smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCCN(CCC#N)Cc1cc(F)c(F)cc1[O-] ZINC001142527210 806620815 /nfs/dbraw/zinc/62/08/15/806620815.db2.gz OLNKEXUVTRQIOX-UHFFFAOYSA-N -1 1 265.263 2.300 20 30 CEEDMM C[C@H](C#N)S(=O)(=O)[N-]c1ccc(F)c(C(F)(F)F)c1 ZINC000088476430 802337130 /nfs/dbraw/zinc/33/71/30/802337130.db2.gz CKOAAIPWVDMPLB-ZCFIWIBFSA-N -1 1 296.245 2.498 20 30 CEEDMM C#CCNC(=O)c1ccccc1NC(=O)c1ccccc1[O-] ZINC000126233661 804815058 /nfs/dbraw/zinc/81/50/58/804815058.db2.gz AOCNWCIDCIYGJI-UHFFFAOYSA-N -1 1 294.310 2.008 20 30 CEEDMM C#C[C@H]([N-]S(=O)(=O)c1cc(F)ccc1F)C(C)(C)C ZINC000702236965 809524631 /nfs/dbraw/zinc/52/46/31/809524631.db2.gz UPTVDLDOOCKUSF-LBPRGKRZSA-N -1 1 287.331 2.291 20 30 CEEDMM CS[C@H]1CC[C@@H](NC(=O)c2cc([O-])cc(C#N)c2)C1 ZINC000809697830 812732836 /nfs/dbraw/zinc/73/28/36/812732836.db2.gz PFWKCERZJFZLAO-YPMHNXCESA-N -1 1 276.361 2.278 20 30 CEEDMM CC(=NNC(=S)NC(C)C)c1ccc(F)cc1[O-] ZINC001115967986 814762300 /nfs/dbraw/zinc/76/23/00/814762300.db2.gz LLWAYIVYGBRFIE-UHFFFAOYSA-N -1 1 269.345 2.128 20 30 CEEDMM N#C[C@@H]1C[C@H](F)CN1Cc1ccc(Cl)cc1[O-] ZINC001140464310 816259508 /nfs/dbraw/zinc/25/95/08/816259508.db2.gz KPDQLINRVMGAAA-QWRGUYRKSA-N -1 1 254.692 2.482 20 30 CEEDMM Cc1cncc(CCC(=O)N([O-])C(=N)c2ccccc2N)c1 ZINC001176071993 816333764 /nfs/dbraw/zinc/33/37/64/816333764.db2.gz VNNFLZQRGSOAII-UHFFFAOYSA-N -1 1 298.346 2.148 20 30 CEEDMM C[C@@]1(C#N)CCN(Cc2cc(F)c(F)cc2[O-])C1 ZINC001142531406 816682696 /nfs/dbraw/zinc/68/26/96/816682696.db2.gz WOAZYOFBJYYXNC-ZDUSSCGKSA-N -1 1 252.264 2.406 20 30 CEEDMM N#Cc1ccc(C(=O)NC2CC(Cl)(Cl)C2)cc1[O-] ZINC001178879235 816807065 /nfs/dbraw/zinc/80/70/65/816807065.db2.gz XKJZYKACFODSMQ-UHFFFAOYSA-N -1 1 285.130 2.330 20 30 CEEDMM CC(=O)Nc1ccc([O-])c(C(=O)Nc2cccc(C#N)c2)c1 ZINC000121657019 365599789 /nfs/dbraw/zinc/59/97/89/365599789.db2.gz BCMPKYNFUHWMEF-UHFFFAOYSA-N -1 1 295.298 2.475 20 30 CEEDMM CN(C(=O)c1cc(F)ccc1[O-])[C@@H]1CCC[C@H]1C#N ZINC000601813330 346906200 /nfs/dbraw/zinc/90/62/00/346906200.db2.gz MYFXURCVVUMHSZ-JOYOIKCWSA-N -1 1 262.284 2.296 20 30 CEEDMM CC(C)c1cc([N-]S(=O)(=O)c2cccc(C#N)c2)[nH]n1 ZINC000126155430 365700475 /nfs/dbraw/zinc/70/04/75/365700475.db2.gz WCIJDGZVPXHDBE-UHFFFAOYSA-N -1 1 290.348 2.206 20 30 CEEDMM CCC[C@H](C#N)[N-]S(=O)(=O)c1ccc(C(F)F)o1 ZINC000601963963 346944406 /nfs/dbraw/zinc/94/44/06/346944406.db2.gz VUUKHMBKZQKJQW-SSDOTTSWSA-N -1 1 278.280 2.188 20 30 CEEDMM CC(C)(C)[C@@H](C#N)[N-]S(=O)(=O)c1ccc(C(F)F)o1 ZINC000601961800 346944676 /nfs/dbraw/zinc/94/46/76/346944676.db2.gz GXEHYFZCUCQRCS-MRVPVSSYSA-N -1 1 