smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCN(CC#C)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000074226571 348981353 /nfs/dbraw/zinc/98/13/53/348981353.db2.gz OXNSVNBVCPAVGQ-UHFFFAOYSA-N -2 1 296.286 0.041 20 30 CCEDML Cc1cc(C(=O)NC[C@H](C)C#N)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000525194596 333403102 /nfs/dbraw/zinc/40/31/02/333403102.db2.gz MHCCQFSOPYJAFP-ZCFIWIBFSA-N -2 1 287.279 0.634 20 30 CCEDML COC[C@@H](C)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000821681498 606694220 /nfs/dbraw/zinc/69/42/20/606694220.db2.gz MFUSRTIPJQDJAS-LURJTMIESA-N -2 1 290.287 0.073 20 30 CCEDML C#C[C@H](C)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000185341283 631955622 /nfs/dbraw/zinc/95/56/22/631955622.db2.gz WWQCLWUHHMKMDG-ZETCQYMHSA-N -2 1 272.264 0.084 20 30 CCEDML Cn1cnc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)c1 ZINC001258999385 808712281 /nfs/dbraw/zinc/71/22/81/808712281.db2.gz GJDMIEZILAEUBJ-UHFFFAOYSA-N -2 1 278.293 0.798 20 30 CCEDML N#Cc1ccc(C(=O)N=c2[n-]cnn3cccc23)c([O-])c1 ZINC001195733167 846603957 /nfs/dbraw/zinc/60/39/57/846603957.db2.gz BVTCNFXJVZEJPJ-UHFFFAOYSA-N -2 1 279.259 0.981 20 30 CCEDML C#CC[C@H]([N-]S(=O)(=O)c1cc(F)ccc1F)C(=O)[O-] ZINC000161241810 959178418 /nfs/dbraw/zinc/17/84/18/959178418.db2.gz LRIHJTOTOODYNG-VIFPVBQESA-N -2 1 289.259 0.720 20 30 CCEDML C[C@@H](CCC(=O)[O-])C[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000548768412 286066764 /nfs/dbraw/zinc/06/67/64/286066764.db2.gz AJOKXJIYSHIDSE-QMMMGPOBSA-N -2 1 286.309 0.930 20 30 CCEDML N#CCN(CC#N)C(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000833966764 605644523 /nfs/dbraw/zinc/64/45/23/605644523.db2.gz LAZIUDPZAMSADC-UHFFFAOYSA-N -2 1 274.236 0.971 20 30 CCEDML CC1(C)C[C@@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000824796061 607809000 /nfs/dbraw/zinc/80/90/00/607809000.db2.gz MBWDPGVZJBLCOK-RXMQYKEDSA-N -2 1 272.272 0.446 20 30 CCEDML C#CCN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000852732535 613180944 /nfs/dbraw/zinc/18/09/44/613180944.db2.gz DJTFCMYBZTXBFD-JGVFFNPUSA-N -2 1 278.230 0.216 20 30 CCEDML Cc1cc([O-])c(C(=O)C=Cc2ccc(C(=O)[O-])[nH]2)c(=O)o1 ZINC000828134111 614968370 /nfs/dbraw/zinc/96/83/70/614968370.db2.gz CVILHSBFSZYMHT-KTLBGCOUSA-N -2 1 289.243 0.941 20 30 CCEDML C[C@H](C#N)S(=O)(=O)[N-]c1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000088475112 803480254 /nfs/dbraw/zinc/48/02/54/803480254.db2.gz ITFBBJNDAYOERJ-ZCFIWIBFSA-N -2 1 294.292 0.282 20 30 CCEDML N=C(c1nonc1N)N([O-])C(=O)Cc1ccc([S-])cc1 ZINC001183184305 843974338 /nfs/dbraw/zinc/97/43/38/843974338.db2.gz PCELWXRHMSTTFB-UHFFFAOYSA-N -2 1 293.308 0.726 20 30 CCEDML C=C(C)CO[N-]C(=O)CNC(=O)c1ncccc1[O-] ZINC001300220230 925751301 /nfs/dbraw/zinc/75/13/01/925751301.db2.gz PWKALRUZEJSRMO-UHFFFAOYSA-N -2 1 265.269 0.141 20 30 CCEDML C#CC[C@@H](NC(=O)C(=O)c1ccc([O-])cc1)C(=O)[O-] ZINC001588393357 983397500 /nfs/dbraw/zinc/39/75/00/983397500.db2.gz AKPVBEZIEMCZDH-SNVBAGLBSA-N -2 1 261.233 0.168 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]C2(C(=O)[O-])CCC2)o1 ZINC000287500977 353650441 /nfs/dbraw/zinc/65/04/41/353650441.db2.gz LHPGIURVZJXWGG-UHFFFAOYSA-N -2 1 270.266 0.437 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H]2C=C[C@H](C(=O)[O-])C2)o1 ZINC000558473389 291057713 /nfs/dbraw/zinc/05/77/13/291057713.db2.gz PQPULWAFKOPCDK-YUMQZZPRSA-N -2 1 282.277 0.459 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CCC[C@H]2C(=O)[O-])o1 ZINC000296902560 200030038 /nfs/dbraw/zinc/03/00/38/200030038.db2.gz JLBSQXWIKMAEIR-PSASIEDQSA-N -2 1 298.320 0.930 20 30 CCEDML C[C@@H](CC[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000806634710 640793616 /nfs/dbraw/zinc/79/36/16/640793616.db2.gz KUHOPORLNBAXCJ-ZETCQYMHSA-N -2 1 272.282 0.540 20 30 CCEDML N#Cc1ccc(NC(=O)Cn2nn[n-]c2=S)c([O-])c1 ZINC001177741103 842664835 /nfs/dbraw/zinc/66/48/35/842664835.db2.gz SXQLMSWYJDWKFU-UHFFFAOYSA-N -2 1 276.281 0.178 20 30 CCEDML CC[C@H](C(=O)[O-])N(C)Cc1cc(=O)n2[n-]cc(C#N)c2n1 ZINC001573767387 960623544 /nfs/dbraw/zinc/62/35/44/960623544.db2.gz ASYOZNFWDKVNNY-SNVBAGLBSA-N -2 1 289.295 0.602 20 30 CCEDML C[C@](CCF)([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC001592507474 978326256 /nfs/dbraw/zinc/32/62/56/978326256.db2.gz KGQRAVTTYBLHGE-SNVBAGLBSA-N -2 1 290.272 0.632 20 30 CCEDML C=C(C)C[C@@H](NC(=O)CCCc1nn[n-]n1)C(=O)[O-] ZINC001588541142 983606289 /nfs/dbraw/zinc/60/62/89/983606289.db2.gz STGAXXSRUSQDSX-MRVPVSSYSA-N -2 1 267.289 0.058 20 30 CCEDML C=C(CCC(=O)[O-])C(=O)NC(CC)(CC)c1nn[n-]n1 ZINC001588621576 983720174 /nfs/dbraw/zinc/72/01/74/983720174.db2.gz GZMSQWJMXIPWDO-UHFFFAOYSA-N -2 1 281.316 0.752 20 30 CCEDML C[C@]([N-]S(=O)(=O)c1ccc(C#N)o1)(C(=O)[O-])C1CC1 ZINC001593333887 994907026 /nfs/dbraw/zinc/90/70/26/994907026.db2.gz IOTNUGPVCWDOQC-LLVKDONJSA-N -2 1 284.293 0.683 20 30 CCEDML CC[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287195577 353631422 /nfs/dbraw/zinc/63/14/22/353631422.db2.gz LGZXNOQWFGSPLL-ZETCQYMHSA-N -2 1 258.255 0.293 20 30 CCEDML CC[C@@H](CC[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000296845219 389011032 /nfs/dbraw/zinc/01/10/32/389011032.db2.gz CCTZYYJJTBZNRF-QMMMGPOBSA-N -2 1 286.309 0.930 20 30 CCEDML C=C(C)CN(C)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000180423148 326851041 /nfs/dbraw/zinc/85/10/41/326851041.db2.gz MBYAOTVAALXPGF-UHFFFAOYSA-N -2 1 288.307 0.980 20 30 CCEDML CC(C)[C@@H](C)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000735703207 581651019 /nfs/dbraw/zinc/65/10/19/581651019.db2.gz SSYHHXDJDHXUEK-ZCFIWIBFSA-N -2 1 274.288 0.692 20 30 CCEDML CCCCOCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000736460825 581771037 /nfs/dbraw/zinc/77/10/37/581771037.db2.gz RPIWTSQNRIKXNU-UHFFFAOYSA-N -2 1 290.287 0.217 20 30 CCEDML N#Cc1[n-]c(NC(=O)CCC2CCC2)nc1-c1nn[n-]n1 ZINC000822815562 606591467 /nfs/dbraw/zinc/59/14/67/606591467.db2.gz SWGYSSXUDPVVSW-UHFFFAOYSA-N -2 1 286.299 0.980 20 30 CCEDML Cc1oc(C)c(Oc2[nH]c(=O)nc3cn[n-]c32)c1[O-] ZINC001233940567 806151849 /nfs/dbraw/zinc/15/18/49/806151849.db2.gz XSFMDRKHOFSFCW-SCSAIBSYSA-N -2 1 262.225 0.244 20 30 CCEDML O=C([O-])C[C@H](O)C(=O)Oc1cccc(/C=N/[O-])c1 ZINC001226115090 805193391 /nfs/dbraw/zinc/19/33/91/805193391.db2.gz WOCFWFXMTFSASL-DAVUEJTQSA-N -2 1 253.210 0.236 20 30 CCEDML N#Cc1cc([O-])cc(C(=O)N2CCO[C@@H](C(=O)[O-])C2)c1 ZINC001594617100 956246549 /nfs/dbraw/zinc/24/65/49/956246549.db2.gz CYBUWJSKJZLGJG-LLVKDONJSA-N -2 1 276.248 0.189 20 30 CCEDML C=C(CCC(=O)[O-])C(=O)N[C@@H](CCSC)c1nn[n-]n1 ZINC001588630155 983741839 /nfs/dbraw/zinc/74/18/39/983741839.db2.gz FKPDWVGOSFKNKX-QMMMGPOBSA-N -2 1 299.356 0.531 20 30 CCEDML COC(=O)C[C@H](NC(=O)c1ccc(C#N)c([O-])c1)C(=O)[O-] ZINC001598838055 996502464 /nfs/dbraw/zinc/50/24/64/996502464.db2.gz IWLSRDQNQCHCCN-VIFPVBQESA-N -2 1 292.247 0.010 20 30 CCEDML COC[C@@H](NC(=O)c1cc([O-])cc(C#N)c1)C(=O)[O-] ZINC001599171534 998615687 /nfs/dbraw/zinc/61/56/87/998615687.db2.gz HQQBFLLHPAUZSE-SNVBAGLBSA-N -2 1 264.237 0.093 20 30 CCEDML O=C1[N-]C(=O)C(=N[N-]c2c(F)cccc2F)C(=O)N1 ZINC000006505359 624483900 /nfs/dbraw/zinc/48/39/00/624483900.db2.gz WHXIUCIEQJNAGH-UHFFFAOYSA-N -2 1 268.179 0.099 20 30 CCEDML COC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccc(C#N)c([O-])c1 ZINC001598693317 995097635 /nfs/dbraw/zinc/09/76/35/995097635.db2.gz RRKADQRLDOWAJW-VIFPVBQESA-N -2 1 292.247 0.010 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]C2(C(=O)[O-])CC2)o1 ZINC000287527225 353651580 /nfs/dbraw/zinc/65/15/80/353651580.db2.gz MUUHSYMZAYHJKA-UHFFFAOYSA-N -2 1 256.239 0.047 20 30 CCEDML Cc1[nH]nc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1C ZINC000822414623 606158475 /nfs/dbraw/zinc/15/84/75/606158475.db2.gz NQYZZKUKMOUDJZ-UHFFFAOYSA-N -2 1 298.270 0.054 20 30 CCEDML C=CCOC[C@H](CS(=O)(=O)[O-])Oc1cnc[n-]c1=O ZINC001227048689 805314674 /nfs/dbraw/zinc/31/46/74/805314674.db2.gz JASSFXOPMYDOBY-MRVPVSSYSA-N -2 1 290.297 0.020 20 30 CCEDML CCN(Cc1cc(=O)n2[n-]cc(C#N)c2n1)[C@@H](C)C(=O)[O-] ZINC001573881541 961281434 /nfs/dbraw/zinc/28/14/34/961281434.db2.gz PVVVCSKNDQRWBS-QMMMGPOBSA-N -2 1 289.295 0.602 20 30 CCEDML COCCN(CC(=O)[O-])C(=O)c1ccc(C#N)c([O-])c1 ZINC001604591813 973681173 /nfs/dbraw/zinc/68/11/73/973681173.db2.gz BRPYKGWKALHXBH-UHFFFAOYSA-N -2 1 278.264 0.437 20 30 CCEDML C=CCOC[C@@H](NC(=O)c1ccc([O-])cn1)C(=O)[O-] ZINC001588862220 984417384 /nfs/dbraw/zinc/41/73/84/984417384.db2.gz SANVKZZJHZMOPC-SNVBAGLBSA-N -2 1 266.253 0.173 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]Cc2ccc(C(=O)[O-])o2)o1 ZINC000558473075 291057708 /nfs/dbraw/zinc/05/77/08/291057708.db2.gz JZWNTFRYMJLHBU-UHFFFAOYSA-N -2 1 296.260 0.921 20 30 CCEDML N#Cc1cc([O-])cc(C(=O)N=c2nc3ccccn3[n-]2)c1 ZINC000589196092 359368377 /nfs/dbraw/zinc/36/83/77/359368377.db2.gz WRLADVKSCKGPNU-UHFFFAOYSA-N -2 1 279.259 0.981 20 30 CCEDML CC(C)[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000262255273 190051547 /nfs/dbraw/zinc/05/15/47/190051547.db2.gz DYJLBONWTXMIKQ-VIFPVBQESA-N -2 1 272.282 0.539 20 30 CCEDML CC[C@@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)CC(=O)[O-] ZINC000548768449 286066820 /nfs/dbraw/zinc/06/68/20/286066820.db2.gz UHVRHJIKVCVTKV-MRVPVSSYSA-N -2 1 286.309 0.930 20 30 CCEDML CCc1ocnc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000736714303 581823283 /nfs/dbraw/zinc/82/32/83/581823283.db2.gz UYZJALWUGMTXQD-UHFFFAOYSA-N -2 1 299.254 0.264 20 30 CCEDML C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000819866431 597632164 /nfs/dbraw/zinc/63/21/64/597632164.db2.gz WTLGQHJTXOXJDC-QMMMGPOBSA-N -2 1 291.189 0.767 20 30 CCEDML CCO[N-]C(=O)CNC(=O)c1ccc(C#N)c([O-])c1 ZINC000846489854 615371069 /nfs/dbraw/zinc/37/10/69/615371069.db2.gz FCTHKLFUKOMGLC-UHFFFAOYSA-N -2 1 263.253 0.061 20 30 CCEDML CC1(C#N)CN(C(=O)c2cc(S(=O)(=O)[O-])ccc2[O-])C1 ZINC001148915172 840901772 /nfs/dbraw/zinc/90/17/72/840901772.db2.gz KDQRZNZMOWQHKZ-UHFFFAOYSA-N -2 1 296.304 0.625 20 30 CCEDML N=C(c1nonc1N)N([O-])C(=O)C1(C(=O)[O-])CCCCC1 ZINC001180434640 843165594 /nfs/dbraw/zinc/16/55/94/843165594.db2.gz ONIOBEDFEAEQEQ-UHFFFAOYSA-N -2 1 297.271 0.230 20 30 CCEDML N#Cc1cccc(C(=O)N([O-])C(=N)c2nonc2N)c1[O-] ZINC001193635376 846131804 /nfs/dbraw/zinc/13/18/04/846131804.db2.gz SUQFQQBJEXBPJI-UHFFFAOYSA-N -2 1 288.223 0.086 20 30 CCEDML CCOC(=O)c1c[n-]c(NC(=O)[C@](C)(C#N)CC(=O)[O-])n1 ZINC001591268608 951103226 /nfs/dbraw/zinc/10/32/26/951103226.db2.gz JBFWMIMPLMGHMK-LBPRGKRZSA-N -2 1 294.267 0.529 20 30 CCEDML CC(C)(C)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287326757 196832414 /nfs/dbraw/zinc/83/24/14/196832414.db2.gz VOCCLEKURDWUHG-VIFPVBQESA-N -2 1 286.309 0.929 20 30 CCEDML Cc1cc(C(=O)N(C)CCC#N)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000353841913 228158433 /nfs/dbraw/zinc/15/84/33/228158433.db2.gz MHKNRBYSUHJXED-UHFFFAOYSA-N -2 1 287.279 0.730 20 30 CCEDML Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)oc1C ZINC000822183836 607145871 /nfs/dbraw/zinc/14/58/71/607145871.db2.gz KAUQMXGADDEYAT-UHFFFAOYSA-N -2 1 298.266 0.924 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)o1 ZINC000806636686 624635798 /nfs/dbraw/zinc/63/57/98/624635798.db2.gz SUYDLZNTHPRCQI-VIFPVBQESA-N -2 1 284.293 0.683 20 30 CCEDML C#C[C@@H](C)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000185341299 638765093 /nfs/dbraw/zinc/76/50/93/638765093.db2.gz WWQCLWUHHMKMDG-SSDOTTSWSA-N -2 1 272.264 0.084 20 30 CCEDML N#Cc1ccc([O-])cc1OC(=O)[C@@H](O)CC(=O)[O-] ZINC001228005957 805407449 /nfs/dbraw/zinc/40/74/49/805407449.db2.gz UPNMAVLRXSXZJA-QMMMGPOBSA-N -2 1 251.194 0.005 20 30 CCEDML C[C@H](C#N)S(=O)(=O)[N-]c1scc([O-])c1C#N ZINC001193107640 900032611 /nfs/dbraw/zinc/03/26/11/900032611.db2.gz ZDDHHGWFYOTDIC-RXMQYKEDSA-N -2 1 257.296 0.979 20 30 CCEDML N#Cc1ccc(C(=O)NC2(C(=O)[O-])CCOCC2)cc1[O-] ZINC001594617464 956249333 /nfs/dbraw/zinc/24/93/33/956249333.db2.gz AHDLWJJOYLZCKM-UHFFFAOYSA-N -2 1 290.275 0.627 20 30 CCEDML CC(C)[C@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287199400 353631605 /nfs/dbraw/zinc/63/16/05/353631605.db2.gz LQEGOCRSAKMZES-VIFPVBQESA-N -2 1 286.309 0.786 20 30 CCEDML C[C@@H](CCC[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287475947 353648880 /nfs/dbraw/zinc/64/88/80/353648880.db2.gz JRUPKSHRROSEBJ-QMMMGPOBSA-N -2 1 286.309 0.930 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]CCCC(=O)[O-])o1 ZINC000262291509 131209082 /nfs/dbraw/zinc/20/90/82/131209082.db2.gz HKSRNHYFNNZCJD-UHFFFAOYSA-N -2 1 258.255 0.294 20 30 CCEDML Cn1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1 ZINC000822684773 606966454 /nfs/dbraw/zinc/96/64/54/606966454.db2.gz HRMIBOCBAUCTDY-UHFFFAOYSA-N -2 1 283.255 0.052 20 30 CCEDML C=CCC[C@H]([N-]S(=O)(=O)c1c[nH]nc1Cl)C(=O)[O-] ZINC000837287489 613590550 /nfs/dbraw/zinc/59/05/50/613590550.db2.gz FRSAFWWEAYORQE-LURJTMIESA-N -2 1 293.732 0.761 20 30 CCEDML C[C@@H]1CC[C@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1 ZINC000824911057 641852791 /nfs/dbraw/zinc/85/27/91/641852791.db2.gz ZXSSYHDAKQCCGH-RQJHMYQMSA-N -2 1 286.299 0.836 20 30 CCEDML COC(=O)c1ccc([O-])c([N-]S(=O)(=O)[C@H](C)C#N)c1 ZINC001193146003 846004369 /nfs/dbraw/zinc/00/43/69/846004369.db2.gz FFOWOJCYBHPHMI-SSDOTTSWSA-N -2 1 284.293 0.833 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1cccc([O-])c1F ZINC001588419151 958192994 /nfs/dbraw/zinc/19/29/94/958192994.db2.gz UFWQJKIKPLKGDH-UHFFFAOYSA-N -2 1 251.213 0.691 20 30 CCEDML C#CC[C@H](NC(=O)c1ccc2n[n-]c(=S)n2c1)C(=O)[O-] ZINC001573302651 962659674 /nfs/dbraw/zinc/65/96/74/962659674.db2.gz DDEHSZXRMDWJCF-QMMMGPOBSA-N -2 1 290.304 0.224 20 30 CCEDML CC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287195572 353631448 /nfs/dbraw/zinc/63/14/48/353631448.db2.gz LGZXNOQWFGSPLL-SSDOTTSWSA-N -2 1 258.255 0.293 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C2CCC2)o1 ZINC000558475688 291057542 /nfs/dbraw/zinc/05/75/42/291057542.db2.gz UTNQVZPDXVMIHW-SNVBAGLBSA-N -2 1 284.293 0.683 20 30 CCEDML C[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)[C@H](C)C(=O)[O-] ZINC000560481738 291104429 /nfs/dbraw/zinc/10/44/29/291104429.db2.gz SQGULSKWKHVNTN-BQBZGAKWSA-N -2 1 272.282 0.539 20 30 CCEDML CC#CCNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000179677598 260062946 /nfs/dbraw/zinc/06/29/46/260062946.db2.gz UMQYUOLPLOCCLE-UHFFFAOYSA-N -2 1 272.264 0.085 20 30 CCEDML O=C([O-])c1occc1C=NNc1nc2[nH][n-]cc-2c(=O)n1 ZINC000740280470 581319337 /nfs/dbraw/zinc/31/93/37/581319337.db2.gz BSWUNHZFWUKWCM-UHFFFAOYSA-N -2 1 288.223 0.169 20 30 CCEDML N#Cc1[n-]c(NC(=O)C2=COCCC2)nc1-c1nn[n-]n1 ZINC000737704496 581322633 /nfs/dbraw/zinc/32/26/33/581322633.db2.gz GSEZMYRVWWIQNM-UHFFFAOYSA-N -2 1 286.255 0.094 20 30 CCEDML C[C@](C#N)(CC(=O)[O-])C(=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000819866428 597631910 /nfs/dbraw/zinc/63/19/10/597631910.db2.gz WTLGQHJTXOXJDC-MRVPVSSYSA-N -2 1 291.189 0.767 20 30 CCEDML C=CCCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000819733860 613465264 /nfs/dbraw/zinc/46/52/64/613465264.db2.gz DCEZUIDGGWZHNS-UHFFFAOYSA-N -2 1 272.272 0.756 20 30 CCEDML Cc1cc([O-])c(C(=O)C=Cc2c[nH]c(C(=O)[O-])c2)c(=O)o1 ZINC000828136314 614968712 /nfs/dbraw/zinc/96/87/12/614968712.db2.gz UCVQXOJXQALDGY-ZZKXABKFSA-N -2 1 289.243 0.941 20 30 CCEDML N#Cc1c(=O)[n-]cc2c1CCCC2=NNCC(=O)[O-] ZINC000844600461 643228312 /nfs/dbraw/zinc/22/83/12/643228312.db2.gz VFEKEZCQHDGMFC-UHFFFAOYSA-N -2 1 260.253 0.373 20 30 CCEDML COC(=O)CCS(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001188389514 844876757 /nfs/dbraw/zinc/87/67/57/844876757.db2.gz ZAWJOWXTUXVPPH-UHFFFAOYSA-N -2 1 284.293 0.569 20 30 CCEDML N=C(c1nonc1N)N([O-])C(=O)c1c(F)ccc(F)c1[O-] ZINC001192694851 845895296 /nfs/dbraw/zinc/89/52/96/845895296.db2.gz PNSNENGFFAKPJJ-UHFFFAOYSA-N -2 1 299.193 0.493 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1cnc2nc(C)ccc2c1[O-] ZINC001588418626 958182447 /nfs/dbraw/zinc/18/24/47/958182447.db2.gz OGZWKTABMYKVRH-UHFFFAOYSA-N -2 1 299.286 0.804 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1c[n-]c2nc(C)ccc2c1=O ZINC001588418626 958182461 /nfs/dbraw/zinc/18/24/61/958182461.db2.gz OGZWKTABMYKVRH-UHFFFAOYSA-N -2 1 299.286 0.804 20 30 CCEDML C=CCCO[N-]C(=O)[C@H]1CO[C@@H](CCC(=O)[O-])C1 ZINC001588460388 958474819 /nfs/dbraw/zinc/47/48/19/958474819.db2.gz DBKFFOMJVUQPDH-ZJUUUORDSA-N -2 1 257.286 0.880 20 30 CCEDML C[C@H](CS(=O)(=O)[N-]c1cccc(CC#N)n1)C(=O)[O-] ZINC001571019973 963339542 /nfs/dbraw/zinc/33/95/42/963339542.db2.gz PQYYZVHTQDSONH-MRVPVSSYSA-N -2 1 283.309 0.610 20 30 CCEDML C#CCC[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)o1 ZINC001588453656 983476984 /nfs/dbraw/zinc/47/69/84/983476984.db2.gz KXKPOMFJLMEDQC-UHFFFAOYSA-N -2 1 277.685 0.933 20 30 CCEDML N#Cc1[n-]c(NC(=O)c2ccncc2F)nc1-c1nn[n-]n1 ZINC000737706058 581336655 /nfs/dbraw/zinc/33/66/55/581336655.db2.gz VHDBBQPJSJLSHO-UHFFFAOYSA-N -2 1 299.229 0.248 20 30 CCEDML CC#CC[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-]CC#CC ZINC000763174179 581989388 /nfs/dbraw/zinc/98/93/88/581989388.db2.gz OGNPHPZWDQUVOS-UHFFFAOYSA-N -2 1 292.232 0.536 20 30 CCEDML Cc1nnc(NN=Cc2ccc(-c3nnn[n-]3)o2)[n-]c1=O ZINC000822515508 599332592 /nfs/dbraw/zinc/33/25/92/599332592.db2.gz NJALDQJARMTQMW-UHFFFAOYSA-N -2 1 287.243 0.105 20 30 CCEDML Cc1nnc(NN=Cc2ccc(-c3nn[n-]n3)o2)[n-]c1=O ZINC000822515508 599332594 /nfs/dbraw/zinc/33/25/94/599332594.db2.gz NJALDQJARMTQMW-UHFFFAOYSA-N -2 1 287.243 0.105 20 30 CCEDML CCO[N-]C(=O)CNC(=O)c1cc([O-])cc(C#N)c1 ZINC000846492486 615371006 /nfs/dbraw/zinc/37/10/06/615371006.db2.gz BKZLJBNTAISSJS-UHFFFAOYSA-N -2 1 263.253 0.061 20 30 CCEDML CC[C@H](SC)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000825159789 615867556 /nfs/dbraw/zinc/86/75/56/615867556.db2.gz UFSZYAWEODXITM-LURJTMIESA-N -2 1 292.328 0.542 20 30 CCEDML C[C@H](CC(=O)[O-])[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000287079279 353625940 /nfs/dbraw/zinc/62/59/40/353625940.db2.gz BZGAYTDLQAJNOR-ZCFIWIBFSA-N -2 1 258.255 0.293 20 30 CCEDML C[C@@H](C(=O)[O-])[C@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000560481741 291104456 /nfs/dbraw/zinc/10/44/56/291104456.db2.gz SQGULSKWKHVNTN-RQJHMYQMSA-N -2 1 272.282 0.539 20 30 CCEDML O=C([O-])c1cccc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)c1 ZINC000814843078 598201552 /nfs/dbraw/zinc/20/15/52/598201552.db2.gz KPDNVVCDVDORKL-UHFFFAOYSA-N -2 1 298.262 0.576 20 30 CCEDML O=C([O-])c1ccc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)o1 ZINC000740122434 599886899 /nfs/dbraw/zinc/88/68/99/599886899.db2.gz DMVFQIPTGBFJLB-UHFFFAOYSA-N -2 1 288.223 0.169 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)o1 ZINC000806636684 624635965 /nfs/dbraw/zinc/63/59/65/624635965.db2.gz SUYDLZNTHPRCQI-SECBINFHSA-N -2 1 284.293 0.683 20 30 CCEDML N#Cc1cc([N-]S(=O)(=O)c2ncc[nH]2)ccc1[O-] ZINC001190728258 845479961 /nfs/dbraw/zinc/47/99/61/845479961.db2.gz LGEDEFXRXXXLMN-UHFFFAOYSA-N -2 1 264.266 0.788 20 30 CCEDML N=C(c1nonc1N)N([O-])C(=O)c1cc(F)c([O-])cc1F ZINC001192852888 845923418 /nfs/dbraw/zinc/92/34/18/845923418.db2.gz MVVJNFNCUDJDID-UHFFFAOYSA-N -2 1 299.193 0.493 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1ccc(F)c([O-])c1 ZINC001602691807 971299566 /nfs/dbraw/zinc/29/95/66/971299566.db2.gz ZZEPOKJZRCDNSQ-UHFFFAOYSA-N -2 1 251.213 0.691 20 30 CCEDML CC[C@](COC)(NC(=O)c1cc([O-])cc(C#N)c1)C(=O)[O-] ZINC001595195276 979912044 /nfs/dbraw/zinc/91/20/44/979912044.db2.gz ZKXKOIAIHLRMEM-CQSZACIVSA-N -2 1 292.291 0.873 20 30 CCEDML CC[C@@H](C#N)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000172638388 389491830 /nfs/dbraw/zinc/49/18/30/389491830.db2.gz RKOHAXJXBSXYTR-ZETCQYMHSA-N -2 1 287.279 0.364 20 30 CCEDML CC(C)(CC(=O)[O-])[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000548770267 286066768 /nfs/dbraw/zinc/06/67/68/286066768.db2.gz WNVMTOREAZRNCC-UHFFFAOYSA-N -2 1 272.282 0.683 20 30 CCEDML C=CCC[C@@H](NS(=O)(=O)c1c(C)o[n-]c1=N)C(=O)[O-] ZINC000581606076 336110988 /nfs/dbraw/zinc/11/09/88/336110988.db2.gz PZZDZFHEUZQTTK-SSDOTTSWSA-N -2 1 289.313 0.093 20 30 CCEDML C=CCC[C@@H]([N-]S(=O)(=O)c1c(C)onc1N)C(=O)[O-] ZINC000581606076 336110990 /nfs/dbraw/zinc/11/09/90/336110990.db2.gz PZZDZFHEUZQTTK-SSDOTTSWSA-N -2 1 289.313 0.093 20 30 CCEDML CSC[C@@H](C)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000737179216 581919518 /nfs/dbraw/zinc/91/95/18/581919518.db2.gz JJMBIVIQCYOJBH-RXMQYKEDSA-N -2 1 292.328 0.399 20 30 CCEDML Cc1cncc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1 ZINC000822399938 599314889 /nfs/dbraw/zinc/31/48/89/599314889.db2.gz PXHBNLOIIHZZHW-UHFFFAOYSA-N -2 1 295.266 0.417 20 30 CCEDML CC(N=NC1=NCC(=O)[N-]1)[C@@H](C)CCCCC(=O)[O-] ZINC000863177657 613653907 /nfs/dbraw/zinc/65/39/07/613653907.db2.gz SSOJNRLDMHCVLJ-QMMMGPOBSA-N -2 1 268.317 0.719 20 30 CCEDML CC[C@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000806634612 615726721 /nfs/dbraw/zinc/72/67/21/615726721.db2.gz JESAUVDGMVOVHZ-SSDOTTSWSA-N -2 1 272.282 0.540 20 30 CCEDML C[C@H]1C(N=NC2=NC(=O)C(=O)[N-]2)CC[C@@H](C(=O)[O-])C1(C)C ZINC000814890652 641081193 /nfs/dbraw/zinc/08/11/93/641081193.db2.gz ZUCKUESMERDTTJ-BQBZGAKWSA-N -2 1 294.311 0.101 20 30 CCEDML N#Cc1cc([O-])cc(C(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)c1 ZINC001594617488 956248960 /nfs/dbraw/zinc/24/89/60/956248960.db2.gz MRAYGHIMLXGAKH-AOOOYVTPSA-N -2 1 260.249 0.857 20 30 CCEDML C=C(C)C[C@H]([N-]S(=O)(=O)c1ccns1)C(=O)[O-] ZINC001588555417 983634668 /nfs/dbraw/zinc/63/46/68/983634668.db2.gz IDGYANHRBAMCSP-ZETCQYMHSA-N -2 1 276.339 0.841 20 30 CCEDML C[C@H]1CN(C(=O)c2cc([O-])cc(C#N)c2)C[C@@H](C(=O)[O-])O1 ZINC001599924581 985183265 /nfs/dbraw/zinc/18/32/65/985183265.db2.gz OWXZITZWXXQJOS-UFBFGSQYSA-N -2 1 290.275 0.578 20 30 CCEDML CC(C)([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC001590879056 990789438 /nfs/dbraw/zinc/78/94/38/990789438.db2.gz HDPLROOOIKQARE-UHFFFAOYSA-N -2 1 258.255 0.293 20 30 CCEDML C#CC(C)(C)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000266871503 352728196 /nfs/dbraw/zinc/72/81/96/352728196.db2.gz XSCASOVUCMJTPJ-UHFFFAOYSA-N -2 1 286.291 0.886 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]C2(C(=O)[O-])CCCC2)o1 ZINC000287494608 353649459 /nfs/dbraw/zinc/64/94/59/353649459.db2.gz KXSRFRWDJNYCFI-UHFFFAOYSA-N -2 1 284.293 0.827 20 30 CCEDML C[C@H](CC=NN=C1[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC001592470991 978227908 /nfs/dbraw/zinc/22/79/08/978227908.db2.gz PBPIMPIJBAWFCE-MRVPVSSYSA-N -2 1 295.320 0.822 20 30 CCEDML CC(C)(C)[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287326753 353639453 /nfs/dbraw/zinc/63/94/53/353639453.db2.gz VOCCLEKURDWUHG-SECBINFHSA-N -2 1 286.309 0.929 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@H]2CCCS2)nc1-c1nn[n-]n1 ZINC000822815662 599315180 /nfs/dbraw/zinc/31/51/80/599315180.db2.gz VXEGWGXMMPLLTI-ZCFIWIBFSA-N -2 1 290.312 0.296 20 30 CCEDML Cc1cc(=O)[n-]c(NN=Cc2cccn2CC(=O)[O-])n1 ZINC000833747313 605096655 /nfs/dbraw/zinc/09/66/55/605096655.db2.gz VUCOYFFLGXRLLV-UHFFFAOYSA-N -2 1 275.268 0.823 20 30 CCEDML CC(N=NC1=NC(=O)C(=O)[N-]1)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C ZINC000814890556 613653884 /nfs/dbraw/zinc/65/38/84/613653884.db2.gz XTAMBKWNVXPWPC-SFYZADRCSA-N -2 1 294.311 0.101 20 30 CCEDML O=C([O-])C1CC(=NN=C2[N-]S(=O)(=O)c3ccccc32)C1 ZINC000814798750 641075195 /nfs/dbraw/zinc/07/51/95/641075195.db2.gz NBEYLTFQIFEJQM-UHFFFAOYSA-N -2 1 293.304 0.576 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]C[C@H](C(=O)[O-])C2CCC2)o1 ZINC000596025322 360777403 /nfs/dbraw/zinc/77/74/03/360777403.db2.gz UKUTZXSOIYHFDZ-JTQLQIEISA-N -2 1 298.320 0.930 20 30 CCEDML C[C@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000514881924 249110738 /nfs/dbraw/zinc/11/07/38/249110738.db2.gz UYSLMYPZZPMRMY-ZCFIWIBFSA-N -2 1 258.255 0.150 20 30 CCEDML N#CCN(CC(=O)[O-])C(=O)c1n[n-]c2ccccc2c1=O ZINC000739085441 581174715 /nfs/dbraw/zinc/17/47/15/581174715.db2.gz GPKBMZVTBCTUJO-UHFFFAOYSA-N -2 1 286.247 0.386 20 30 CCEDML N#Cc1[n-]c(NC(=O)CCn2cccc2)nc1-c1nn[n-]n1 ZINC000822814972 606197274 /nfs/dbraw/zinc/19/72/74/606197274.db2.gz MIYQMXRHXOQNBX-UHFFFAOYSA-N -2 1 297.282 0.292 20 30 CCEDML N#Cc1[n-]c(NC(=O)c2cccc(F)n2)nc1-c1nn[n-]n1 ZINC000826382572 608117006 /nfs/dbraw/zinc/11/70/06/608117006.db2.gz KKXSIDMQWPZHNC-UHFFFAOYSA-N -2 1 299.229 0.248 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1ccc(C#N)c([O-])c1 ZINC001588416736 958165779 /nfs/dbraw/zinc/16/57/79/958165779.db2.gz SWVLYSSBXLTLOC-UHFFFAOYSA-N -2 1 258.233 0.424 20 30 CCEDML CC(CCC(=O)[O-])N=Nc1nc2[nH][n-]cc-2c(=O)n1 ZINC001592471042 978228934 /nfs/dbraw/zinc/22/89/34/978228934.db2.gz USYLBJCGQNTVJW-UHFFFAOYSA-N -2 1 264.245 0.085 20 30 CCEDML C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000287241018 353633975 /nfs/dbraw/zinc/63/39/75/353633975.db2.gz ORCSVYWIZBSDIP-ZETCQYMHSA-N -2 1 272.282 0.683 20 30 CCEDML N#Cc1cc([O-])cc(C(=O)NCCc2n[n-]c(=N)o2)c1 ZINC000586809819 359294000 /nfs/dbraw/zinc/29/40/00/359294000.db2.gz GCOVWQGVTAQNAQ-UHFFFAOYSA-N -2 1 273.252 0.032 20 30 CCEDML O=C([O-])Cn1cc(/C=C\C(=O)c2ccc([O-])cc2)nn1 ZINC000768850007 581659266 /nfs/dbraw/zinc/65/92/66/581659266.db2.gz WPVNQWOJJXJYCR-UTCJRWHESA-N -2 1 273.248 0.964 20 30 CCEDML CC(C)NC(=O)C(C#N)=C([O-])c1ccc(-c2nn[n-]n2)nc1 ZINC000735881048 581669291 /nfs/dbraw/zinc/66/92/91/581669291.db2.gz FYQHQEPEAGQWKC-VIFPVBQESA-N -2 1 299.294 0.109 20 30 CCEDML C[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C(N)=O)c([O-])c1 ZINC001193162383 846009645 /nfs/dbraw/zinc/00/96/45/846009645.db2.gz YLCYJVMBWHTJFO-LURJTMIESA-N -2 1 269.282 0.145 20 30 CCEDML C[C@@H](C#N)S(=O)(=O)[N-]c1scc([O-])c1C#N ZINC001193107644 900033045 /nfs/dbraw/zinc/03/30/45/900033045.db2.gz ZDDHHGWFYOTDIC-YFKPBYRVSA-N -2 1 257.296 0.979 20 30 CCEDML N#Cc1ccc(C(=O)N[C@H]2C[C@H](C(=O)[O-])C2)cc1[O-] ZINC001574790860 957807504 /nfs/dbraw/zinc/80/75/04/957807504.db2.gz APEHDBACVGQDFF-MGCOHNPYSA-N -2 1 260.249 0.857 20 30 CCEDML CC#CCN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001588478502 969884035 /nfs/dbraw/zinc/88/40/35/969884035.db2.gz CSTVUOVPUDSOKN-RKDXNWHRSA-N -2 1 292.257 0.606 20 30 CCEDML CCOC[C@H](C(=O)[O-])N(C)C(=O)c1ccc(C#N)c([O-])c1 ZINC001596876056 985724098 /nfs/dbraw/zinc/72/40/98/985724098.db2.gz SDHIKQSULSWYRK-LLVKDONJSA-N -2 1 292.291 0.826 20 30 CCEDML Cc1nnc([S-])n(N=Cc2cccc(F)c2[O-])c1=O ZINC000755510196 581643436 /nfs/dbraw/zinc/64/34/36/581643436.db2.gz FCHRTUXMIFFZEX-UHFFFAOYSA-N -2 1 280.284 0.962 20 30 CCEDML C#CCCNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000746260486 581905642 /nfs/dbraw/zinc/90/56/42/581905642.db2.gz NZTUCZDDKJPVAP-UHFFFAOYSA-N -2 1 272.264 0.498 20 30 CCEDML CSCCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000737183447 581919996 /nfs/dbraw/zinc/91/99/96/581919996.db2.gz SCPFTPLQFKCMSC-UHFFFAOYSA-N -2 1 292.328 