292.307 2.434 20 30 CEEDMM CCCc1cc(=O)[n-]c(SCc2ccnc(C#N)c2)n1 ZINC000068768693 343772539 /nfs/dbraw/zinc/77/25/39/343772539.db2.gz AQIJXAUHCJGUHY-UHFFFAOYSA-N -1 1 286.360 2.281 20 30 CEEDMM C[C@H](CC#N)NC(=O)c1ccc(Br)cc1[O-] ZINC000050391231 362416940 /nfs/dbraw/zinc/41/69/40/362416940.db2.gz JVXGPCHVZPNTEH-SSDOTTSWSA-N -1 1 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CC(C)(C)O[C@H]1C[C@H](NC(=O)c2cc([O-])cc(C#N)c2)C1 ZINC000594401876 345622026 /nfs/dbraw/zinc/62/20/26/345622026.db2.gz OTTVWCRTIGTRBT-MQMHXKEQSA-N -1 1 288.347 2.340 20 30 CEEDMM N#Cc1[n-]c(=N[C@@H]2CCO[C@@H](C3CC3)C2)sc1Cl ZINC000596217775 345972386 /nfs/dbraw/zinc/97/23/86/345972386.db2.gz DYPQKFVEMIVXCA-PSASIEDQSA-N -1 1 283.784 2.460 20 30 CEEDMM C[C@H](CCCCO)N=c1[n-]c(C#N)c(Cl)s1 ZINC000596249543 345980550 /nfs/dbraw/zinc/98/05/50/345980550.db2.gz IQQVEKVJUPLQCS-SSDOTTSWSA-N -1 1 259.762 2.053 20 30 CEEDMM CC[C@@H]1C[C@@H](N=c2[n-]c(C#N)c(Cl)s2)CCO1 ZINC000596278253 345989574 /nfs/dbraw/zinc/98/95/74/345989574.db2.gz NVXZQCLZDMWWMO-JGVFFNPUSA-N -1 1 271.773 2.460 20 30 CEEDMM N#CCN(C(=O)c1ncc2ccccc2c1[O-])C1CC1 ZINC000596916669 346105715 /nfs/dbraw/zinc/10/57/15/346105715.db2.gz PRDKLTHHVMQDRV-UHFFFAOYSA-N -1 1 267.288 2.069 20 30 CEEDMM Cc1[n-][nH]c(=O)c1NC(=O)C[C@@H](CC#N)c1ccccc1 ZINC000597694877 346216841 /nfs/dbraw/zinc/21/68/41/346216841.db2.gz YIQMDICEDXYKGP-GFCCVEGCSA-N 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ZINC000188782722 369408171 /nfs/dbraw/zinc/40/81/71/369408171.db2.gz MSEQHYPMJHKHJD-SNVBAGLBSA-N -1 1 298.298 2.248 20 30 CEEDMM Cc1cc(S(=O)(=O)[N-]c2ccncc2)ccc1C#N ZINC000235902657 370580574 /nfs/dbraw/zinc/58/05/74/370580574.db2.gz HBNNBHDWRNDDBW-UHFFFAOYSA-N -1 1 273.317 2.063 20 30 CEEDMM N#Cc1c[nH]c(C(=O)Nc2ccc(-c3cc(=O)[nH][n-]3)cc2)c1 ZINC000359066843 371324137 /nfs/dbraw/zinc/32/41/37/371324137.db2.gz DQSKAMKGNLTVAU-UHFFFAOYSA-N -1 1 293.286 2.234 20 30 CEEDMM C=C(C)C(C)(C)C(=O)NCc1cc(=O)[n-]c(SC)n1 ZINC000640654977 372096998 /nfs/dbraw/zinc/09/69/98/372096998.db2.gz GTOIGFPMKRPWPP-UHFFFAOYSA-N -1 1 281.381 2.123 20 30 CEEDMM CCC[C@H](CC)[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000344388618 217178023 /nfs/dbraw/zinc/17/80/23/217178023.db2.gz VCBNEBHXXQXXGJ-VIFPVBQESA-N -1 1 256.327 2.008 20 30 CEEDMM CO[C@]1(C)CCCN(C(=O)c2ccc(C#N)c([O-])c2)CC1 ZINC000408323750 375453413 /nfs/dbraw/zinc/45/34/13/375453413.db2.gz BZLNTJHUUMUUQJ-MRXNPFEDSA-N -1 1 288.347 2.295 20 30 CEEDMM N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CCC[C@@H]2C2CC2)o1 ZINC000416581731 376099419 /nfs/dbraw/zinc/09/94/19/376099419.db2.gz