0.543 20 30 CCEDML Cc1cc(=O)[n-]c(NN=Cc2ccc(C(=O)[O-])[nH]2)n1 ZINC000749808067 582023236 /nfs/dbraw/zinc/02/32/36/582023236.db2.gz TZZFZMRRIYVQMS-UHFFFAOYSA-N -2 1 261.241 0.963 20 30 CCEDML C=C(C)C[C@@H](NC(=O)c1cncc([O-])c1)C(=O)[O-] ZINC000910286682 613356235 /nfs/dbraw/zinc/35/62/35/613356235.db2.gz KOGJSGVMTXIQHO-SNVBAGLBSA-N -2 1 250.254 0.936 20 30 CCEDML C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1c[nH]nc1Cl ZINC000837292796 613448881 /nfs/dbraw/zinc/44/88/81/613448881.db2.gz RLXNNMQARDKWQV-LURJTMIESA-N -2 1 293.732 0.761 20 30 CCEDML CC(=NNc1nc(C)cc(=O)[n-]1)c1cn(CC(=O)[O-])nn1 ZINC000825809546 613657642 /nfs/dbraw/zinc/65/76/42/613657642.db2.gz ZBJGYZLEUAVHCY-UHFFFAOYSA-N -2 1 291.271 0.003 20 30 CCEDML CC(CCCCCCC(=O)[O-])N=NC1=NCC(=O)[N-]1 ZINC000863176798 614378436 /nfs/dbraw/zinc/37/84/36/614378436.db2.gz DMDNMGANMTZYKU-UHFFFAOYSA-N -2 1 268.317 0.863 20 30 CCEDML C[C@H]1CC[C@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1 ZINC000824911019 641853451 /nfs/dbraw/zinc/85/34/51/641853451.db2.gz ZXSSYHDAKQCCGH-BQBZGAKWSA-N -2 1 286.299 0.836 20 30 CCEDML C[C@@H]1C(N=NC2=NCC(=O)[N-]2)CC[C@@H](C(=O)[O-])C1(C)C ZINC000863177265 645066588 /nfs/dbraw/zinc/06/65/88/645066588.db2.gz LPEWHLBIDWQOKW-SFYZADRCSA-N -2 1 280.328 0.575 20 30 CCEDML O=C([O-])Cn1cc(/C=C2\Cc3cc([O-])ccc3C2=O)nn1 ZINC000588535207 791599554 /nfs/dbraw/zinc/59/95/54/791599554.db2.gz VLYSWIMIHTWCDU-RUDMXATFSA-N -2 1 285.259 0.891 20 30 CCEDML N#Cc1cc(C(=O)Nc2[n-]c(=O)nc3nc[nH]c32)ccc1[O-] ZINC001193515299 846102633 /nfs/dbraw/zinc/10/26/33/846102633.db2.gz MHWJTHRVGXUGLV-UHFFFAOYSA-N -2 1 296.246 0.888 20 30 CCEDML C#C[C@H](CC)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000491428436 332209940 /nfs/dbraw/zinc/20/99/40/332209940.db2.gz PAECWULWEKJSPA-MRVPVSSYSA-N -2 1 286.291 0.886 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@@H]2CCSC2)nc1-c1nn[n-]n1 ZINC000822815542 606816346 /nfs/dbraw/zinc/81/63/46/606816346.db2.gz SSCLMUOKCMMZCY-RXMQYKEDSA-N -2 1 290.312 0.153 20 30 CCEDML O=C([O-])CCNN=C1C(=O)Nc2c1ccc([O-])c2F ZINC001611454562 971060973 /nfs/dbraw/zinc/06/09/73/971060973.db2.gz QTXLZNJBFYKQEU-UHFFFAOYSA-N -2 1 267.216 0.252 20 30 CCEDML C#CCN(C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1)C1CC1 ZINC000274093836 389483866 /nfs/dbraw/zinc/48/38/66/389483866.db2.gz VDOXJHPBNCPLNK-UHFFFAOYSA-N -2 1 298.302 0.982 20 30 CCEDML C#CCN(CC#N)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000491013868 390109352 /nfs/dbraw/zinc/10/93/52/390109352.db2.gz MAFYWHQWSBULLH-UHFFFAOYSA-N -2 1 297.274 0.343 20 30 CCEDML C#CCCCNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000173366565 637217654 /nfs/dbraw/zinc/21/76/54/637217654.db2.gz BMXQAGYHRWAPSD-UHFFFAOYSA-N -2 1 286.291 0.475 20 30 CCEDML N#Cc1cccc(C(=O)N=c2[n-]cnn3cccc23)c1[O-] ZINC001193634875 846131512 /nfs/dbraw/zinc/13/15/12/846131512.db2.gz KSRJWQJOQJQVAE-UHFFFAOYSA-N -2 1 279.259 0.981 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1nc2ccccc2c(=O)[n-]1 ZINC001602692415 971303262 /nfs/dbraw/zinc/30/32/62/971303262.db2.gz OKFBHHKMLILJKS-UHFFFAOYSA-N -2 1 285.259 0.083 20 30 CCEDML CCOC(=O)c1c[n-]c(NC(=O)[C@@](C)(C#N)CC(=O)[O-])n1 ZINC001591268602 951102579 /nfs/dbraw/zinc/10/25/79/951102579.db2.gz JBFWMIMPLMGHMK-GFCCVEGCSA-N -2 1 294.267 0.529 20 30 CCEDML C#CC[C@H](NC(=O)c1c(C)nc(C(C)C)[n-]c1=O)C(=O)[O-] ZINC000149691802 959021992 /nfs/dbraw/zinc/02/19/92/959021992.db2.gz COBPWUFANHLTOV-VIFPVBQESA-N -2 1 291.307 0.408 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]Cc2nc(C(=O)[O-])co2)o1 ZINC001571060812 960757165 /nfs/dbraw/zinc/75/71/65/960757165.db2.gz AMPWTXXEGXKDNH-UHFFFAOYSA-N -2 1 297.248 0.316 20 30 CCEDML N#Cc1ccc(C(=O)N[C@]2(C(=O)[O-])CCOC2)cc1[O-] ZINC001605597228 973895960 /nfs/dbraw/zinc/89/59/60/973895960.db2.gz HYRLZKHQPDPDGV-CYBMUJFWSA-N -2 1 276.248 0.237 20 30 CCEDML C=C(CCC(=O)[O-])C(=O)N[C@H](CCC)c1nn[n-]n1 ZINC001588622032 983721818 /nfs/dbraw/zinc/72/18/18/983721818.db2.gz NWMKGBFWXQANBS-MRVPVSSYSA-N -2 1 267.289 0.578 20 30 CCEDML C=CCOC[C@@H](NC(=O)c1cccc([O-])c1F)C(=O)[O-] ZINC001588861687 984415934 /nfs/dbraw/zinc/41/59/34/984415934.db2.gz JUIPQOGTVRGJTC-SECBINFHSA-N -2 1 283.255 0.917 20 30 CCEDML C[C@@H](CC(=O)[O-])[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000287079273 353626295 /nfs/dbraw/zinc/62/62/95/353626295.db2.gz BZGAYTDLQAJNOR-LURJTMIESA-N -2 1 258.255 0.293 20 30 CCEDML N#C[C@H]1CN(C(=O)c2ccc(NC(=O)[O-])cc2[O-])CCO1 ZINC000740307143 581323058 /nfs/dbraw/zinc/32/30/58/581323058.db2.gz ORQPFZXTNRZBGJ-VIFPVBQESA-N -2 1 291.263 0.847 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@H]2C[C@H]2C2CC2)nc1-c1nn[n-]n1 ZINC000822815691 606286631 /nfs/dbraw/zinc/28/66/31/606286631.db2.gz XMGOTPSJIBOZBB-BQBZGAKWSA-N -2 1 284.283 0.446 20 30 CCEDML N#Cc1[n-]c(NC(=O)C2CC(F)(F)C2)nc1-c1nn[n-]n1 ZINC000822814331 606632938 /nfs/dbraw/zinc/63/29/38/606632938.db2.gz FFYZPTZKXIIHEC-UHFFFAOYSA-N -2 1 294.225 0.445 20 30 CCEDML CC(N=NC1=NC(=O)C(=O)[N-]1)[C@H](C)CCCCC(=O)[O-] ZINC000814890422 613653947 /nfs/dbraw/zinc/65/39/47/613653947.db2.gz UWZXSOCWESQWGG-SSDOTTSWSA-N -2 1 282.300 0.245 20 30 CCEDML CC[C@H](NN=C1C(=O)Nc2c1ccc([O-])c2F)C(=O)[O-] ZINC000841642345 615819842 /nfs/dbraw/zinc/81/98/42/615819842.db2.gz OEDQGHUNHLQRPT-LURJTMIESA-N -2 1 281.243 0.640 20 30 CCEDML O=C([O-])c1cccc(C=Nn2c(=O)cn[n-]c2=S)c1 ZINC000814916070 641082397 /nfs/dbraw/zinc/08/23/97/641082397.db2.gz PYAIAIFBQLGZAL-UHFFFAOYSA-N -2 1 276.277 0.507 20 30 CCEDML COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)CC#N ZINC001192982212 845942989 /nfs/dbraw/zinc/94/29/89/845942989.db2.gz JWPMHSVOQRNNOY-UHFFFAOYSA-N -2 1 288.256 0.583 20 30 CCEDML Cn1[n-]c(C(=O)Nc2ccc(C#N)cc2[O-])cc1=O ZINC001194201475 846240595 /nfs/dbraw/zinc/24/05/95/846240595.db2.gz LQQISYIYGVNCHA-UHFFFAOYSA-N -2 1 258.237 0.955 20 30 CCEDML CCc1oc(C=Nn2c(=O)cn[n-]c2=S)cc1C(=O)[O-] ZINC001597792773 989336064 /nfs/dbraw/zinc/33/60/64/989336064.db2.gz KCXVHMPTEMIZCZ-UHFFFAOYSA-N -2 1 294.292 0.663 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H](CC(F)F)C(=O)[O-])o1 ZINC000287133349 353628434 /nfs/dbraw/zinc/62/84/34/353628434.db2.gz HAEHMSVPNPXDBZ-ZCFIWIBFSA-N -2 1 294.235 0.538 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]CCCCC(=O)[O-])o1 ZINC000287353808 353641180 /nfs/dbraw/zinc/64/11/80/353641180.db2.gz XREZKECOAMEXOF-UHFFFAOYSA-N -2 1 272.282 0.684 20 30 CCEDML C[C@@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000514881923 249111051 /nfs/dbraw/zinc/11/10/51/249111051.db2.gz UYSLMYPZZPMRMY-LURJTMIESA-N -2 1 258.255 0.150 20 30 CCEDML O=C([O-])c1ccoc1Cn1ccc(C=N[O-])nc1=O ZINC000740250897 581651772 /nfs/dbraw/zinc/65/17/72/581651772.db2.gz AXODFRUPMGCDGN-UHFFFAOYSA-N -2 1 263.209 0.391 20 30 CCEDML CC#CC[C@@H]([N-]S(=O)(=O)c1c[nH]nc1Cl)C(=O)[O-] ZINC000837287347 642734333 /nfs/dbraw/zinc/73/43/33/642734333.db2.gz CVUCNSLWFIKMLD-ZCFIWIBFSA-N -2 1 291.716 0.208 20 30 CCEDML C=C[C@H](CO)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)o1 ZINC001588919798 984574027 /nfs/dbraw/zinc/57/40/27/984574027.db2.gz PFQYJEUWOPGFNI-RXMQYKEDSA-N -2 1 295.700 0.456 20 30 CCEDML CC[C@](C)(C[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287639852 353659441 /nfs/dbraw/zinc/65/94/41/353659441.db2.gz UKQOVHMYUYXBTL-LLVKDONJSA-N -2 1 286.309 0.930 20 30 CCEDML C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000562651195 390490687 /nfs/dbraw/zinc/49/06/87/390490687.db2.gz MMJPTYQZSWVATD-MRVPVSSYSA-N -2 1 284.293 0.849 20 30 CCEDML C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1c(C)o[n-]c1=N ZINC000583443835 327368699 /nfs/dbraw/zinc/36/86/99/327368699.db2.gz DNFWUHKERZUXES-SSDOTTSWSA-N -2 1 289.313 0.093 20 30 CCEDML C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1c(C)onc1N ZINC000583443835 327368700 /nfs/dbraw/zinc/36/87/00/327368700.db2.gz DNFWUHKERZUXES-SSDOTTSWSA-N -2 1 289.313 0.093 20 30 CCEDML O=C([O-])Cn1cc(CN=Nc2ccccc2C(=O)[O-])nn1 ZINC000768483496 582107365 /nfs/dbraw/zinc/10/73/65/582107365.db2.gz RZCQGSWODWMTDV-UHFFFAOYSA-N -2 1 289.251 0.507 20 30 CCEDML C#CCN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000852732534 613165317 /nfs/dbraw/zinc/16/53/17/613165317.db2.gz DJTFCMYBZTXBFD-HTQZYQBOSA-N -2 1 278.230 0.216 20 30 CCEDML COC(=O)c1ccc([O-])c(C=NNCCC(=O)[O-])c1 ZINC000820684884 616918369 /nfs/dbraw/zinc/91/83/69/616918369.db2.gz DTBGDRPBULKMIP-UHFFFAOYSA-N -2 1 266.253 0.577 20 30 CCEDML C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1cnc[n-]c1=O ZINC001227048690 805314385 /nfs/dbraw/zinc/31/43/85/805314385.db2.gz JASSFXOPMYDOBY-QMMMGPOBSA-N -2 1 290.297 0.020 20 30 CCEDML C[C@H](C#N)S(=O)(=O)[N-]c1ccc(C(N)=O)c([O-])c1 ZINC001193162384 846010044 /nfs/dbraw/zinc/01/00/44/846010044.db2.gz YLCYJVMBWHTJFO-ZCFIWIBFSA-N -2 1 269.282 0.145 20 30 CCEDML COCCN(CCC(=O)[O-])C(=O)c1cc([O-])cc(C#N)c1 ZINC001599236028 997947707 /nfs/dbraw/zinc/94/77/07/997947707.db2.gz JKVBZSIULBNMLY-UHFFFAOYSA-N -2 1 292.291 0.827 20 30 CCEDML Cc1cc(C(=O)N[C@H](C#N)C2CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000174727602 333006472 /nfs/dbraw/zinc/00/64/72/333006472.db2.gz PUOHKHLKKMZVSU-SECBINFHSA-N -2 1 299.290 0.364 20 30 CCEDML CC[C@@H](NN=Cc1cc(C(=O)OC)ccc1[O-])C(=O)[O-] ZINC000793078492 581283598 /nfs/dbraw/zinc/28/35/98/581283598.db2.gz MVQLXCOARGJXMB-SNVBAGLBSA-N -2 1 280.280 0.966 20 30 CCEDML O=C([O-])NCCC=NN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000832604818 605463588 /nfs/dbraw/zinc/46/35/88/605463588.db2.gz AHXYWWQMKCTBKB-UHFFFAOYSA-N -2 1 296.308 0.369 20 30 CCEDML CC(N=NC1=NCC(=O)[N-]1)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C ZINC000863177795 613653856 /nfs/dbraw/zinc/65/38/56/613653856.db2.gz WQOMMOCJQZUMOF-BDAKNGLRSA-N -2 1 280.328 0.575 20 30 CCEDML Cc1[n-][nH]c2ncnc(=NC(=O)c3ccc(C#N)cc3[O-])c1-2 ZINC001195733618 846604380 /nfs/dbraw/zinc/60/43/80/846604380.db2.gz UCBRANKKCLZJIU-UHFFFAOYSA-N -2 1 294.274 0.864 20 30 CCEDML O=C([O-])CCNN=C1C(=O)Nc2cc([O-])c(F)cc21 ZINC001611454529 971060912 /nfs/dbraw/zinc/06/09/12/971060912.db2.gz LNWVUXWTDYDUSP-UHFFFAOYSA-N -2 1 267.216 0.252 20 30 CCEDML CC#CCN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001588478501 969884086 /nfs/dbraw/zinc/88/40/86/969884086.db2.gz CSTVUOVPUDSOKN-IUCAKERBSA-N -2 1 292.257 0.606 20 30 CCEDML C[C@H]1CN(C(=O)c2ccc(C#N)c([O-])c2)C[C@@H](C(=O)[O-])O1 ZINC001599925820 985197499 /nfs/dbraw/zinc/19/74/99/985197499.db2.gz UGCSRDSSUKGKRX-UFBFGSQYSA-N -2 1 290.275 0.578 20 30 CCEDML CCC[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000262332988 131212411 /nfs/dbraw/zinc/21/24/11/131212411.db2.gz VXPDGNTWBBBONN-QMMMGPOBSA-N -2 1 272.282 0.683 20 30 CCEDML O=c1cn[n-]c(=S)n1N=Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000766482474 581568508 /nfs/dbraw/zinc/56/85/08/581568508.db2.gz MXXGNBOJMOIWNK-UHFFFAOYSA-N -2 1 293.264 0.423 20 30 CCEDML C[C@@H](C#N)S(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001193150656 846007117 /nfs/dbraw/zinc/00/71/17/846007117.db2.gz ZQOMBAJGBWCTLC-ZETCQYMHSA-N -2 1 251.267 0.918 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1c(F)ccc([O-])c1F ZINC001588417556 958175896 /nfs/dbraw/zinc/17/58/96/958175896.db2.gz VTQUGECLJKAFLQ-UHFFFAOYSA-N -2 1 269.203 0.830 20 30 CCEDML CC(C)[N@@H+](CC(=O)[O-])Cc1cc(=O)n2[n-]cc(C#N)c2n1 ZINC001573519798 959123060 /nfs/dbraw/zinc/12/30/60/959123060.db2.gz YTGPFNLXXHXDSC-UHFFFAOYSA-N -2 1 289.295 0.602 20 30 CCEDML C=C(C)C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC001588555500 983635140 /nfs/dbraw/zinc/63/51/40/983635140.db2.gz KKCCDSLMOCQKLY-SECBINFHSA-N -2 1 284.293 0.849 20 30 CCEDML C=C(C)C[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC001588555501 983635727 /nfs/dbraw/zinc/63/57/27/983635727.db2.gz KKCCDSLMOCQKLY-VIFPVBQESA-N -2 1 284.293 0.849 20 30 CCEDML C=C(CCC(=O)[O-])C(=O)N(Cc1nn[n-]n1)CC(C)C ZINC001588612803 983703979 /nfs/dbraw/zinc/70/39/79/983703979.db2.gz XGSVBRHHKSBXHY-UHFFFAOYSA-N -2 1 281.316 0.605 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H](CCF)C(=O)[O-])o1 ZINC000594574040 360332870 /nfs/dbraw/zinc/33/28/70/360332870.db2.gz XNHUEIVJWMZZSD-SSDOTTSWSA-N -2 1 276.245 0.242 20 30 CCEDML CC(C)C[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000262327429 131211895 /nfs/dbraw/zinc/21/18/95/131211895.db2.gz ULXLLLYHLLRJCY-VIFPVBQESA-N -2 1 286.309 0.929 20 30 CCEDML CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000287715159 279825741 /nfs/dbraw/zinc/82/57/41/279825741.db2.gz YHKQGVJVJHZGQG-SECBINFHSA-N -2 1 286.309 0.929 20 30 CCEDML CC#CCCNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000542674784 333836193 /nfs/dbraw/zinc/83/61/93/333836193.db2.gz YPSNLBVLPHMSIH-UHFFFAOYSA-N -2 1 286.291 0.888 20 30 CCEDML O=C([O-])c1coc(Cn2ccc(C=N[O-])nc2=O)c1 ZINC000740269285 581656258 /nfs/dbraw/zinc/65/62/58/581656258.db2.gz NAZZAJZIJGFQBA-UHFFFAOYSA-N -2 1 263.209 0.391 20 30 CCEDML C#CCN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852732537 613180642 /nfs/dbraw/zinc/18/06/42/613180642.db2.gz DJTFCMYBZTXBFD-YUMQZZPRSA-N -2 1 278.230 0.216 20 30 CCEDML CC(CC1(C(=O)[O-])CCC1)N=NC1=NCC(=O)[N-]1 ZINC000863177779 614378490 /nfs/dbraw/zinc/37/84/90/614378490.db2.gz WHGCYEIRSLACGM-UHFFFAOYSA-N -2 1 252.274 0.083 20 30 CCEDML O=c1[n-][n-]c(=O)n1N=Cc1cc(F)c(F)cc1F ZINC000814232987 641061995 /nfs/dbraw/zinc/06/19/95/641061995.db2.gz WDVFDVPBSXMYKB-UHFFFAOYSA-N -2 1 258.159 0.989 20 30 CCEDML N#Cc1cc(NC(=O)Cc2nn[n-]n2)c([O-])cc1F ZINC001176845589 842444863 /nfs/dbraw/zinc/44/48/63/842444863.db2.gz WBGDTUDHDMSKBU-UHFFFAOYSA-N -2 1 262.204 0.097 20 30 CCEDML C#C[C@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)o1 ZINC001588369047 983310659 /nfs/dbraw/zinc/31/06/59/983310659.db2.gz YXCZPMZDVYEMFN-YFKPBYRVSA-N -2 1 277.685 0.931 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]C2(CC(=O)[O-])CCC2)o1 ZINC001594624978 956305205 /nfs/dbraw/zinc/30/52/05/956305205.db2.gz FQOPNYNOKJHPHM-UHFFFAOYSA-N -2 1 284.293 0.827 20 30 CCEDML CC[C@@H](C(=O)[O-])N(C)Cc1cc(=O)n2[n-]cc(C#N)c2n1 ZINC001573767385 960624354 /nfs/dbraw/zinc/62/43/54/960624354.db2.gz ASYOZNFWDKVNNY-JTQLQIEISA-N -2 1 289.295 0.602 20 30 CCEDML C=CCOC[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)C(=O)[O-] ZINC001588859843 984408786 /nfs/dbraw/zinc/40/87/86/984408786.db2.gz YSWZIEYYHWWCLR-LLVKDONJSA-N -2 1 290.275 0.649 20 30 CCEDML Cc1cc(C(=O)NCC2(C#N)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000619546292 366279009 /nfs/dbraw/zinc/27/90/09/366279009.db2.gz UKKBFDUWYMYEDM-UHFFFAOYSA-N -2 1 299.290 0.778 20 30 CCEDML N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)c1cc(F)ccc1[O-] ZINC000833968120 605655023 /nfs/dbraw/zinc/65/50/23/605655023.db2.gz UMCLPCUOEVOQLT-SECBINFHSA-N -2 1 293.254 0.859 20 30 CCEDML C=C(Cl)C[N-]S(=O)(=O)c1csnc1C(=O)[O-] ZINC000833370749 613383999 /nfs/dbraw/zinc/38/39/99/613383999.db2.gz RBAMUVDUARVMKK-UHFFFAOYSA-N -2 1 282.730 0.872 20 30 CCEDML O=c1[n-][n-]c(=O)n1N=Cc1cc(F)c(F)c(F)c1 ZINC000814232008 641062427 /nfs/dbraw/zinc/06/24/27/641062427.db2.gz KFQFJXDQXUBZPP-UHFFFAOYSA-N -2 1 258.159 0.989 20 30 CCEDML Cc1[n-][nH]c(=O)c1NC(=O)c1[n-]c(=O)c(C#N)cc1C ZINC001362501278 928103979 /nfs/dbraw/zinc/10/39/79/928103979.db2.gz IYFUIXBALGTQQF-UHFFFAOYSA-N -2 1 273.252 0.957 20 30 CCEDML C=C(CCC(=O)[O-])C(=O)N[C@@H](CCC)c1nn[n-]n1 ZINC001588622034 983721902 /nfs/dbraw/zinc/72/19/02/983721902.db2.gz NWMKGBFWXQANBS-QMMMGPOBSA-N -2 1 267.289 0.578 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H]2C=C[C@@H](C(=O)[O-])C2)o1 ZINC000558473374 291057739 /nfs/dbraw/zinc/05/77/39/291057739.db2.gz PQPULWAFKOPCDK-HTQZYQBOSA-N -2 1 282.277 0.459 20 30 CCEDML CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000287715163 280226040 /nfs/dbraw/zinc/22/60/40/280226040.db2.gz YHKQGVJVJHZGQG-VIFPVBQESA-N -2 1 286.309 0.929 20 30 CCEDML COC[C@H](C)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000821681499 606694121 /nfs/dbraw/zinc/69/41/21/606694121.db2.gz MFUSRTIPJQDJAS-ZCFIWIBFSA-N -2 1 290.287 0.073 20 30 CCEDML CS[C@@H](C)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000826224707 607961001 /nfs/dbraw/zinc/96/10/01/607961001.db2.gz KKGRYAWPARDRLX-YFKPBYRVSA-N -2 1 292.328 0.542 20 30 CCEDML COCCS(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001259972274 808832532 /nfs/dbraw/zinc/83/25/32/808832532.db2.gz ZYRYHLVBJFCRKJ-UHFFFAOYSA-N -2 1 256.283 0.652 20 30 CCEDML C=C(CCC(=O)[O-])C(=O)NC1(c2nn[n-]n2)CCC1 ZINC001588622504 983724053 /nfs/dbraw/zinc/72/40/53/983724053.db2.gz ZVVYMTIFBHPDJQ-UHFFFAOYSA-N -2 1 265.273 0.116 20 30 CCEDML C=CCCC[C@@H](NC(=O)CCc1nn[n-]n1)C(=O)[O-] ZINC001588788655 984191569 /nfs/dbraw/zinc/19/15/69/984191569.db2.gz JGXVAIAJPQKBEL-MRVPVSSYSA-N -2 1 267.289 0.058 20 30 CCEDML C=CCOC[C@@H]([N-]S(=O)(=O)c1ccns1)C(=O)[O-] ZINC001588866893 984429001 /nfs/dbraw/zinc/42/90/01/984429001.db2.gz SSWXKZLTEYBRHL-SSDOTTSWSA-N -2 1 292.338 0.077 20 30 CCEDML C=CCN=c1[n-]nc(SCc2nc(=O)n(C)[n-]2)s1 ZINC000351627410 389638968 /nfs/dbraw/zinc/63/89/68/389638968.db2.gz JENRRGSFUCGMNU-UHFFFAOYSA-N -2 1 284.370 0.272 20 30 CCEDML O=c1cn[n-]c(=S)n1N=Cc1ccc([N+](=O)[O-])c([O-])c1 ZINC000766483558 581568144 /nfs/dbraw/zinc/56/81/44/581568144.db2.gz YTDICJBLGFLECH-UHFFFAOYSA-N -2 1 293.264 0.423 20 30 CCEDML O=C([O-])c1cc(C=Nn2c(=O)cn[n-]c2=S)ccc1O ZINC000766485579 581568640 /nfs/dbraw/zinc/56/86/40/581568640.db2.gz VDNAVVVSFFOEDS-UHFFFAOYSA-N -2 1 292.276 0.213 20 30 CCEDML CC(C)=CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000820004815 614284314 /nfs/dbraw/zinc/28/43/14/614284314.db2.gz DINJGQYUQYCJET-UHFFFAOYSA-N -2 1 258.245 0.366 20 30 CCEDML O=C([O-])CCC(Cc1ccccc1)N=NC1=NCC(=O)[N-]1 ZINC001594999968 951109894 /nfs/dbraw/zinc/10/98/94/951109894.db2.gz HFEBCSUZYHOXQJ-UHFFFAOYSA-N -2 1 288.307 0.525 20 30 CCEDML C#CC[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1F)C(=O)[O-] ZINC000161241907 959178444 /nfs/dbraw/zinc/17/84/44/959178444.db2.gz LRIHJTOTOODYNG-SECBINFHSA-N -2 1 289.259 0.720 20 30 CCEDML C#CCC[N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1F ZINC001588453771 983477329 /nfs/dbraw/zinc/47/73/29/983477329.db2.gz SFQATMFYZJGYEW-UHFFFAOYSA-N -2 1 289.259 0.965 20 30 CCEDML C=CCCC[C@H](NC(=O)c1n[nH]c(C)c1[O-])C(=O)[O-] ZINC001588794590 984228870 /nfs/dbraw/zinc/22/88/70/984228870.db2.gz ZINKYLLZTWGBGZ-QMMMGPOBSA-N -2 1 267.285 0.963 20 30 CCEDML N#Cc1ccc(C(=O)NCCc2n[n-]c(=N)o2)cc1[O-] ZINC000355121419 137611571 /nfs/dbraw/zinc/61/15/71/137611571.db2.gz YCIRSNSGTDYLLW-UHFFFAOYSA-N -2 1 273.252 0.032 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H]2C=C[C@H](C(=O)[O-])C2)o1 ZINC000558473385 291057592 /nfs/dbraw/zinc/05/75/92/291057592.db2.gz PQPULWAFKOPCDK-JGVFFNPUSA-N -2 1 282.277 0.459 20 30 CCEDML C=C[C@H](CO)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000426856647 389679697 /nfs/dbraw/zinc/67/96/97/389679697.db2.gz LPBPWYSSSJIPOG-SSDOTTSWSA-N -2 1 290.279 0.021 20 30 CCEDML Cc1[n-][nH]c(=NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)c1C#N ZINC000357248948 144073559 /nfs/dbraw/zinc/07/35/59/144073559.db2.gz WNGVNLWXPLQVPR-UHFFFAOYSA-N -2 1 288.223 0.273 20 30 CCEDML CC[C@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)CC(=O)[O-] ZINC000548768450 286066827 /nfs/dbraw/zinc/06/68/27/286066827.db2.gz UHVRHJIKVCVTKV-QMMMGPOBSA-N -2 1 286.309 0.930 20 30 CCEDML N#Cc1[n-]c(NC(=O)CCc2ccoc2)nc1-c1nn[n-]n1 ZINC000822815716 606606479 /nfs/dbraw/zinc/60/64/79/606606479.db2.gz YNNSQGPLXHRMHF-UHFFFAOYSA-N -2 1 298.266 0.626 20 30 CCEDML C=C(C)C[C@H](NC(=O)c1cncc([O-])c1)C(=O)[O-] ZINC000910286681 613359206 /nfs/dbraw/zinc/35/92/06/613359206.db2.gz KOGJSGVMTXIQHO-JTQLQIEISA-N -2 1 250.254 0.936 20 30 CCEDML CC[C@@H](NN=C1C(=O)Nc2cc([O-])c(F)cc21)C(=O)[O-] ZINC000834981315 615536154 /nfs/dbraw/zinc/53/61/54/615536154.db2.gz MITPJBADGBPCBQ-SSDOTTSWSA-N -2 1 281.243 0.640 20 30 CCEDML CC#CC[C@H]([N-]S(=O)(=O)c1c[nH]nc1Cl)C(=O)[O-] ZINC000837287343 642733865 /nfs/dbraw/zinc/73/38/65/642733865.db2.gz CVUCNSLWFIKMLD-LURJTMIESA-N -2 1 291.716 0.208 20 30 CCEDML N#CC1(NC(=O)c2cc(S(=O)(=O)[O-])ccc2[O-])CCC1 ZINC001148914681 840901931 /nfs/dbraw/zinc/90/19/31/840901931.db2.gz BEMRKPJWECVYKV-UHFFFAOYSA-N -2 1 296.304 0.815 20 30 CCEDML C#CC[C@@H]([N-]S(=O)(=O)c1ccc(C(F)F)o1)C(=O)[O-] ZINC001588423771 983454152 /nfs/dbraw/zinc/45/41/52/983454152.db2.gz OZSMZUMUKQLNJW-ZCFIWIBFSA-N -2 1 293.247 0.972 20 30 CCEDML C#C[C@@H](CC)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000491428438 332210057 /nfs/dbraw/zinc/21/00/57/332210057.db2.gz PAECWULWEKJSPA-QMMMGPOBSA-N -2 1 286.291 0.886 20 30 CCEDML N#Cc1[n-]c(NC(=O)C2CC=CC2)nc1-c1nn[n-]n1 ZINC000737706777 581997311 /nfs/dbraw/zinc/99/73/11/581997311.db2.gz ZRCTVECTCHJURW-UHFFFAOYSA-N -2 1 270.256 0.366 20 30 CCEDML N#Cc1[n-]c(NC(=O)CCC2CC2)nc1-c1nn[n-]n1 ZINC000737706712 599107251 /nfs/dbraw/zinc/10/72/51/599107251.db2.gz YIDLDLGCHVWIFD-UHFFFAOYSA-N -2 1 272.272 0.590 20 30 CCEDML C=CCC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000806636749 613585701 /nfs/dbraw/zinc/58/57/01/613585701.db2.gz UMZCQSLKOFUBBX-SECBINFHSA-N -2 1 284.293 0.849 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]C/C=C/C(=O)[O-])o1 ZINC000806639223 640794973 /nfs/dbraw/zinc/79/49/73/640794973.db2.gz PIIISFVDXBXHCR-OWOJBTEDSA-N -2 1 256.239 0.070 20 30 CCEDML N#Cc1ccc(C(=O)N2CCC[C@H]2C(=O)[O-])cc1[O-] ZINC001605597480 973898949 /nfs/dbraw/zinc/89/89/49/973898949.db2.gz UMKVOYPURKSZMI-JTQLQIEISA-N -2 1 260.249 0.953 20 30 CCEDML Cc1cc(C(=O)NC2(C#N)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000174724396 335165101 /nfs/dbraw/zinc/16/51/01/335165101.db2.gz KCSUBMNIOJDCJG-UHFFFAOYSA-N -2 1 285.263 0.118 20 30 CCEDML COc1c([O-])c(C=NNCC(=O)[O-])ccc1[N+](=O)[O-] ZINC000814960102 617148985 /nfs/dbraw/zinc/14/89/85/617148985.db2.gz GRGDMCKIWKCWND-UHFFFAOYSA-N -2 1 269.213 0.317 20 30 CCEDML CC1CC(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1 ZINC000820650848 641523512 /nfs/dbraw/zinc/52/35/12/641523512.db2.gz XLDLWOPSLLAFIZ-UHFFFAOYSA-N -2 1 272.272 0.446 20 30 CCEDML C[C@@H]1CC[C@@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1 ZINC000824911055 641853151 /nfs/dbraw/zinc/85/31/51/641853151.db2.gz ZXSSYHDAKQCCGH-RNFRBKRXSA-N -2 1 286.299 0.836 20 30 CCEDML COc1cc(/C=N/[O-])ccc1OC(=O)[C@H](O)CC(=O)[O-] ZINC001233800422 806123463 /nfs/dbraw/zinc/12/34/63/806123463.db2.gz QCBLKZCUPZDWRS-VVESDKHQSA-N -2 1 283.236 0.244 20 30 CCEDML C=CCC[C@H](NC(=O)c1cncc([O-])c1)C(=O)[O-] ZINC000316612907 804712122 /nfs/dbraw/zinc/71/21/22/804712122.db2.gz LMXDRYUWPJPOBD-JTQLQIEISA-N -2 1 250.254 0.936 20 30 CCEDML C=CCS(=O)(=O)[N-]c1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000711136970 813339764 /nfs/dbraw/zinc/33/97/64/813339764.db2.gz FDVGFCLRSHVYMI-UHFFFAOYSA-N -2 1 281.293 0.969 20 30 CCEDML COc1c([O-])c(C=NNCCC(=O)[O-])ccc1[N+](=O)[O-] ZINC001594047617 957947234 /nfs/dbraw/zinc/94/72/34/957947234.db2.gz BFQZSTCVFMEBPK-UHFFFAOYSA-N -2 1 283.240 0.707 20 30 CCEDML N#Cc1ccc(C(=O)N[C@@]2(C(=O)[O-])CCOC2)cc1[O-] ZINC001605597229 973896697 /nfs/dbraw/zinc/89/66/97/973896697.db2.gz HYRLZKHQPDPDGV-ZDUSSCGKSA-N -2 1 276.248 0.237 20 30 CCEDML C[C@@](CCF)([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC001592507470 978326070 /nfs/dbraw/zinc/32/60/70/978326070.db2.gz KGQRAVTTYBLHGE-JTQLQIEISA-N -2 1 290.272 0.632 20 30 CCEDML C#CC[C@@H](NC(=O)c1cnc(C2CC2)[n-]c1=O)C(=O)[O-] ZINC001588415841 983435681 /nfs/dbraw/zinc/43/56/81/983435681.db2.gz GLGCFHBYOHXFLL-SECBINFHSA-N -2 1 275.264 0.266 20 30 CCEDML C#CC[C@@H](NC(=O)c1cnc(SC)[n-]c1=O)C(=O)[O-] ZINC001588417036 983438219 /nfs/dbraw/zinc/43/82/19/983438219.db2.gz VOEGUNBXYPJBPF-SSDOTTSWSA-N -2 1 281.293 0.110 20 30 CCEDML C=CCCC[C@H](NC(=O)CCc1nn[n-]n1)C(=O)[O-] ZINC001588788656 984191780 /nfs/dbraw/zinc/19/17/80/984191780.db2.gz JGXVAIAJPQKBEL-QMMMGPOBSA-N -2 1 267.289 0.058 20 30 CCEDML N#Cc1[n-]c(NC(=O)C2=CCCCO2)nc1-c1nn[n-]n1 ZINC000822814258 607145729 /nfs/dbraw/zinc/14/57/29/607145729.db2.gz DIJRJOMGCHGCIK-UHFFFAOYSA-N -2 1 286.255 0.094 20 30 CCEDML Cc1cc([O-])c(C(=O)C=Cc2ccc(C(=O)[O-])[nH]2)c(=O)o1 ZINC000828134104 614968521 /nfs/dbraw/zinc/96/85/21/614968521.db2.gz CVILHSBFSZYMHT-FHMRSRPSSA-N -2 1 289.243 0.941 20 30 CCEDML Cn1ccc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)n1 ZINC001259944181 808816583 /nfs/dbraw/zinc/81/65/83/808816583.db2.gz MMJWTHPBNLPVGA-UHFFFAOYSA-N -2 1 278.293 0.798 20 30 CCEDML N=C(c1nonc1N)N([O-])C(=O)c1ccc(F)c([O-])c1F ZINC001193771099 846151345 /nfs/dbraw/zinc/15/13/45/846151345.db2.gz UMPQRTPOSFFFPE-UHFFFAOYSA-N -2 1 299.193 0.493 20 30 CCEDML O=C([O-])CCCC=NN=C1[N-]S(=O)(=O)c2ccccc21 ZINC001611425844 971045765 /nfs/dbraw/zinc/04/57/65/971045765.db2.gz IDMBNFNPWYYBEO-UHFFFAOYSA-N -2 1 295.320 0.966 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1ccc([O-])c(F)c1 ZINC001588415912 958159560 /nfs/dbraw/zinc/15/95/60/958159560.db2.gz CRTYPVOUFYANGZ-UHFFFAOYSA-N -2 1 251.213 0.691 20 30 CCEDML C#CC[C@H](NC(=O)c1ccc([O-])cc1F)C(=O)[O-] ZINC000232380273 960263785 /nfs/dbraw/zinc/26/37/85/960263785.db2.gz UNSXNKHBFXIRSL-JTQLQIEISA-N -2 1 251.213 0.738 20 30 CCEDML N#Cc1cc([O-])cc(C(=O)N2CCC[C@H]2C(=O)[O-])c1 ZINC001610626029 970757133 /nfs/dbraw/zinc/75/71/33/970757133.db2.gz IZYRMSQZAKOZFQ-NSHDSACASA-N -2 1 260.249 0.953 20 30 CCEDML COC(=O)[C@@H](CC(=O)[O-])NC(=O)c1ccc(C#N)c([O-])c1 ZINC001598693312 995097924 /nfs/dbraw/zinc/09/79/24/995097924.db2.gz RRKADQRLDOWAJW-SECBINFHSA-N -2 1 292.247 0.010 20 30 CCEDML C[C@H](CCC[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287475943 353648710 /nfs/dbraw/zinc/64/87/10/353648710.db2.gz JRUPKSHRROSEBJ-MRVPVSSYSA-N -2 1 286.309 0.930 20 30 CCEDML CC#CCN(C)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000294053965 353864439 /nfs/dbraw/zinc/86/44/39/353864439.db2.gz AIRCIKDHIXLSQU-UHFFFAOYSA-N -2 1 286.291 0.840 20 30 CCEDML C[C@@H]([C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-])C1CC1 ZINC000554530827 390431032 /nfs/dbraw/zinc/43/10/32/390431032.db2.gz LYLZOHUMGPAROB-RDDDGLTNSA-N -2 1 298.320 0.929 20 30 CCEDML CC1(C)C[C@H]1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000824796079 607780716 /nfs/dbraw/zinc/78/07/16/607780716.db2.gz MBWDPGVZJBLCOK-YFKPBYRVSA-N -2 1 272.272 0.446 20 30 CCEDML Cc1cc([O-])c(C(=O)C=Cc2c[nH]c(C(=O)[O-])c2)c(=O)o1 ZINC000828136312 614968706 /nfs/dbraw/zinc/96/87/06/614968706.db2.gz UCVQXOJXQALDGY-JDGPPOGSSA-N -2 1 289.243 0.941 20 30 CCEDML CS(=O)(=O)CS(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001260592967 808871677 /nfs/dbraw/zinc/87/16/77/808871677.db2.gz TVIBWLPXHYQRSD-UHFFFAOYSA-N -2 1 290.322 0.008 20 30 CCEDML C[C@H](C#N)S(=O)(=O)[N-]c1ccc(C(N)=O)cc1[O-] ZINC001193160462 846009625 /nfs/dbraw/zinc/00/96/25/846009625.db2.gz CYOUKMOZVNSXOJ-ZCFIWIBFSA-N -2 1 269.282 0.145 20 30 CCEDML COC(=O)CS(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001259026229 850871296 /nfs/dbraw/zinc/87/12/96/850871296.db2.gz LPXZAUCSPCTPHF-UHFFFAOYSA-N -2 1 270.266 0.179 20 30 CCEDML Cn1[n-]cc2c(=NC(=O)[C@](C)(C#N)CC(=O)[O-])ccnc1-2 ZINC001605466916 973566890 /nfs/dbraw/zinc/56/68/90/973566890.db2.gz FMZBSWKHGYJLHK-ZDUSSCGKSA-N -2 1 287.279 0.285 20 30 CCEDML COC(=O)C[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)C(=O)[O-] ZINC001598838054 996502442 /nfs/dbraw/zinc/50/24/42/996502442.db2.gz IWLSRDQNQCHCCN-SECBINFHSA-N -2 1 292.247 0.010 20 30 CCEDML C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000562651196 390490331 /nfs/dbraw/zinc/49/03/31/390490331.db2.gz MMJPTYQZSWVATD-QMMMGPOBSA-N -2 1 284.293 0.849 20 30 CCEDML C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1c(C)o[n-]c1=N ZINC000583443836 327368737 /nfs/dbraw/zinc/36/87/37/327368737.db2.gz DNFWUHKERZUXES-ZETCQYMHSA-N -2 1 289.313 0.093 20 30 CCEDML C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1c(C)onc1N ZINC000583443836 327368738 /nfs/dbraw/zinc/36/87/38/327368738.db2.gz DNFWUHKERZUXES-ZETCQYMHSA-N -2 1 289.313 0.093 20 30 CCEDML C[C@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)C1CC1 ZINC000819875957 606184712 /nfs/dbraw/zinc/18/47/12/606184712.db2.gz COCBXGWMMIENGQ-YFKPBYRVSA-N -2 1 272.272 0.446 20 30 CCEDML CC[C@@H](SC)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000825159796 615548529 /nfs/dbraw/zinc/54/85/29/615548529.db2.gz UFSZYAWEODXITM-ZCFIWIBFSA-N -2 1 292.328 0.542 20 30 CCEDML CC[C@@](COC)(NC(=O)c1cc([O-])cc(C#N)c1)C(=O)[O-] ZINC001595195275 979912225 /nfs/dbraw/zinc/91/22/25/979912225.db2.gz ZKXKOIAIHLRMEM-AWEZNQCLSA-N -2 1 292.291 0.873 20 30 CCEDML C#C[C@@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)o1 ZINC001588369046 983310583 /nfs/dbraw/zinc/31/05/83/983310583.db2.gz YXCZPMZDVYEMFN-RXMQYKEDSA-N -2 1 277.685 0.931 20 30 CCEDML C#CC[C@H]([N-]S(=O)(=O)c1cc(C)ns1)C(=O)[O-] ZINC001588423600 983453468 /nfs/dbraw/zinc/45/34/68/983453468.db2.gz MAXQYRWSBVAYDO-ZETCQYMHSA-N -2 1 274.323 0.206 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H]2C[C@H](C(=O)[O-])C2)o1 ZINC000591741080 359650834 /nfs/dbraw/zinc/65/08/34/359650834.db2.gz VCWSBVVKTZEVIN-LJGSYFOKSA-N -2 1 270.266 0.293 20 30 CCEDML Cc1cc(C(=O)NC2(C#N)CCC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000265843973 389362226 /nfs/dbraw/zinc/36/22/26/389362226.db2.gz AKANUDYNFLQWLP-UHFFFAOYSA-N -2 1 299.290 0.921 20 30 CCEDML C=C[C@@H](CO)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000426856648 389679411 /nfs/dbraw/zinc/67/94/11/389679411.db2.gz LPBPWYSSSJIPOG-ZETCQYMHSA-N -2 1 290.279 0.021 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@H]2CC23CCCC3)nc1-c1nn[n-]n1 ZINC000822814183 606158922 /nfs/dbraw/zinc/15/89/22/606158922.db2.gz BXWXBJOCBKMZGY-SSDOTTSWSA-N -2 1 298.310 0.980 20 30 CCEDML CC(N=NC1=NCC(=O)[N-]1)[C@H](C)CCCCC(=O)[O-] ZINC000863177656 613653937 /nfs/dbraw/zinc/65/39/37/613653937.db2.gz SSOJNRLDMHCVLJ-MRVPVSSYSA-N -2 1 268.317 0.719 20 30 CCEDML O=C1[N-]C(=O)C(=N[N-]c2nccc3sccc32)C(=O)N1 ZINC000814218635 641060291 /nfs/dbraw/zinc/06/02/91/641060291.db2.gz PQRNCWIDCISBFC-UHFFFAOYSA-N -2 1 289.276 0.430 20 30 CCEDML O=C([O-])C(=O)NC(=N[O-])c1ccc(OC(F)(F)F)cc1 ZINC001143420949 791451010 /nfs/dbraw/zinc/45/10/10/791451010.db2.gz OSHFKBHVQQLKHU-UHFFFAOYSA-N -2 1 292.169 0.922 20 30 CCEDML CCOC(=O)CS(=O)(=O)[N-]c1scc([O-])c1C#N ZINC001195938783 846644613 /nfs/dbraw/zinc/64/46/13/846644613.db2.gz BPKCIPYAKWZYCI-UHFFFAOYSA-N -2 1 290.322 0.630 20 30 CCEDML N=C(c1nonc1N)N([O-])C(=O)c1cc(Cl)ncc1[O-] ZINC001196387598 846739179 /nfs/dbraw/zinc/73/91/79/846739179.db2.gz RDQWTLDYSZLTHU-UHFFFAOYSA-N -2 1 298.646 0.263 20 30 CCEDML N#Cc1cc([O-])cc(C(=O)N2CCO[C@H](C(=O)[O-])C2)c1 ZINC001594617101 956246741 /nfs/dbraw/zinc/24/67/41/956246741.db2.gz CYBUWJSKJZLGJG-NSHDSACASA-N -2 1 276.248 0.189 20 30 CCEDML C=C(Cl)C[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000167681002 959354855 /nfs/dbraw/zinc/35/48/55/959354855.db2.gz OMLYMKJUTUOFHG-UHFFFAOYSA-N -2 1 265.678 0.139 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1ccc([O-])cc1F ZINC000232380003 967741676 /nfs/dbraw/zinc/74/16/76/967741676.db2.gz JBZCMUWPLIPQDZ-UHFFFAOYSA-N -2 1 251.213 0.691 20 30 CCEDML C=C(C)C[C@@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)C(=O)[O-] ZINC001588547485 983620306 /nfs/dbraw/zinc/62/03/06/983620306.db2.gz CXWKBNYLBBEEDD-MRVPVSSYSA-N -2 1 295.251 0.845 20 30 CCEDML C[C@@H](C(=O)[O-])C1([N-]S(=O)(=O)c2ccc(C#N)o2)CC1 ZINC000593273698 360059677 /nfs/dbraw/zinc/05/96/77/360059677.db2.gz MBTMYSUUAMQHBR-ZETCQYMHSA-N -2 1 284.293 0.683 20 30 CCEDML C=CCNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000154481286 389312876 /nfs/dbraw/zinc/31/28/76/389312876.db2.gz OCLZBNFPPNUQBS-UHFFFAOYSA-N -2 1 260.253 0.248 20 30 CCEDML N#C[C@@H]1CN(C(=O)c2ccc(NC(=O)[O-])cc2[O-])CCO1 ZINC000740307142 581323198 /nfs/dbraw/zinc/32/31/98/581323198.db2.gz ORQPFZXTNRZBGJ-SECBINFHSA-N -2 1 291.263 0.847 20 30 CCEDML C#CCN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000852732536 613165069 /nfs/dbraw/zinc/16/50/69/613165069.db2.gz DJTFCMYBZTXBFD-SFYZADRCSA-N -2 1 278.230 0.216 20 30 CCEDML N#CCC[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F ZINC000137490356 647947252 /nfs/dbraw/zinc/94/72/52/647947252.db2.gz XRDWJGSGBXYQMY-UHFFFAOYSA-N -2 1 290.247 0.855 20 30 CCEDML O=C(N[C@H]1CCN(O)C1=O)c1cc(O)cc([N+](=O)[O-])c1 ZINC001141380055 800003170 /nfs/dbraw/zinc/00/31/70/800003170.db2.gz DZZLNKOJGANRKT-VIFPVBQESA-N -2 1 281.224 0.020 20 30 CCEDML Nc1[nH]c(=O)[n-]c(=O)c1NC(=O)CCC(=O)C1=CC=C[CH]1 ZINC001184240857 844186012 /nfs/dbraw/zinc/18/60/12/844186012.db2.gz GFLMDAKJERXPEH-UHFFFAOYSA-N -2 1 289.271 0.458 20 30 CCEDML Cc1cc(C(=O)N(C)CC#N)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001339496097 921739739 /nfs/dbraw/zinc/73/97/39/921739739.db2.gz RTHSPHBWJNRXBL-UHFFFAOYSA-N -2 1 273.252 0.340 20 30 CCEDML Cn1[n-]cc2c(=NC(=O)[C@@](C)(C#N)CC(=O)[O-])ccnc1-2 ZINC001605466915 973567086 /nfs/dbraw/zinc/56/70/86/973567086.db2.gz FMZBSWKHGYJLHK-CYBMUJFWSA-N -2 1 287.279 0.285 20 30 CCEDML C=C(C)C[C@H](NC(=O)c1ccc([O-])cn1)C(=O)[O-] ZINC001588546873 983617497 /nfs/dbraw/zinc/61/74/97/983617497.db2.gz RUPHBEKKVNVLND-JTQLQIEISA-N -2 1 250.254 0.936 20 30 CCEDML C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)[C@H](C)C(=O)[O-] ZINC000560481739 291104397 /nfs/dbraw/zinc/10/43/97/291104397.db2.gz SQGULSKWKHVNTN-NKWVEPMBSA-N -2 1 272.282 0.539 20 30 CCEDML CSC[C@H](C)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000737179217 581919567 /nfs/dbraw/zinc/91/95/67/581919567.db2.gz JJMBIVIQCYOJBH-YFKPBYRVSA-N -2 1 292.328 0.399 20 30 CCEDML O=C([O-])CCNN=Cc1n[nH]c2cc(C(=O)[O-])ccc12 ZINC000821524982 597742178 /nfs/dbraw/zinc/74/21/78/597742178.db2.gz UQMTXBURIAXTID-UHFFFAOYSA-N -2 1 276.252 0.659 20 30 CCEDML CC[C@H](C)OCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000825075835 607780007 /nfs/dbraw/zinc/78/00/07/607780007.db2.gz RDETUIDVMOJTNZ-LURJTMIESA-N -2 1 290.287 0.215 20 30 CCEDML CC[C@@H](C)OCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000825075836 607780151 /nfs/dbraw/zinc/78/01/51/607780151.db2.gz RDETUIDVMOJTNZ-ZCFIWIBFSA-N -2 1 290.287 0.215 20 30 CCEDML CC(C)(C)OCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000824119249 609404407 /nfs/dbraw/zinc/40/44/07/609404407.db2.gz DQTJTRIRVAVIQC-UHFFFAOYSA-N -2 1 290.287 0.215 20 30 CCEDML O=C([O-])CNN=Cc1[nH]nc2cc(C(=O)[O-])ccc12 ZINC000814956508 641083395 /nfs/dbraw/zinc/08/33/95/641083395.db2.gz BDDRZACBPUOIMB-UHFFFAOYSA-N -2 1 262.225 0.269 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CC=C(C(=O)[O-])C2)o1 ZINC000853070344 644072123 /nfs/dbraw/zinc/07/21/23/644072123.db2.gz XIPUQYROIXRABL-MRVPVSSYSA-N -2 1 282.277 0.603 20 30 CCEDML CN(CC#N)C(=O)c1cc(S(=O)(=O)[O-])ccc1[O-] ZINC001148920163 840911999 /nfs/dbraw/zinc/91/19/99/840911999.db2.gz XUPSWOZRCVBUCJ-UHFFFAOYSA-N -2 1 270.266 0.234 20 30 CCEDML C[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C(N)=O)cc1[O-] ZINC001193160461 846009993 /nfs/dbraw/zinc/00/99/93/846009993.db2.gz CYOUKMOZVNSXOJ-LURJTMIESA-N -2 1 269.282 0.145 20 30 CCEDML COCCN(CC(=O)[O-])C(=O)c1cc([O-])cc(C#N)c1 ZINC001599234053 997914717 /nfs/dbraw/zinc/91/47/17/997914717.db2.gz CUOBXXPWQQEGLG-UHFFFAOYSA-N -2 1 278.264 0.437 20 30 CCEDML C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)[C@@H](C)C(=O)[O-] ZINC000560481740 291104224 /nfs/dbraw/zinc/10/42/24/291104224.db2.gz SQGULSKWKHVNTN-RNFRBKRXSA-N -2 1 272.282 0.539 20 30 CCEDML CCC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000262332983 190052701 /nfs/dbraw/zinc/05/27/01/190052701.db2.gz VXPDGNTWBBBONN-MRVPVSSYSA-N -2 1 272.282 0.683 20 30 CCEDML C#C[C@H](C)N(C)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000491537481 332232566 /nfs/dbraw/zinc/23/25/66/332232566.db2.gz RBNUOYOXVPLVJH-QMMMGPOBSA-N -2 1 286.291 0.838 20 30 CCEDML N#Cc1[n-]c(NC(=O)c2cc[nH]c2)nc1-c1nn[n-]n1 ZINC000737706203 581342341 /nfs/dbraw/zinc/34/23/41/581342341.db2.gz WPMHMMORCPRLMA-UHFFFAOYSA-N -2 1 269.228 0.042 20 30 CCEDML O=C([O-])C1CCC(N=Nc2nc3[nH][n-]cc-3c(=O)n2)CC1 ZINC000738531972 581376163 /nfs/dbraw/zinc/37/61/63/581376163.db2.gz RHZXVXCLFYGPJS-UHFFFAOYSA-N -2 1 290.283 0.475 20 30 CCEDML O=C([O-])c1ccc(N=NCc2ccc(-c3nnn[n-]3)o2)nc1 ZINC000826461818 608110509 /nfs/dbraw/zinc/11/05/09/608110509.db2.gz HISUIRPPCLVUTQ-UHFFFAOYSA-N -2 1 299.250 0.999 20 30 CCEDML O=C([O-])c1ccc(N=NCc2ccc(-c3nn[n-]n3)o2)nc1 ZINC000826461818 608110510 /nfs/dbraw/zinc/11/05/10/608110510.db2.gz HISUIRPPCLVUTQ-UHFFFAOYSA-N -2 1 299.250 0.999 20 30 CCEDML COc1cc(/C=N/[O-])ccc1OC(=O)[C@@H](O)CC(=O)[O-] ZINC001233800419 806123079 /nfs/dbraw/zinc/12/30/79/806123079.db2.gz QCBLKZCUPZDWRS-UVDXRHSJSA-N -2 1 283.236 0.244 20 30 CCEDML N#Cc1cc([O-])cc(C(=O)N2CCOC[C@H]2C(=O)[O-])c1 ZINC001594617043 956244761 /nfs/dbraw/zinc/24/47/61/956244761.db2.gz BDSSTNGMBSCZRM-NSHDSACASA-N -2 1 276.248 0.189 20 30 CCEDML C=CCCO[N-]C(=O)[C@H]1CO[C@H](CCC(=O)[O-])C1 ZINC001588460385 958474967 /nfs/dbraw/zinc/47/49/67/958474967.db2.gz DBKFFOMJVUQPDH-NXEZZACHSA-N -2 1 257.286 0.880 20 30 CCEDML COC[C@](C)(CC(=O)[O-])NC(=O)c1ccc(C#N)c([O-])c1 ZINC001599147697 998241456 /nfs/dbraw/zinc/24/14/56/998241456.db2.gz PONWGRRSYWIBEK-AWEZNQCLSA-N -2 1 292.291 0.873 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]CC2(C(=O)[O-])CCC2)o1 ZINC000558473272 291057314 /nfs/dbraw/zinc/05/73/14/291057314.db2.gz PSZWIOMPLVHCGK-UHFFFAOYSA-N -2 1 284.293 0.684 20 30 CCEDML N#Cc1[n-]c(NC(=O)Cc2cccnc2)nc1-c1nn[n-]n1 ZINC000737704362 581322547 /nfs/dbraw/zinc/32/25/47/581322547.db2.gz FBJMYGXGCKNWKC-UHFFFAOYSA-N -2 1 295.266 0.038 20 30 CCEDML O=C([O-])N1CC(=NN=C2[N-]S(=O)(=O)c3ccccc32)C1 ZINC000740488208 581686170 /nfs/dbraw/zinc/68/61/70/581686170.db2.gz ICJGPSLPMZUXBS-UHFFFAOYSA-N -2 1 294.292 0.075 20 30 CCEDML Cc1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)nc1 ZINC000826282561 607809492 /nfs/dbraw/zinc/80/94/92/607809492.db2.gz UQMMQIJNPAIPSR-UHFFFAOYSA-N -2 1 295.266 0.417 20 30 CCEDML Cc1[n-][nH]c2ncnc(=NC(=O)c3cccc(C#N)c3[O-])c1-2 ZINC001193634686 846131875 /nfs/dbraw/zinc/13/18/75/846131875.db2.gz GKTHNRMDXFOVHZ-UHFFFAOYSA-N -2 1 294.274 0.864 20 30 CCEDML N#CC1(C(=O)[O-])CCN(C(=O)c2cncc([O-])c2)CC1 ZINC001571001467 963216461 /nfs/dbraw/zinc/21/64/61/963216461.db2.gz BPGIIBAELCRIGR-UHFFFAOYSA-N -2 1 275.264 0.618 20 30 CCEDML C=CCOC[C@H](NC(=O)c1cccc([O-])c1F)C(=O)[O-] ZINC001588861688 984415983 /nfs/dbraw/zinc/41/59/83/984415983.db2.gz JUIPQOGTVRGJTC-VIFPVBQESA-N -2 1 283.255 0.917 20 30 CCEDML CCOC[C@@H](C(=O)[O-])N(C)C(=O)c1ccc(C#N)c([O-])c1 ZINC001596876057 985724604 /nfs/dbraw/zinc/72/46/04/985724604.db2.gz SDHIKQSULSWYRK-NSHDSACASA-N -2 1 292.291 0.826 20 30 CCEDML COC[C@H](NC(=O)c1cc([O-])cc(C#N)c1)C(=O)[O-] ZINC001599171533 998615738 /nfs/dbraw/zinc/61/57/38/998615738.db2.gz HQQBFLLHPAUZSE-JTQLQIEISA-N -2 1 264.237 0.093 20 30 CCEDML CC(C)(C[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287073224 353626352 /nfs/dbraw/zinc/62/63/52/353626352.db2.gz BPJPMWUJLHOOJK-UHFFFAOYSA-N -2 1 272.282 0.540 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](C(=O)[O-])C2CCC2)o1 ZINC000596025323 360777428 /nfs/dbraw/zinc/77/74/28/360777428.db2.gz UKUTZXSOIYHFDZ-SNVBAGLBSA-N -2 1 298.320 0.930 20 30 CCEDML Cc1cc(Cn2ccc(C=N[O-])nc2=O)oc1C(=O)[O-] ZINC000738397680 582045279 /nfs/dbraw/zinc/04/52/79/582045279.db2.gz XIMGAQHQCFAULZ-UHFFFAOYSA-N -2 1 277.236 0.699 20 30 CCEDML C[C@@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)C1CC1 ZINC000819875952 606184927 /nfs/dbraw/zinc/18/49/27/606184927.db2.gz COCBXGWMMIENGQ-RXMQYKEDSA-N -2 1 272.272 0.446 20 30 CCEDML Cc1cc([O-])c(C(=O)C=Cc2ccc(C(=O)[O-])[nH]2)c(=O)o1 ZINC000828134113 614968490 /nfs/dbraw/zinc/96/84/90/614968490.db2.gz CVILHSBFSZYMHT-OGOUPESXSA-N -2 1 289.243 0.941 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H]2CC=C(C(=O)[O-])C2)o1 ZINC000853070345 644072280 /nfs/dbraw/zinc/07/22/80/644072280.db2.gz XIPUQYROIXRABL-QMMMGPOBSA-N -2 1 282.277 0.603 20 30 CCEDML C[C@H]1C(N=NC2=NCC(=O)[N-]2)CC[C@@H](C(=O)[O-])C1(C)C ZINC000863177266 645066370 /nfs/dbraw/zinc/06/63/70/645066370.db2.gz LPEWHLBIDWQOKW-YUMQZZPRSA-N -2 1 280.328 0.575 20 30 CCEDML COC(=O)CS(=O)(=O)[N-]c1scc([O-])c1C#N ZINC001259019081 808719254 /nfs/dbraw/zinc/71/92/54/808719254.db2.gz SOLDTSGQXRJWMB-UHFFFAOYSA-N -2 1 276.295 0.240 20 30 CCEDML C#CC[C@@H](NC(=O)c1c(C)nc(C(C)C)[n-]c1=O)C(=O)[O-] ZINC000149691939 959022845 /nfs/dbraw/zinc/02/28/45/959022845.db2.gz COBPWUFANHLTOV-SECBINFHSA-N -2 1 291.307 0.408 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H]2C[C@@H](C(=O)[O-])C2)o1 ZINC001574490084 961710629 /nfs/dbraw/zinc/71/06/29/961710629.db2.gz VCWSBVVKTZEVIN-KNVOCYPGSA-N -2 1 270.266 0.293 20 30 CCEDML COC[C@@](C)(CC(=O)[O-])NC(=O)c1ccc(C#N)c([O-])c1 ZINC001599147701 998241928 /nfs/dbraw/zinc/24/19/28/998241928.db2.gz PONWGRRSYWIBEK-CQSZACIVSA-N -2 1 292.291 0.873 20 30 CCEDML CC[C@H](CC[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000296845215 389011059 /nfs/dbraw/zinc/01/10/59/389011059.db2.gz CCTZYYJJTBZNRF-MRVPVSSYSA-N -2 1 286.309 0.930 20 30 CCEDML Cc1cc(C(=O)NCCCC#N)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000342669649 389238111 /nfs/dbraw/zinc/23/81/11/389238111.db2.gz XJZHFJMNSKVHHL-UHFFFAOYSA-N -2 1 287.279 0.778 20 30 CCEDML C=C(C)CNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000154282691 330656348 /nfs/dbraw/zinc/65/63/48/330656348.db2.gz NNSWCTLNQQVTHJ-UHFFFAOYSA-N -2 1 274.280 0.638 20 30 CCEDML C#C[C@@H](C)N(C)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000491537480 332232603 /nfs/dbraw/zinc/23/26/03/332232603.db2.gz RBNUOYOXVPLVJH-MRVPVSSYSA-N -2 1 286.291 0.838 20 30 CCEDML CCC[C@H](C)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000736418795 581763587 /nfs/dbraw/zinc/76/35/87/581763587.db2.gz HEQQUHJGNYHJGB-LURJTMIESA-N -2 1 274.288 0.836 20 30 CCEDML C=CCC[C@@H]([N-]S(=O)(=O)c1c[nH]nc1Cl)C(=O)[O-] ZINC000837287490 613585650 /nfs/dbraw/zinc/58/56/50/613585650.db2.gz FRSAFWWEAYORQE-ZCFIWIBFSA-N -2 1 293.732 0.761 20 30 CCEDML CC(CCCCCCC(=O)[O-])N=NC1=NC(=O)C(=O)[N-]1 ZINC000814890409 614378498 /nfs/dbraw/zinc/37/84/98/614378498.db2.gz UPLYYZAOJYITHI-UHFFFAOYSA-N -2 1 282.300 0.390 20 30 CCEDML O=C([O-])C[C@@H](O)C(=O)Oc1cccc(/C=N/[O-])c1 ZINC001226115092 805193720 /nfs/dbraw/zinc/19/37/20/805193720.db2.gz WOCFWFXMTFSASL-TZZQWBKVSA-N -2 1 253.210 0.236 20 30 CCEDML N#Cc1ccc([O-])cc1OC(=O)[C@H](O)CC(=O)[O-] ZINC001228005956 805406448 /nfs/dbraw/zinc/40/64/48/805406448.db2.gz UPNMAVLRXSXZJA-MRVPVSSYSA-N -2 1 251.194 0.005 20 30 CCEDML N#Cc1ccc(C(=O)Nc2[n-]c(=O)nc3nc[nH]c32)c([O-])c1 ZINC001195765203 846613792 /nfs/dbraw/zinc/61/37/92/846613792.db2.gz XCNWGGLSBPXDHD-UHFFFAOYSA-N -2 1 296.246 0.888 20 30 CCEDML C#CC[C@@H](NC(=O)c1ccc([O-])cc1F)C(=O)[O-] ZINC000232380271 960264254 /nfs/dbraw/zinc/26/42/54/960264254.db2.gz UNSXNKHBFXIRSL-SNVBAGLBSA-N -2 1 251.213 0.738 20 30 CCEDML N#Cc1cc([O-])cc(C(=O)NCc2n[nH]c(=O)[n-]2)c1 ZINC000589188492 359367794 /nfs/dbraw/zinc/36/77/94/359367794.db2.gz CXVUSZNPINXVRW-UHFFFAOYSA-N -2 1 259.225 0.018 20 30 CCEDML C=CCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000735409238 581644974 /nfs/dbraw/zinc/64/49/74/581644974.db2.gz WCUUFSBDAGBSJY-UHFFFAOYSA-N -2 1 258.245 0.366 20 30 CCEDML Cc1cc(C)c(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)o1 ZINC000822194323 606591651 /nfs/dbraw/zinc/59/16/51/606591651.db2.gz RUZAXFUDVXZWEC-UHFFFAOYSA-N -2 1 298.266 0.924 20 30 CCEDML N#Cc1[n-]c(NC(=O)C=C2CCCC2)nc1-c1nn[n-]n1 ZINC000822814989 606827175 /nfs/dbraw/zinc/82/71/75/606827175.db2.gz MOBZCAMYDCXACQ-UHFFFAOYSA-N -2 1 284.283 0.900 20 30 CCEDML C#CCCCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000823838882 612976012 /nfs/dbraw/zinc/97/60/12/612976012.db2.gz WEZCIIMOCAWOAH-UHFFFAOYSA-N -2 1 284.283 0.594 20 30 CCEDML CC[C@@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000806634613 615484667 /nfs/dbraw/zinc/48/46/67/615484667.db2.gz JESAUVDGMVOVHZ-ZETCQYMHSA-N -2 1 272.282 0.540 20 30 CCEDML O=C([O-])c1ccc2c(C=Nn3c(=O)[n-][nH]c3=O)n[nH]c2c1 ZINC000814232088 641062476 /nfs/dbraw/zinc/06/24/76/641062476.db2.gz LWOOJKPASIJOMS-UHFFFAOYSA-N -2 1 288.223 0.146 20 30 CCEDML N#Cc1ccc([O-])cc1OC(=O)[C@H](O)CCC(=O)[O-] ZINC001228005794 805407468 /nfs/dbraw/zinc/40/74/68/805407468.db2.gz SCGYRNHLOCFYCV-SECBINFHSA-N -2 1 265.221 0.395 20 30 CCEDML N#Cc1nc(NC(=O)c2ccc([O-])cn2)[n-]c1C#N ZINC001163743306 820308803 /nfs/dbraw/zinc/30/88/03/820308803.db2.gz HLBZHNBBTUVDFH-UHFFFAOYSA-N -2 1 254.209 0.506 20 30 CCEDML C=CCOC[C@H]([N-]S(=O)(=O)c1ccns1)C(=O)[O-] ZINC001588866894 984428953 /nfs/dbraw/zinc/42/89/53/984428953.db2.gz SSWXKZLTEYBRHL-ZETCQYMHSA-N -2 1 292.338 0.077 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@H]2CC23CCC3)nc1-c1nn[n-]n1 ZINC000822815697 607143116 /nfs/dbraw/zinc/14/31/16/607143116.db2.gz XPMMAIRYWVKRDU-ZCFIWIBFSA-N -2 1 284.283 0.590 20 30 CCEDML N#Cc1cc([O-])cc(OC(=O)[C@H](O)CC(=O)[O-])c1 ZINC001234140928 806188776 /nfs/dbraw/zinc/18/87/76/806188776.db2.gz MAHPUTPFZPBEJT-SECBINFHSA-N -2 1 251.194 0.005 20 30 CCEDML N=C(c1nonc1N)N([O-])C(=O)c1ccc([O-])c(F)c1F ZINC001192827473 845915834 /nfs/dbraw/zinc/91/58/34/845915834.db2.gz JVRGYRQCUNIWED-UHFFFAOYSA-N -2 1 299.193 0.493 20 30 CCEDML COC(=O)c1ccc([O-])c([N-]S(=O)(=O)[C@@H](C)C#N)c1 ZINC001193146004 846004564 /nfs/dbraw/zinc/00/45/64/846004564.db2.gz FFOWOJCYBHPHMI-ZETCQYMHSA-N -2 1 284.293 0.833 20 30 CCEDML N#Cc1ccc(C(=O)N([O-])C(=N)c2nonc2N)c([O-])c1 ZINC001195733393 846604876 /nfs/dbraw/zinc/60/48/76/846604876.db2.gz NMMSFCSUIPPNGZ-UHFFFAOYSA-N -2 1 288.223 0.086 20 30 CCEDML CC#CCN1CCC[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC001588478500 969884075 /nfs/dbraw/zinc/88/40/75/969884075.db2.gz CSTVUOVPUDSOKN-DTWKUNHWSA-N -2 1 292.257 0.606 20 30 CCEDML N#Cc1c(C2CC2)[n-][nH]c1=NC(=O)c1cncc([O-])c1 ZINC000359724659 356880444 /nfs/dbraw/zinc/88/04/44/356880444.db2.gz MLGURWWQLOFMIG-UHFFFAOYSA-N -2 1 269.264 0.934 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]C[C@H](CC2CC2)C(=O)[O-])o1 ZINC000593272467 360058673 /nfs/dbraw/zinc/05/86/73/360058673.db2.gz JXBDNLRYUUORGZ-VIFPVBQESA-N -2 1 298.320 0.930 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]CCSCC(=O)[O-])o1 ZINC000554533503 334435937 /nfs/dbraw/zinc/43/59/37/334435937.db2.gz JOXSSDUVBIHIKE-UHFFFAOYSA-N -2 1 290.322 0.247 20 30 CCEDML CC(N=NC1=NC(=O)C(=O)[N-]1)[C@@H](C)CCCCC(=O)[O-] ZINC000814890424 613653889 /nfs/dbraw/zinc/65/38/89/613653889.db2.gz UWZXSOCWESQWGG-ZETCQYMHSA-N -2 1 282.300 0.245 20 30 CCEDML Cc1cc([O-])c(C(=O)C=Cc2c[nH]c(C(=O)[O-])c2)c(=O)o1 ZINC000828136311 614968381 /nfs/dbraw/zinc/96/83/81/614968381.db2.gz UCVQXOJXQALDGY-DLGQBQFBSA-N -2 1 289.243 0.941 20 30 CCEDML N#Cc1cc([O-])cc(OC(=O)[C@@H](O)CC(=O)[O-])c1 ZINC001234140929 806188784 /nfs/dbraw/zinc/18/87/84/806188784.db2.gz MAHPUTPFZPBEJT-VIFPVBQESA-N -2 1 251.194 0.005 20 30 CCEDML C=C(C)C[C@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)C(=O)[O-] ZINC001573321690 962760471 /nfs/dbraw/zinc/76/04/71/962760471.db2.gz PWARRZUYZRIXSB-LURJTMIESA-N -2 1 297.267 0.046 20 30 CCEDML Cc1cc(C(=O)N2CC(C#N)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000590489748 359477535 /nfs/dbraw/zinc/47/75/35/359477535.db2.gz VLVCMRGPSHSPIK-UHFFFAOYSA-N -2 1 285.263 0.340 20 30 CCEDML O=C([O-])Cn1cc(/C=C/C(=O)c2ccc([O-])cc2)nn1 ZINC000768850008 581658934 /nfs/dbraw/zinc/65/89/34/581658934.db2.gz WPVNQWOJJXJYCR-ZZXKWVIFSA-N -2 1 273.248 0.964 20 30 CCEDML O=C([O-])N[C@@H]1CCCC1N=Nc1nc2[nH][n-]cc-2c(=O)n1 ZINC000834167630 605860851 /nfs/dbraw/zinc/86/08/51/605860851.db2.gz CZYJVJVAOUTIRG-ZCFIWIBFSA-N -2 1 291.271 0.020 20 30 CCEDML CC(C)(C[N-]S(=O)(=O)c1ccc(C#N)o1)CC(=O)[O-] ZINC000287422246 353645680 /nfs/dbraw/zinc/64/56/80/353645680.db2.gz GDWJCDDXOKAMRW-UHFFFAOYSA-N -2 1 286.309 0.930 20 30 CCEDML CC(C)(CC[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000424393205 527047292 /nfs/dbraw/zinc/04/72/92/527047292.db2.gz QWYYCEWODNSEMJ-UHFFFAOYSA-N -2 1 286.309 0.930 20 30 CCEDML O=C([O-])c1ccccc1C=Nn1c(=O)cn[n-]c1=S ZINC000766478269 581568220 /nfs/dbraw/zinc/56/82/20/581568220.db2.gz ONZDGMHWAQOPPF-UHFFFAOYSA-N -2 1 276.277 0.507 20 30 CCEDML O=C([O-])Cn1cc(/C=C/C(=O)c2cc(O)ccc2[O-])nn1 ZINC000759082600 581781943 /nfs/dbraw/zinc/78/19/43/581781943.db2.gz FPJVSTFZRFIQGU-HNQUOIGGSA-N -2 1 289.247 0.670 20 30 CCEDML Cc1cc(=O)[n-]c(NN=Cc2c[nH]c(C(=O)[O-])c2)n1 ZINC000814681333 601794845 /nfs/dbraw/zinc/79/48/45/601794845.db2.gz HDNQCUJDSKQOJD-UHFFFAOYSA-N -2 1 261.241 0.963 20 30 CCEDML COC(=O)c1ccc([O-])c(C=NNCC(=O)[O-])c1 ZINC000814958273 616918270 /nfs/dbraw/zinc/91/82/70/616918270.db2.gz IPRJWGKGFAFIKR-UHFFFAOYSA-N -2 1 252.226 0.187 20 30 CCEDML C[C@@H]1C(N=NC2=NCC(=O)[N-]2)CC[C@H](C(=O)[O-])C1(C)C ZINC000863177263 645067008 /nfs/dbraw/zinc/06/70/08/645067008.db2.gz LPEWHLBIDWQOKW-HTQZYQBOSA-N -2 1 280.328 0.575 20 30 CCEDML C=CCC[C@@H](NC(=O)c1cncc([O-])c1)C(=O)[O-] ZINC000316612910 804712073 /nfs/dbraw/zinc/71/20/73/804712073.db2.gz LMXDRYUWPJPOBD-SNVBAGLBSA-N -2 1 250.254 0.936 20 30 CCEDML C#CC[C@@H](NC(=O)c1ccc2n[n-]c(=S)n2c1)C(=O)[O-] ZINC001573302650 962659026 /nfs/dbraw/zinc/65/90/26/962659026.db2.gz DDEHSZXRMDWJCF-MRVPVSSYSA-N -2 1 290.304 0.224 20 30 CCEDML C=C(C)C[C@@H](NC(=O)c1ccc([O-])cn1)C(=O)[O-] ZINC001588546874 983617571 /nfs/dbraw/zinc/61/75/71/983617571.db2.gz RUPHBEKKVNVLND-SNVBAGLBSA-N -2 1 250.254 0.936 20 30 CCEDML C=CCCC[C@@H](NC(=O)c1n[nH]c(C)c1[O-])C(=O)[O-] ZINC001588794589 984228938 /nfs/dbraw/zinc/22/89/38/984228938.db2.gz ZINKYLLZTWGBGZ-MRVPVSSYSA-N -2 1 267.285 0.963 20 30 CCEDML C=CCOC[C@H](NC(=O)c1cc([O-])cc(C#N)c1)C(=O)[O-] ZINC001588859802 984408761 /nfs/dbraw/zinc/40/87/61/984408761.db2.gz XJRPVPSTOQVNNZ-LBPRGKRZSA-N -2 1 290.275 0.649 20 30 CCEDML C=CCOC[C@H](NC(=O)c1ccc([O-])cn1)C(=O)[O-] ZINC001588862219 984417439 /nfs/dbraw/zinc/41/74/39/984417439.db2.gz SANVKZZJHZMOPC-JTQLQIEISA-N -2 1 266.253 0.173 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C2CC2)o1 ZINC000554533681 390431498 /nfs/dbraw/zinc/43/14/98/390431498.db2.gz YVLLDUQWDPIXHG-SECBINFHSA-N -2 1 270.266 0.293 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]Cc2cc(C(=O)[O-])co2)o1 ZINC000554429449 334429981 /nfs/dbraw/zinc/42/99/81/334429981.db2.gz ARJMDGOWGZDUML-UHFFFAOYSA-N -2 1 296.260 0.921 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@H]2[C@@H]3CCC[C@@H]32)nc1-c1nn[n-]n1 ZINC000822815324 606378578 /nfs/dbraw/zinc/37/85/78/606378578.db2.gz OYDCGDFWQFMHAU-BDINMYNLSA-N -2 1 284.283 0.446 20 30 CCEDML N#Cc1[n-]c(NC(=O)Cc2ccco2)nc1-c1nn[n-]n1 ZINC000826382516 608024552 /nfs/dbraw/zinc/02/45/52/608024552.db2.gz HXMJWRLJSXLDSU-UHFFFAOYSA-N -2 1 284.239 0.236 20 30 CCEDML C[C@@H]1C(N=NC2=NC(=O)C(=O)[N-]2)CC[C@H](C(=O)[O-])C1(C)C ZINC000814890654 641080648 /nfs/dbraw/zinc/08/06/48/641080648.db2.gz ZUCKUESMERDTTJ-RNFRBKRXSA-N -2 1 294.311 0.101 20 30 CCEDML O=C([O-])CC[C@@H](O)C(=O)Oc1cccc(/C=N/[O-])c1 ZINC001226114098 805193768 /nfs/dbraw/zinc/19/37/68/805193768.db2.gz FNPAYOQLUNDMNE-SRMXYGTFSA-N -2 1 267.237 0.626 20 30 CCEDML C[C@H](C#N)S(=O)(=O)[N-]c1cccc(S(=O)(=O)[O-])c1 ZINC001193139353 846003364 /nfs/dbraw/zinc/00/33/64/846003364.db2.gz COIVFQANYAGMSI-SSDOTTSWSA-N -2 1 290.322 0.587 20 30 CCEDML C#CC[C@@H]([N-]S(=O)(=O)c1cc(C)ns1)C(=O)[O-] ZINC001588423599 983453591 /nfs/dbraw/zinc/45/35/91/983453591.db2.gz MAXQYRWSBVAYDO-SSDOTTSWSA-N -2 1 274.323 0.206 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](CC2CC2)C(=O)[O-])o1 ZINC000593272462 360058837 /nfs/dbraw/zinc/05/88/37/360058837.db2.gz JXBDNLRYUUORGZ-SECBINFHSA-N -2 1 298.320 0.930 20 30 CCEDML C[C@H](C(=O)[O-])C1([N-]S(=O)(=O)c2ccc(C#N)o2)CC1 ZINC000593273697 360059919 /nfs/dbraw/zinc/05/99/19/360059919.db2.gz MBTMYSUUAMQHBR-SSDOTTSWSA-N -2 1 284.293 0.683 20 30 CCEDML CC(C)C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000262327420 131212467 /nfs/dbraw/zinc/21/24/67/131212467.db2.gz ULXLLLYHLLRJCY-SECBINFHSA-N -2 1 286.309 0.929 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1cc(F)ccc1[O-] ZINC000128536658 949276832 /nfs/dbraw/zinc/27/68/32/949276832.db2.gz SLURSBQMSUMWEW-UHFFFAOYSA-N -2 1 251.213 0.691 20 30 CCEDML C[C@@H](CC=NN=C1[N-]S(=O)(=O)c2ccccc21)C(=O)[O-] ZINC001592470992 978227846 /nfs/dbraw/zinc/22/78/46/978227846.db2.gz PBPIMPIJBAWFCE-QMMMGPOBSA-N -2 1 295.320 0.822 20 30 CCEDML C#CCN(C)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000491240919 261386195 /nfs/dbraw/zinc/38/61/95/261386195.db2.gz DXGYYROZSIDFNK-UHFFFAOYSA-N -2 1 272.264 0.450 20 30 CCEDML CCC[C@@H](C)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000736418796 581763629 /nfs/dbraw/zinc/76/36/29/581763629.db2.gz HEQQUHJGNYHJGB-ZCFIWIBFSA-N -2 1 274.288 0.836 20 30 CCEDML Cc1[nH]ccc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000822010302 606128415 /nfs/dbraw/zinc/12/84/15/606128415.db2.gz XATRJBARCXQVEB-UHFFFAOYSA-N -2 1 283.255 0.350 20 30 CCEDML Cc1cc(C(=O)NCCC#N)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000427611596 813611868 /nfs/dbraw/zinc/61/18/68/813611868.db2.gz GVUVPADEGCKWPK-UHFFFAOYSA-N -2 1 273.252 0.388 20 30 CCEDML CON(C(=O)c1cc([O-])cc(C#N)c1)[C@@H](C)C(=O)[O-] ZINC001594034136 957792861 /nfs/dbraw/zinc/79/28/61/957792861.db2.gz KPKQPPSUWLDIFH-ZETCQYMHSA-N -2 1 264.237 0.741 20 30 CCEDML C=CCOC[C@@H](NC(=O)c1cc([O-])cc(C#N)c1)C(=O)[O-] ZINC001588859801 984408683 /nfs/dbraw/zinc/40/86/83/984408683.db2.gz XJRPVPSTOQVNNZ-GFCCVEGCSA-N -2 1 290.275 0.649 20 30 CCEDML C[C@@]([N-]S(=O)(=O)c1ccc(C#N)o1)(C(=O)[O-])C1CC1 ZINC001593333889 994907103 /nfs/dbraw/zinc/90/71/03/994907103.db2.gz IOTNUGPVCWDOQC-NSHDSACASA-N -2 1 284.293 0.683 20 30 CCEDML C[C@H](CC[N-]S(=O)(=O)c1ccc(C#N)o1)CC(=O)[O-] ZINC000287657458 353659961 /nfs/dbraw/zinc/65/99/61/353659961.db2.gz VIFDXABMELXYQS-MRVPVSSYSA-N -2 1 286.309 0.930 20 30 CCEDML N#Cc1ccc(C(=O)NCc2n[nH]c(=O)[n-]2)cc1[O-] ZINC000442646123 389852400 /nfs/dbraw/zinc/85/24/00/389852400.db2.gz GPCOOWWAWRFJCI-UHFFFAOYSA-N -2 1 259.225 0.018 20 30 CCEDML N#CCCn1ccc(=NC(=O)c2c([O-])cccc2[O-])[nH]1 ZINC000436649798 389981892 /nfs/dbraw/zinc/98/18/92/389981892.db2.gz UCDWZKZTHIZSLI-UHFFFAOYSA-N -2 1 272.264 0.882 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H](C(=O)[O-])C2CC2)o1 ZINC000554533683 390431681 /nfs/dbraw/zinc/43/16/81/390431681.db2.gz YVLLDUQWDPIXHG-VIFPVBQESA-N -2 1 270.266 0.293 20 30 CCEDML Cc1cc(C(=O)N[C@@H](C#N)C2CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000174727588 333006460 /nfs/dbraw/zinc/00/64/60/333006460.db2.gz PUOHKHLKKMZVSU-VIFPVBQESA-N -2 1 299.290 0.364 20 30 CCEDML CC(C)NC(=O)C(C#N)=C([O-])c1ccc(-c2nn[n-]n2)nc1 ZINC000735881047 581669352 /nfs/dbraw/zinc/66/93/52/581669352.db2.gz FYQHQEPEAGQWKC-SECBINFHSA-N -2 1 299.294 0.109 20 30 CCEDML Cc1cccnc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000822369850 606129048 /nfs/dbraw/zinc/12/90/48/606129048.db2.gz NPEQQKYFFANKQH-UHFFFAOYSA-N -2 1 295.266 0.417 20 30 CCEDML CC[C@H](NN=C1C(=O)Nc2cc([O-])c(F)cc21)C(=O)[O-] ZINC000834981316 615819913 /nfs/dbraw/zinc/81/99/13/615819913.db2.gz MITPJBADGBPCBQ-ZETCQYMHSA-N -2 1 281.243 0.640 20 30 CCEDML Cn1cc(S(=O)(=O)[N-]c2ccc([O-])c(C#N)c2)cn1 ZINC001259826628 808779537 /nfs/dbraw/zinc/77/95/37/808779537.db2.gz DXTZHMWRPZUSCC-UHFFFAOYSA-N -2 1 278.293 0.798 20 30 CCEDML N#Cc1cc(C(=O)N([O-])C(=N)c2nonc2N)ccc1[O-] ZINC001193495166 846093478 /nfs/dbraw/zinc/09/34/78/846093478.db2.gz ZFIXIKGNQMOBDL-UHFFFAOYSA-N -2 1 288.223 0.086 20 30 CCEDML CON(C(=O)c1cc([O-])cc(C#N)c1)[C@H](C)C(=O)[O-] ZINC001594034129 957793317 /nfs/dbraw/zinc/79/33/17/957793317.db2.gz KPKQPPSUWLDIFH-SSDOTTSWSA-N -2 1 264.237 0.741 20 30 CCEDML C=CCCO[N-]C(=O)[C@@H]1CO[C@H](CCC(=O)[O-])C1 ZINC001588460387 958474873 /nfs/dbraw/zinc/47/48/73/958474873.db2.gz DBKFFOMJVUQPDH-VHSXEESVSA-N -2 1 257.286 0.880 20 30 CCEDML CCN(Cc1cc(=O)n2[n-]cc(C#N)c2n1)[C@H](C)C(=O)[O-] ZINC001573881540 961281018 /nfs/dbraw/zinc/28/10/18/961281018.db2.gz PVVVCSKNDQRWBS-MRVPVSSYSA-N -2 1 289.295 0.602 20 30 CCEDML C=C(C)C[C@@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)C(=O)[O-] ZINC001573321691 962760284 /nfs/dbraw/zinc/76/02/84/962760284.db2.gz PWARRZUYZRIXSB-ZCFIWIBFSA-N -2 1 297.267 0.046 20 30 CCEDML CC[C@@](C)(C[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287639857 353659501 /nfs/dbraw/zinc/65/95/01/353659501.db2.gz UKQOVHMYUYXBTL-NSHDSACASA-N -2 1 286.309 0.930 20 30 CCEDML Cc1cc(C(=O)N2CC(C)(C#N)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000281787744 263071996 /nfs/dbraw/zinc/07/19/96/263071996.db2.gz LVRCZGHQZTURDK-UHFFFAOYSA-N -2 1 299.290 0.730 20 30 CCEDML N#Cc1[n-]c(NC(=O)c2cscn2)nc1-c1nn[n-]n1 ZINC000737706446 581352630 /nfs/dbraw/zinc/35/26/30/581352630.db2.gz XSIGWTONVLLHGN-UHFFFAOYSA-N -2 1 287.268 0.170 20 30 CCEDML O=c1cn[n-]c(=S)n1N=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000766479454 581568611 /nfs/dbraw/zinc/56/86/11/581568611.db2.gz YOFSWUYYMDZQLD-UHFFFAOYSA-N -2 1 293.264 0.423 20 30 CCEDML C[C@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)c1ccco1 ZINC000819877470 599312629 /nfs/dbraw/zinc/31/26/29/599312629.db2.gz WHWQNRLJXJJNRK-LURJTMIESA-N -2 1 298.266 0.797 20 30 CCEDML N#Cc1[n-]c(NC(=O)CC2CCC2)nc1-c1nn[n-]n1 ZINC000822815726 599315156 /nfs/dbraw/zinc/31/51/56/599315156.db2.gz ZAVBGLPIAXOELX-UHFFFAOYSA-N -2 1 272.272 0.590 20 30 CCEDML O=C([O-])c1ccc(Cn2ccc(C=N[O-])nc2=O)o1 ZINC000740140579 600207642 /nfs/dbraw/zinc/20/76/42/600207642.db2.gz LKLTUQFIPSOLBI-UHFFFAOYSA-N -2 1 263.209 0.391 20 30 CCEDML C[C@H]1C(N=NC2=NCC(=O)[N-]2)CC[C@H](C(=O)[O-])C1(C)C ZINC000863177264 645066869 /nfs/dbraw/zinc/06/68/69/645066869.db2.gz LPEWHLBIDWQOKW-JGVFFNPUSA-N -2 1 280.328 0.575 20 30 CCEDML O=C(N[C@@H]1CCN(O)C1=O)c1cc(O)cc([N+](=O)[O-])c1 ZINC001141380054 800003569 /nfs/dbraw/zinc/00/35/69/800003569.db2.gz DZZLNKOJGANRKT-SECBINFHSA-N -2 1 281.224 0.020 20 30 CCEDML N#Cc1cc([N-]S(=O)(=O)c2cn[nH]c2)ccc1[O-] ZINC001260960868 808892272 /nfs/dbraw/zinc/89/22/72/808892272.db2.gz SVMXQMAIGVKFGB-UHFFFAOYSA-N -2 1 264.266 0.788 20 30 CCEDML CN(Cc1nc(=O)o[n-]1)C(=O)c1ccc(C#N)c([O-])c1 ZINC001418188349 921882341 /nfs/dbraw/zinc/88/23/41/921882341.db2.gz NBBRNJIFTIZIFZ-UHFFFAOYSA-N -2 1 274.236 0.212 20 30 CCEDML CCCN(CC(=O)[O-])Cc1cc(=O)n2[n-]cc(C#N)c2n1 ZINC001573752297 960556463 /nfs/dbraw/zinc/55/64/63/960556463.db2.gz GUYIVTNXGAHJHC-UHFFFAOYSA-N -2 1 289.295 0.603 20 30 CCEDML C#CC[C@H](NC(=O)c1cnc(SC)[n-]c1=O)C(=O)[O-] ZINC001588417037 983438264 /nfs/dbraw/zinc/43/82/64/983438264.db2.gz VOEGUNBXYPJBPF-ZETCQYMHSA-N -2 1 281.293 0.110 20 30 CCEDML Cc1cc(C(=O)N(CC#N)C2CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000344123169 355785179 /nfs/dbraw/zinc/78/51/79/355785179.db2.gz JIHLWNJGIJEBNM-UHFFFAOYSA-N -2 1 299.290 0.873 20 30 CCEDML Cc1[n-][nH]c(=NC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)c1C#N ZINC000357227053 144070720 /nfs/dbraw/zinc/07/07/20/144070720.db2.gz FUYLCHBVZSFBCU-UHFFFAOYSA-N -2 1 288.223 0.273 20 30 CCEDML O=C([O-])Cn1cc(/C=C2/Oc3cc([O-])ccc3C2=O)nn1 ZINC000368680470 267197551 /nfs/dbraw/zinc/19/75/51/267197551.db2.gz MVYBXULRCQUMBP-QDEBKDIKSA-N -2 1 287.231 0.685 20 30 CCEDML O=C([O-])Cn1cc(/C=C2\Oc3cc([O-])ccc3C2=O)nn1 ZINC000768848231 581659052 /nfs/dbraw/zinc/65/90/52/581659052.db2.gz MVYBXULRCQUMBP-JYOAFUTRSA-N -2 1 287.231 0.685 20 30 CCEDML CC[C@@H](NN=C1C(=O)Nc2c1ccc([O-])c2F)C(=O)[O-] ZINC000841642346 615536271 /nfs/dbraw/zinc/53/62/71/615536271.db2.gz OEDQGHUNHLQRPT-ZCFIWIBFSA-N -2 1 281.243 0.640 20 30 CCEDML C=CCN(CC(=O)[O-])C(=O)c1n[n-]c2ccccc2c1=O ZINC000191260585 649470972 /nfs/dbraw/zinc/47/09/72/649470972.db2.gz LZTCDMIOAUANQD-UHFFFAOYSA-N -2 1 287.275 0.636 20 30 CCEDML N#CCS(=O)(=O)[N-]c1cccc(S(=O)(=O)[O-])c1 ZINC001192972079 845957432 /nfs/dbraw/zinc/95/74/32/845957432.db2.gz JGXYLXIFNKMGTR-UHFFFAOYSA-N -2 1 276.295 0.199 20 30 CCEDML C[C@@H](C#N)S(=O)(=O)[N-]c1ccc(S(=O)(=O)[O-])cc1 ZINC001193151523 846006499 /nfs/dbraw/zinc/00/64/99/846006499.db2.gz RQIVBCSPRIXDDF-ZETCQYMHSA-N -2 1 290.322 0.587 20 30 CCEDML CCOC(=O)CS(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001195974769 846657073 /nfs/dbraw/zinc/65/70/73/846657073.db2.gz KOKASCNQIQVYJO-UHFFFAOYSA-N -2 1 284.293 0.569 20 30 CCEDML O=C([O-])c1csc(C=Nn2c(=O)cn[n-]c2=S)c1 ZINC001116795391 855837744 /nfs/dbraw/zinc/83/77/44/855837744.db2.gz GJZGVJWXEQVWRW-UHFFFAOYSA-N -2 1 282.306 0.569 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1ccc2n[n-]c(=S)n2c1 ZINC001602692068 971299503 /nfs/dbraw/zinc/29/95/03/971299503.db2.gz DHFAPVMKFCFFFF-UHFFFAOYSA-N -2 1 290.304 0.178 20 30 CCEDML C=CCCO[N-]C(=O)[C@@H]1CO[C@@H](CCC(=O)[O-])C1 ZINC001588460386 958474437 /nfs/dbraw/zinc/47/44/37/958474437.db2.gz DBKFFOMJVUQPDH-UWVGGRQHSA-N -2 1 257.286 0.880 20 30 CCEDML C=CCN(C)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000161705826 350727798 /nfs/dbraw/zinc/72/77/98/350727798.db2.gz UNTPELRUFXGDBQ-UHFFFAOYSA-N -2 1 274.280 0.590 20 30 CCEDML CC[C@H](NN=Cc1cc(C(=O)OC)ccc1[O-])C(=O)[O-] ZINC000793078491 581283714 /nfs/dbraw/zinc/28/37/14/581283714.db2.gz MVQLXCOARGJXMB-JTQLQIEISA-N -2 1 280.280 0.966 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@@H]2C[C@@H]2C2CC2)nc1-c1nn[n-]n1 ZINC000822815693 606286308 /nfs/dbraw/zinc/28/63/08/606286308.db2.gz XMGOTPSJIBOZBB-RNFRBKRXSA-N -2 1 284.283 0.446 20 30 CCEDML CS[C@H](C)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000826224706 617275644 /nfs/dbraw/zinc/27/56/44/617275644.db2.gz KKGRYAWPARDRLX-RXMQYKEDSA-N -2 1 292.328 0.542 20 30 CCEDML C#CCCCCCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000823840667 612976211 /nfs/dbraw/zinc/97/62/11/612976211.db2.gz AYYMCXXTRYNQDS-UHFFFAOYSA-N -2 1 298.310 0.984 20 30 CCEDML C[C@@H](C#N)S(=O)(=O)[N-]c1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000088475111 803479885 /nfs/dbraw/zinc/47/98/85/803479885.db2.gz ITFBBJNDAYOERJ-LURJTMIESA-N -2 1 294.292 0.282 20 30 CCEDML N#Cc1cc([N-]S(=O)(=O)c2c[nH]cn2)ccc1[O-] ZINC001187760871 844768150 /nfs/dbraw/zinc/76/81/50/844768150.db2.gz CGJIRIKYRDDIHP-UHFFFAOYSA-N -2 1 264.266 0.788 20 30 CCEDML N#Cc1ccc(C(=O)N2CC[C@@H](C(=O)[O-])C2)cc1[O-] ZINC001601093159 970930780 /nfs/dbraw/zinc/93/07/80/970930780.db2.gz WFRYDQSLVZLDKT-SNVBAGLBSA-N -2 1 260.249 0.811 20 30 CCEDML C#CC[C@H](NC(=O)c1cnc(C2CC2)[n-]c1=O)C(=O)[O-] ZINC001588415843 983435576 /nfs/dbraw/zinc/43/55/76/983435576.db2.gz GLGCFHBYOHXFLL-VIFPVBQESA-N -2 1 275.264 0.266 20 30 CCEDML C=C(C)C[C@H](NC(=O)CCCc1nn[n-]n1)C(=O)[O-] ZINC001588541143 983606424 /nfs/dbraw/zinc/60/64/24/983606424.db2.gz STGAXXSRUSQDSX-QMMMGPOBSA-N -2 1 267.289 0.058 20 30 CCEDML O=C(Nc1nnn[n-]1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000027635328 348101015 /nfs/dbraw/zinc/10/10/15/348101015.db2.gz QYAYAEMWJUHHBK-UHFFFAOYSA-N -2 1 250.174 0.450 20 30 CCEDML O=C(Nc1nn[n-]n1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000027635328 348101022 /nfs/dbraw/zinc/10/10/22/348101022.db2.gz QYAYAEMWJUHHBK-UHFFFAOYSA-N -2 1 250.174 0.450 20 30 CCEDML CC[C@H](C)[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000262308520 535980005 /nfs/dbraw/zinc/98/00/05/535980005.db2.gz NDCIRGQMAZUEAN-XVKPBYJWSA-N -2 1 286.309 0.929 20 30 CCEDML O=C([O-])c1ccccc1C=NNc1nc2[nH][n-]cc-2c(=O)n1 ZINC000731157199 581755211 /nfs/dbraw/zinc/75/52/11/581755211.db2.gz GTRGLSCIOSRRQK-UHFFFAOYSA-N -2 1 298.262 0.576 20 30 CCEDML Cc1cc([O-])c(C(=O)C=Cc2ccc(C(=O)[O-])[nH]2)c(=O)o1 ZINC000828134115 614968661 /nfs/dbraw/zinc/96/86/61/614968661.db2.gz CVILHSBFSZYMHT-PYEVWLCESA-N -2 1 289.243 0.941 20 30 CCEDML C[C@H](CC[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000806634709 640793662 /nfs/dbraw/zinc/79/36/62/640793662.db2.gz KUHOPORLNBAXCJ-SSDOTTSWSA-N -2 1 272.282 0.540 20 30 CCEDML Cn1ncc2c1[n-]c(NN=C1CC(C(=O)[O-])C1)nc2=O ZINC000814848026 641078738 /nfs/dbraw/zinc/07/87/38/641078738.db2.gz MYUGDQMFXMABCI-UHFFFAOYSA-N -2 1 276.256 0.331 20 30 CCEDML C[C@@H](C#N)S(=O)(=O)[N-]c1cccc(S(=O)(=O)[O-])c1 ZINC001193139354 846003067 /nfs/dbraw/zinc/00/30/67/846003067.db2.gz COIVFQANYAGMSI-ZETCQYMHSA-N -2 1 290.322 0.587 20 30 CCEDML N#Cc1ccc(C(=O)NCCOP(=O)([O-])[O-])c(O)c1 ZINC001195764048 846613729 /nfs/dbraw/zinc/61/37/29/846613729.db2.gz GDJWZFKBWAKAME-UHFFFAOYSA-N -2 1 286.180 0.103 20 30 CCEDML COC(=O)CCCS(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001201915958 847834707 /nfs/dbraw/zinc/83/47/07/847834707.db2.gz TYYZUEHFYHVKJL-UHFFFAOYSA-N -2 1 298.320 0.959 20 30 CCEDML CCN(CC(=O)[O-])Cc1cc(=O)n2[n-]cc(C#N)c2n1 ZINC001596224847 983615524 /nfs/dbraw/zinc/61/55/24/983615524.db2.gz FBGUWOIIOZLGEU-UHFFFAOYSA-N -2 1 275.268 0.213 20 30 CCEDML N#Cc1cc([O-])cc(C(=O)NCCCc2n[nH]c(=O)[n-]2)c1 ZINC000589189046 359368179 /nfs/dbraw/zinc/36/81/79/359368179.db2.gz WJCJWYFHOCOLDT-UHFFFAOYSA-N -2 1 287.279 0.450 20 30 CCEDML C[C@H]([C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-])C1CC1 ZINC000554530828 390431088 /nfs/dbraw/zinc/43/10/88/390431088.db2.gz LYLZOHUMGPAROB-WRWORJQWSA-N -2 1 298.320 0.929 20 30 CCEDML N#Cc1[n-]c(NC(=O)c2cncc(F)c2)nc1-c1nn[n-]n1 ZINC000822815286 607038831 /nfs/dbraw/zinc/03/88/31/607038831.db2.gz OJJCRGCZGSIDBR-UHFFFAOYSA-N -2 1 299.229 0.248 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@@H]2CC23CCC3)nc1-c1nn[n-]n1 ZINC000822815696 607142821 /nfs/dbraw/zinc/14/28/21/607142821.db2.gz XPMMAIRYWVKRDU-LURJTMIESA-N -2 1 284.283 0.590 20 30 CCEDML C=CCS(=O)(=O)[N-]C(=O)c1ccc(-c2nnn[n-]2)s1 ZINC000823932402 613886335 /nfs/dbraw/zinc/88/63/35/613886335.db2.gz XAGNQVNIPOEYMX-UHFFFAOYSA-N -2 1 299.337 0.174 20 30 CCEDML C=CCS(=O)(=O)[N-]C(=O)c1ccc(-c2nn[n-]n2)s1 ZINC000823932402 613886336 /nfs/dbraw/zinc/88/63/36/613886336.db2.gz XAGNQVNIPOEYMX-UHFFFAOYSA-N -2 1 299.337 0.174 20 30 CCEDML Cc1cc([O-])c(C(=O)C=Cc2c[nH]c(C(=O)[O-])c2)c(=O)o1 ZINC000828136313 614968667 /nfs/dbraw/zinc/96/86/67/614968667.db2.gz UCVQXOJXQALDGY-QAVQXKDTSA-N -2 1 289.243 0.941 20 30 CCEDML C[C@@H]1C(N=NC2=NC(=O)C(=O)[N-]2)CC[C@@H](C(=O)[O-])C1(C)C ZINC000814890655 641080971 /nfs/dbraw/zinc/08/09/71/641080971.db2.gz ZUCKUESMERDTTJ-RQJHMYQMSA-N -2 1 294.311 0.101 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1cc(C)cc(C=O)c1[O-] ZINC001588417364 958170795 /nfs/dbraw/zinc/17/07/95/958170795.db2.gz KVJOSFINXRXZNA-UHFFFAOYSA-N -2 1 275.260 0.673 20 30 CCEDML C#CC[C@H](NC(=O)C(=O)c1ccc([O-])cc1)C(=O)[O-] ZINC001588393356 983397519 /nfs/dbraw/zinc/39/75/19/983397519.db2.gz AKPVBEZIEMCZDH-JTQLQIEISA-N -2 1 261.233 0.168 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H](CC2CC2)C(=O)[O-])o1 ZINC000287430088 353646406 /nfs/dbraw/zinc/64/64/06/353646406.db2.gz GSVDVAFCEXXPCZ-VIFPVBQESA-N -2 1 284.293 0.683 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H](C(=O)[O-])C2CCC2)o1 ZINC000558475686 291057440 /nfs/dbraw/zinc/05/74/40/291057440.db2.gz UTNQVZPDXVMIHW-JTQLQIEISA-N -2 1 284.293 0.683 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H]2C=C[C@@H](C(=O)[O-])C2)o1 ZINC000558473387 291057689 /nfs/dbraw/zinc/05/76/89/291057689.db2.gz PQPULWAFKOPCDK-SFYZADRCSA-N -2 1 282.277 0.459 20 30 CCEDML Cc1cc(C(=O)N[C@@H](C)CC#N)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000266794540 389366970 /nfs/dbraw/zinc/36/69/70/389366970.db2.gz BYXMRIBKMHEDQZ-ZETCQYMHSA-N -2 1 287.279 0.776 20 30 CCEDML CC[C@H](C#N)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000172638393 389491417 /nfs/dbraw/zinc/49/14/17/389491417.db2.gz RKOHAXJXBSXYTR-SSDOTTSWSA-N -2 1 287.279 0.364 20 30 CCEDML CC(C)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000262255271 131205542 /nfs/dbraw/zinc/20/55/42/131205542.db2.gz DYJLBONWTXMIKQ-SECBINFHSA-N -2 1 272.282 0.539 20 30 CCEDML O=C([O-])N[C@H]1CCCC1N=Nc1nc2[nH][n-]cc-2c(=O)n1 ZINC000834167628 605861042 /nfs/dbraw/zinc/86/10/42/605861042.db2.gz CZYJVJVAOUTIRG-LURJTMIESA-N -2 1 291.271 0.020 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@H]2[C@@H]3CCCC[C@@H]32)nc1-c1nn[n-]n1 ZINC000822815728 606197091 /nfs/dbraw/zinc/19/70/91/606197091.db2.gz ZBYLWYCOLUXUMU-QMSLJYSESA-N -2 1 298.310 0.836 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]C/C=C\C(=O)[O-])o1 ZINC000806639224 640794937 /nfs/dbraw/zinc/79/49/37/640794937.db2.gz PIIISFVDXBXHCR-UPHRSURJSA-N -2 1 256.239 0.070 20 30 CCEDML C=C[C@@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(=O)[O-] ZINC001180176566 843110737 /nfs/dbraw/zinc/11/07/37/843110737.db2.gz GUEVVUMVQICTGJ-BYPYZUCNSA-N -2 1 259.155 0.005 20 30 CCEDML N=C(c1nonc1N)N([O-])C(=O)c1ccc(F)c(F)c1[O-] ZINC001192784072 845907710 /nfs/dbraw/zinc/90/77/10/845907710.db2.gz GCWUTBCHVWUHDZ-UHFFFAOYSA-N -2 1 299.193 0.493 20 30 CCEDML COC(=O)c1ccc([O-])c([N-]S(=O)(=O)CC#N)c1 ZINC001192978716 845961018 /nfs/dbraw/zinc/96/10/18/845961018.db2.gz BQYYPWSBLWNQLY-UHFFFAOYSA-N -2 1 270.266 0.444 20 30 CCEDML C[C@H](C#N)S(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001193150654 846006623 /nfs/dbraw/zinc/00/66/23/846006623.db2.gz ZQOMBAJGBWCTLC-SSDOTTSWSA-N -2 1 251.267 0.918 20 30 CCEDML N#Cc1ccc(C(=O)NCCCC[P@@](=O)([O-])O)c([O-])c1 ZINC001195764214 846613433 /nfs/dbraw/zinc/61/34/33/846613433.db2.gz HWRIKHRSWJOYOC-UHFFFAOYSA-N -2 1 298.235 0.952 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1c(C)nc(C(C)C)[n-]c1=O ZINC000092477151 949144325 /nfs/dbraw/zinc/14/43/25/949144325.db2.gz FWZAQRHQCYLNAC-UHFFFAOYSA-N -2 1 291.307 0.362 20 30 CCEDML N#Cc1cc([O-])cc(C(=O)N2CCOC[C@@H]2C(=O)[O-])c1 ZINC001594617041 956245323 /nfs/dbraw/zinc/24/53/23/956245323.db2.gz BDSSTNGMBSCZRM-LLVKDONJSA-N -2 1 276.248 0.189 20 30 CCEDML C#CCN(CC(=O)[O-])S(=O)(=O)c1cc(OC)ccc1[O-] ZINC001588426705 958231983 /nfs/dbraw/zinc/23/19/83/958231983.db2.gz ZNCUHBBQOATMKU-UHFFFAOYSA-N -2 1 299.304 0.109 20 30 CCEDML C=C(C)C[C@@H]([N-]S(=O)(=O)c1ccns1)C(=O)[O-] ZINC001588555416 983634785 /nfs/dbraw/zinc/63/47/85/983634785.db2.gz IDGYANHRBAMCSP-SSDOTTSWSA-N -2 1 276.339 0.841 20 30 CCEDML C=CCOC[C@H](NC(=O)c1ccc(C#N)c([O-])c1)C(=O)[O-] ZINC001588859844 984408573 /nfs/dbraw/zinc/40/85/73/984408573.db2.gz YSWZIEYYHWWCLR-NSHDSACASA-N -2 1 290.275 0.649 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H](CC(F)F)C(=O)[O-])o1 ZINC000287133346 353628370 /nfs/dbraw/zinc/62/83/70/353628370.db2.gz HAEHMSVPNPXDBZ-LURJTMIESA-N -2 1 294.235 0.538 20 30 CCEDML COCc1nc(=NC(=O)c2cc([O-])cc(C#N)c2)s[n-]1 ZINC000589202232 359369438 /nfs/dbraw/zinc/36/94/38/359369438.db2.gz RTSZHBLPNKNYPK-UHFFFAOYSA-N -2 1 290.304 0.936 20 30 CCEDML Cc1cc(C(=O)NC[C@@H](C)C#N)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000525194595 390660854 /nfs/dbraw/zinc/66/08/54/390660854.db2.gz MHCCQFSOPYJAFP-LURJTMIESA-N -2 1 287.279 0.634 20 30 CCEDML CCN(CC#N)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000353838417 527884846 /nfs/dbraw/zinc/88/48/46/527884846.db2.gz CIDVEZKIUVTWCB-UHFFFAOYSA-N -2 1 287.279 0.730 20 30 CCEDML Cc1ccncc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000822379626 599314322 /nfs/dbraw/zinc/31/43/22/599314322.db2.gz ROPOGKCLJGEWGO-UHFFFAOYSA-N -2 1 295.266 0.417 20 30 CCEDML N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)c1cc(F)ccc1[O-] ZINC000833968125 605654934 /nfs/dbraw/zinc/65/49/34/605654934.db2.gz UMCLPCUOEVOQLT-VIFPVBQESA-N -2 1 293.254 0.859 20 30 CCEDML O=C([O-])CNN=Cc1cc(O)c([O-])c(Br)c1 ZINC000378766667 821594960 /nfs/dbraw/zinc/59/49/60/821594960.db2.gz YKOAKULZFTVMHX-UHFFFAOYSA-N -2 1 289.085 0.868 20 30 CCEDML C#CCN(CC(=O)[O-])C(=O)c1n[n-]c2ccccc2c1=O ZINC001602692060 971299966 /nfs/dbraw/zinc/29/99/66/971299966.db2.gz CSDUJJFFFJZDOQ-UHFFFAOYSA-N -2 1 285.259 0.495 20 30 CCEDML CC#CCN1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC001588478499 969884098 /nfs/dbraw/zinc/88/40/98/969884098.db2.gz CSTVUOVPUDSOKN-BDAKNGLRSA-N -2 1 292.257 0.606 20 30 CCEDML CC(C)(CS(=O)(=O)[N-]c1cnn(CC#N)c1)C(=O)[O-] ZINC001590812420 990645492 /nfs/dbraw/zinc/64/54/92/990645492.db2.gz SFDPSNJDKYEGAL-UHFFFAOYSA-N -2 1 286.313 0.259 20 30 CCEDML C[C@@H](CC[N-]S(=O)(=O)c1ccc(C#N)o1)CC(=O)[O-] ZINC000287657459 353660216 /nfs/dbraw/zinc/66/02/16/353660216.db2.gz VIFDXABMELXYQS-QMMMGPOBSA-N -2 1 286.309 0.930 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H](CCF)C(=O)[O-])o1 ZINC000594574041 360333194 /nfs/dbraw/zinc/33/31/94/360333194.db2.gz XNHUEIVJWMZZSD-ZETCQYMHSA-N -2 1 276.245 0.242 20 30 CCEDML C[C@H](CCC(=O)[O-])C[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000548768410 286066777 /nfs/dbraw/zinc/06/67/77/286066777.db2.gz AJOKXJIYSHIDSE-MRVPVSSYSA-N -2 1 286.309 0.930 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@H]2CCSC2)nc1-c1nn[n-]n1 ZINC000822815544 606816216 /nfs/dbraw/zinc/81/62/16/606816216.db2.gz SSCLMUOKCMMZCY-YFKPBYRVSA-N -2 1 290.312 0.153 20 30 CCEDML C[C@H]1C(N=NC2=NC(=O)C(=O)[N-]2)CC[C@H](C(=O)[O-])C1(C)C ZINC000814890653 641080480 /nfs/dbraw/zinc/08/04/80/641080480.db2.gz ZUCKUESMERDTTJ-NKWVEPMBSA-N -2 1 294.311 0.101 20 30 CCEDML C[C@H]1CC[C@@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1 ZINC000824911026 641853250 /nfs/dbraw/zinc/85/32/50/641853250.db2.gz ZXSSYHDAKQCCGH-NKWVEPMBSA-N -2 1 286.299 0.836 20 30 CCEDML C[C@H](C#N)S(=O)(=O)[N-]c1ccc(S(=O)(=O)[O-])cc1 ZINC001193151522 846006286 /nfs/dbraw/zinc/00/62/86/846006286.db2.gz RQIVBCSPRIXDDF-SSDOTTSWSA-N -2 1 290.322 0.587 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCC[C@H]2C(=O)[O-])o1 ZINC001574249990 960504914 /nfs/dbraw/zinc/50/49/14/960504914.db2.gz QCFWBBHSTHAYRI-BDAKNGLRSA-N -2 1 284.293 0.683 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-]CC2(C(=O)[O-])CC2)o1 ZINC001574250274 983203376 /nfs/dbraw/zinc/20/33/76/983203376.db2.gz WMBYLYODGDEFAW-UHFFFAOYSA-N -2 1 270.266 0.294 20 30 CCEDML N#Cc1ccc(S(=O)(=O)[N-][C@H](CC2CC2)C(=O)[O-])o1 ZINC000287430085 353646095 /nfs/dbraw/zinc/64/60/95/353646095.db2.gz GSVDVAFCEXXPCZ-SECBINFHSA-N -2 1 284.293 0.683 20 30 CCEDML CC(C)[C@H](C)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000735703204 581650673 /nfs/dbraw/zinc/65/06/73/581650673.db2.gz SSYHHXDJDHXUEK-LURJTMIESA-N -2 1 274.288 0.692 20 30 CCEDML O=C([O-])Cn1cc(/C=C\C(=O)c2cc(O)ccc2[O-])nn1 ZINC000759082601 581781658 /nfs/dbraw/zinc/78/16/58/581781658.db2.gz FPJVSTFZRFIQGU-IWQZZHSRSA-N -2 1 289.247 0.670 20 30 CCEDML Cc1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)no1 ZINC000737238464 581925615 /nfs/dbraw/zinc/92/56/15/581925615.db2.gz NNOXBBGJTNWUEK-UHFFFAOYSA-N -2 1 285.227 0.010 20 30 CCEDML N#C[C@H]1COCCN1C(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000833968098 605652954 /nfs/dbraw/zinc/65/29/54/605652954.db2.gz UIENTQHDQJSRDS-VIFPVBQESA-N -2 1 291.263 0.847 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@H]2C[C@@H]2C2CC2)nc1-c1nn[n-]n1 ZINC000822815694 606286484 /nfs/dbraw/zinc/28/64/84/606286484.db2.gz XMGOTPSJIBOZBB-RQJHMYQMSA-N -2 1 284.283 0.446 20 30 CCEDML COc1cc(/C=N/[O-])ccc1OC(=O)[C@H](O)CCC(=O)[O-] ZINC001233799605 806122321 /nfs/dbraw/zinc/12/23/21/806122321.db2.gz MDCBMIUUWNCATF-CULDGANSSA-N -2 1 297.263 0.634 20 30 CCEDML N#Cc1cc([O-])cc(OC(=O)[C@H](O)CCC(=O)[O-])c1 ZINC001234138557 806189200 /nfs/dbraw/zinc/18/92/00/806189200.db2.gz AOPZCVXPARKGED-SNVBAGLBSA-N -2 1 265.221 0.395 20 30 CCEDML N#Cc1[n-]c(=NCCOCC(=O)[O-])sc1Cl ZINC000602010778 362456179 /nfs/dbraw/zinc/45/61/79/362456179.db2.gz LANLATBTHXKESB-UHFFFAOYSA-N -2 1 261.690 0.603 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@@H]2CCCS2)nc1-c1nn[n-]n1 ZINC000822815661 599315486 /nfs/dbraw/zinc/31/54/86/599315486.db2.gz VXEGWGXMMPLLTI-LURJTMIESA-N -2 1 290.312 0.296 20 30 CCEDML C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1c[nH]nc1Cl ZINC000837292797 613490070 /nfs/dbraw/zinc/49/00/70/613490070.db2.gz RLXNNMQARDKWQV-ZCFIWIBFSA-N -2 1 293.732 0.761 20 30 CCEDML C=CCC[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000806636753 613590389 /nfs/dbraw/zinc/59/03/89/613590389.db2.gz UMZCQSLKOFUBBX-VIFPVBQESA-N -2 1 284.293 0.849 20 30 CCEDML COC(=O)CCCS(=O)(=O)[N-]c1ccc(C#N)cc1[O-] ZINC001201915031 847834144 /nfs/dbraw/zinc/83/41/44/847834144.db2.gz HPOKYBUHNMABTC-UHFFFAOYSA-N -2 1 298.320 0.959 20 30 CCEDML Cc1[nH]c(C=Nn2c(=O)cn[n-]c2=S)cc1C(=O)[O-] ZINC001321259324 911197263 /nfs/dbraw/zinc/19/72/63/911197263.db2.gz OLSGIIYQHRKVMR-UHFFFAOYSA-N -2 1 279.281 0.144 20 30 CCEDML C[C@@H](CS(=O)(=O)[N-]c1cccc(CC#N)n1)C(=O)[O-] ZINC001571019974 963339701 /nfs/dbraw/zinc/33/97/01/963339701.db2.gz PQYYZVHTQDSONH-QMMMGPOBSA-N -2 1 283.309 0.610 20 30 CCEDML C#CC[C@H]([N-]S(=O)(=O)c1ccc(C(F)F)o1)C(=O)[O-] ZINC001588423766 983454022 /nfs/dbraw/zinc/45/40/22/983454022.db2.gz OZSMZUMUKQLNJW-LURJTMIESA-N -2 1 293.247 0.972 20 30 CCEDML Cc1cc(C(=O)N[C@H](C)CC#N)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000266794539 389366812 /nfs/dbraw/zinc/36/68/12/389366812.db2.gz BYXMRIBKMHEDQZ-SSDOTTSWSA-N -2 1 287.279 0.776 20 30 CCEDML C=CCC[C@H](NS(=O)(=O)c1c(C)o[n-]c1=N)C(=O)[O-] ZINC000581606077 336111013 /nfs/dbraw/zinc/11/10/13/336111013.db2.gz PZZDZFHEUZQTTK-ZETCQYMHSA-N -2 1 289.313 0.093 20 30 CCEDML C=CCC[C@H]([N-]S(=O)(=O)c1c(C)onc1N)C(=O)[O-] ZINC000581606077 336111014 /nfs/dbraw/zinc/11/10/14/336111014.db2.gz PZZDZFHEUZQTTK-ZETCQYMHSA-N -2 1 289.313 0.093 20 30 CCEDML C[C@@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)c1ccco1 ZINC000819877471 599313115 /nfs/dbraw/zinc/31/31/15/599313115.db2.gz WHWQNRLJXJJNRK-ZCFIWIBFSA-N -2 1 298.266 0.797 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@@H]2C[C@H]2C2CC2)nc1-c1nn[n-]n1 ZINC000822815692 606286558 /nfs/dbraw/zinc/28/65/58/606286558.db2.gz XMGOTPSJIBOZBB-NKWVEPMBSA-N -2 1 284.283 0.446 20 30 CCEDML N=C(c1nonc1N)N([O-])C(=O)c1cccc([S-])c1 ZINC001186131555 844516029 /nfs/dbraw/zinc/51/60/29/844516029.db2.gz JWUVCGBCCQJSJZ-UHFFFAOYSA-N -2 1 279.281 0.797 20 30 CCEDML N#Cc1cc(C(=O)NCCOP(=O)([O-])[O-])ccc1O ZINC001193516077 846103218 /nfs/dbraw/zinc/10/32/18/846103218.db2.gz YSXMBEGYTFKWSQ-UHFFFAOYSA-N -2 1 286.180 0.103 20 30 CCEDML C=C(Cl)C[N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)[O-] ZINC001573344285 962915116 /nfs/dbraw/zinc/91/51/16/962915116.db2.gz RSZFLOBNJRTLSR-UHFFFAOYSA-N -2 1 279.705 0.447 20 30 CCEDML C=C(C)C[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)C(=O)[O-] ZINC001588547487 983620278 /nfs/dbraw/zinc/62/02/78/983620278.db2.gz CXWKBNYLBBEEDD-QMMMGPOBSA-N -2 1 295.251 0.845 20 30 CCEDML C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000287241014 353633914 /nfs/dbraw/zinc/63/39/14/353633914.db2.gz ORCSVYWIZBSDIP-SSDOTTSWSA-N -2 1 272.282 0.683 20 30 CCEDML C[C@@H]([C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-])C1CC1 ZINC000554530826 390430825 /nfs/dbraw/zinc/43/08/25/390430825.db2.gz LYLZOHUMGPAROB-HQJQHLMTSA-N -2 1 298.320 0.929 20 30 CCEDML C[C@H]([C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-])C1CC1 ZINC000554530825 390431016 /nfs/dbraw/zinc/43/10/16/390431016.db2.gz LYLZOHUMGPAROB-CPCISQLKSA-N -2 1 298.320 0.929 20 30 CCEDML N#C[C@@H]1COCCN1C(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000833968097 605653444 /nfs/dbraw/zinc/65/34/44/605653444.db2.gz UIENTQHDQJSRDS-SECBINFHSA-N -2 1 291.263 0.847 20 30 CCEDML N#Cc1cc(C(=O)NCCCC[P@@](=O)([O-])O)ccc1[O-] ZINC001193514834 846102907 /nfs/dbraw/zinc/10/29/07/846102907.db2.gz HWIRPZAFJWSCQS-UHFFFAOYSA-N -2 1 298.235 0.952 20 30 CCEDML N#Cc1cccc(C(=O)Nc2[n-]c(=O)nc3nc[nH]c32)c1[O-] ZINC001193658157 846139739 /nfs/dbraw/zinc/13/97/39/846139739.db2.gz VVSUTRGWNBCOIE-UHFFFAOYSA-N -2 1 296.246 0.888 20 30 CCEDML N#Cc1ccc(C(=O)N2CC[C@H](C(=O)[O-])C2)cc1[O-] ZINC001601093158 970931193 /nfs/dbraw/zinc/93/11/93/970931193.db2.gz WFRYDQSLVZLDKT-JTQLQIEISA-N -2 1 260.249 0.811 20 30 CCEDML C#CCN(CC)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000266841588 352725954 /nfs/dbraw/zinc/72/59/54/352725954.db2.gz MUUFHKONEDXUCJ-UHFFFAOYSA-N -2 1 286.291 0.840 20 30 CCEDML CC(C)[C@@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000287199399 353631318 /nfs/dbraw/zinc/63/13/18/353631318.db2.gz LQEGOCRSAKMZES-SECBINFHSA-N -2 1 286.309 0.786 20 30 CCEDML O=C([O-])c1ccc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)cc1 ZINC000731154820 581755401 /nfs/dbraw/zinc/75/54/01/581755401.db2.gz FSQMWCHXRXTUKW-UHFFFAOYSA-N -2 1 298.262 0.576 20 30 CCEDML N#Cc1[n-]c(NC(=O)[C@@H]2CC23CCCC3)nc1-c1nn[n-]n1 ZINC000822814185 606158870 /nfs/dbraw/zinc/15/88/70/606158870.db2.gz BXWXBJOCBKMZGY-ZETCQYMHSA-N -2 1 298.310 0.980 20 30 CCEDML O=C([O-])Cn1cc(/C=C2/Cc3cc([O-])ccc3C2=O)nn1 ZINC000187222328 640209071 /nfs/dbraw/zinc/20/90/71/640209071.db2.gz VLYSWIMIHTWCDU-WTKPLQERSA-N -2 1 285.259 0.891 20 30 CCEDML N=C(c1nonc1N)N([O-])C(=O)CCC(=O)C1=CC=C[CH]1 ZINC001184241110 844185937 /nfs/dbraw/zinc/18/59/37/844185937.db2.gz KTCIXZJRCWARRX-UHFFFAOYSA-N -2 1 290.259 0.245 20 30 CCEDML Cn1ccnc1S(=O)(=O)[N-]c1ccc([O-])c(C#N)c1 ZINC001193598534 846136626 /nfs/dbraw/zinc/13/66/26/846136626.db2.gz QRJMORFXKQSQEA-UHFFFAOYSA-N -2 1 278.293 0.798 20 30 CCEDML