KNNZCFFQEYCFSD-WCQYABFASA-N -1 1 294.376 2.256 20 30 CEEDMM N#Cc1ccc(C(=O)N2CCCc3occc3C2)cc1[O-] ZINC000558576566 376619508 /nfs/dbraw/zinc/61/95/08/376619508.db2.gz JAWNMDWDKUGARY-UHFFFAOYSA-N -1 1 282.299 2.445 20 30 CEEDMM C[C@@H](Cc1ccsc1)[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000561495470 376813915 /nfs/dbraw/zinc/81/39/15/376813915.db2.gz FJOGKKWDNWCBFZ-VIFPVBQESA-N -1 1 296.373 2.122 20 30 CEEDMM C=CCCCS(=O)(=O)[N-]c1cc([C@H]2CCCOC2)[nH]n1 ZINC000291905343 377216978 /nfs/dbraw/zinc/21/69/78/377216978.db2.gz RDOQKPDJXCEJOS-NSHDSACASA-N -1 1 299.396 2.012 20 30 CEEDMM Cc1cc(C(C#N)=C([O-])c2ncccc2C)nc(C)n1 ZINC000429348515 377515200 /nfs/dbraw/zinc/51/52/00/377515200.db2.gz WVYLUMJOBKZVMB-LBPRGKRZSA-N -1 1 266.304 2.287 20 30 CEEDMM CC(C)c1csc(C(C#N)=C([O-])c2cncn2C)n1 ZINC000436700209 377826257 /nfs/dbraw/zinc/82/62/57/377826257.db2.gz YVKVHMLSZJZEBN-VIFPVBQESA-N -1 1 274.349 2.490 20 30 CEEDMM N#CC[C@@H]1CC[C@H](N=c2nc(C(F)(F)F)[n-]s2)C1 ZINC000450671497 378526591 /nfs/dbraw/zinc/52/65/91/378526591.db2.gz HVNVXKWLWVDKPU-BQBZGAKWSA-N -1 1 276.287 2.473 20 30 CEEDMM N#Cc1ccc(S(=O)(=O)[N-]Cc2ccccc2Cl)o1 ZINC000334425614 380393771 /nfs/dbraw/zinc/39/37/71/380393771.db2.gz XQPRPEBGNOEQPX-UHFFFAOYSA-N -1 1 296.735 2.283 20 30 CEEDMM N#Cc1cc(C(=O)Nc2c([O-])cccc2Cl)c[nH]1 ZINC000552432597 380706440 /nfs/dbraw/zinc/70/64/40/380706440.db2.gz RUXUBKLCYQVXNK-UHFFFAOYSA-N -1 1 261.668 2.498 20 30 CEEDMM CC[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2ccc(C#N)o2)C1 ZINC000288245674 197035148 /nfs/dbraw/zinc/03/51/48/197035148.db2.gz SQSQPRPBWYGUKB-GHMZBOCLSA-N -1 1 282.365 2.398 20 30 CEEDMM CSc1n[nH]c(NC(=O)[C@H]2CCCSC2)n1 ZINC000329508204 394568620 /nfs/dbraw/zinc/56/86/20/394568620.db2.gz JFOUSPIOOUHERB-LURJTMIESA-N -1 1 258.372 2.258 20 30 CEEDMM C=C[C@](C)(CC)C(=O)Nc1cc(-c2nccn2C)n[nH]1 ZINC000135134522 394963809 /nfs/dbraw/zinc/96/38/09/394963809.db2.gz YSWGJEBUFFWMFD-CQSZACIVSA-N -1 1 273.340 2.351 20 30 CEEDMM CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(CC#N)cc1Cl ZINC000416950335 395095906 /nfs/dbraw/zinc/09/59/06/395095906.db2.gz FCIRTYRPQDSNAV-JTQLQIEISA-N -1 1 297.767 2.450 20 30 CEEDMM O=C(NCC#Cc1cccc(F)c1)c1ccc([O-])cc1F ZINC000436655362 395139571 /nfs/dbraw/zinc/13/95/71/395139571.db2.gz LICHRLABTKTHDA-UHFFFAOYSA-N -1 1 287.265 2.452 20 30 CEEDMM C=CC[C@@H](C)[N-]S(=O)(=O)c1ccc(Br)o1 ZINC000352861039 395273039 /nfs/dbraw/zinc/27/30/39/395273039.db2.gz FCLQIBWPZXVKHV-SSDOTTSWSA-N -1 1 294.170 2.285 20 30 CEEDMM CO[C@@H](C)CN(C(=O)c1ccc(C#N)c([O-])c1)C(C)C ZINC000442681562 395391113 /nfs/dbraw/zinc/39/11/13/395391113.db2.gz SBKBPQRSQXWWBX-NSHDSACASA-N -1 1 276.336 2.149 20 30 CEEDMM COC[C@H]1CCCN(C(=O)c2ccc(C#N)c([O-])c2)CC1 ZINC000457080094 395634534 /nfs/dbraw/zinc/63/45/34/395634534.db2.gz KSZCWGGTAVLSMP-LBPRGKRZSA-N -1 1 288.347 2.153 20 30 CEEDMM C#C[C@@H](CC)[N-]S(=O)(=O)c1cc2ccccc2o1 ZINC000491728073 395670528 /nfs/dbraw/zinc/67/05/28/395670528.db2.gz HCKVMSVPPHIIFJ-NSHDSACASA-N -1 1 263.318 2.123 20 30 CEEDMM COc1cc([C@@H](C)NC(=O)c2ccc(C#N)c([O-])c2)ccn1 ZINC000360561253 155327102 /nfs/dbraw/zinc/32/71/02/155327102.db2.gz OBADXZLVTJEZSZ-SNVBAGLBSA-N -1 1 297.314 2.158 20 30 CEEDMM CCC(=O)[C@H]1CCCCN1C(=O)c1ccc(C#N)c([O-])c1 ZINC000188835951 153070825 /nfs/dbraw/zinc/07/08/25/153070825.db2.gz ZJERIPSYPJCAGL-CYBMUJFWSA-N -1 1 286.331 2.238 20 30 CEEDMM N#Cc1ccc(S(=O)(=O)[N-]CCCC(F)(F)F)s1 ZINC000230343894 153390247 /nfs/dbraw/zinc/39/02/47/153390247.db2.gz XGOXTEAEEJFAFN-UHFFFAOYSA-N -1 1 298.311 2.241 20 30 CEEDMM C=CCCn1cc(CSc2nc(C)c(C)c(=O)[n-]2)nn1 ZINC000655498365 415307927 /nfs/dbraw/zinc/30/79/27/415307927.db2.gz QLMDLGLWFRQQRL-UHFFFAOYSA-N -1 1 291.380 2.259 20 30 CEEDMM N#Cc1cc(F)ccc1CN1CCCC[C@H]1C(=O)[O-] ZINC000071263810 176096979 /nfs/dbraw/zinc/09/69/79/176096979.db2.gz AQZAVJIRNREXGD-ZDUSSCGKSA-N -1 1 262.284 2.136 20 30 CEEDMM Cc1ccc(F)c(-c2cc(=NC(=O)[C@@]3(C#N)C[C@@H]3C)[nH][n-]2)c1 ZINC000334809329 225305393 /nfs/dbraw/zinc/30/53/93/225305393.db2.gz GEILDRKJSQSRQU-MGPLVRAMSA-N -1 1 298.321 2.434 20 30 CEEDMM Cc1nc(C(C)(C)C)[n-]c(=O)c1C(=O)NCCCC#N ZINC000330808365 264044141 /nfs/dbraw/zinc/04/41/41/264044141.db2.gz IMSWSPOOMTZBLW-UHFFFAOYSA-N -1 1 276.340 2.397 20 30 CEEDMM O=C(N[C@@H](CCO)C1CCOCC1)c1ccc([O-])cc1F ZINC000331245262 264178715 /nfs/dbraw/zinc/17/87/15/264178715.db2.gz TWCDKPCZIWPCIK-AWEZNQCLSA-N -1 1 297.326 2.014 20 30 CEEDMM C[C@]1(CNC(=O)C(=O)c2ccc([O-])cc2)CCCO1 ZINC000331253054 264181735 /nfs/dbraw/zinc/18/17/35/264181735.db2.gz RBGPHRDVOCROCK-CQSZACIVSA-N -1 1 263.293 2.101 20 30 CEEDMM C[C@H]1CCC[C@@](C#N)(NC(=O)c2ccc(C#N)c([O-])c2)C1 ZINC000188664904 264238802 /nfs/dbraw/zinc/23/88/02/264238802.db2.gz DJTWVHUZNORQKY-MEDUHNTESA-N -1 1 283.331 2.466 20 30 CEEDMM CC[C@@H]([N-]S(=O)(=O)Cc1ccc(C#N)cc1)C(F)F ZINC000451085864 267195573 /nfs/dbraw/zinc/19/55/73/267195573.db2.gz RYGYLUAPOJYSMI-LLVKDONJSA-N -1 1 288.319 2.021 20 30 CEEDMM Cc1nc(C)c(CNC(=O)c2ccc(C#N)c([O-])c2)s1 ZINC000442649021 268074857 /nfs/dbraw/zinc/07/48/57/268074857.db2.gz JZRGVMHPEYSKBN-UHFFFAOYSA-N -1 1 287.344 2.267 20 30 CEEDMM N#Cc1ccc(C(=O)NC[C@@H]2CC[C@@H]3C[C@@H]3C2)cc1[O-] ZINC000529577150 268200058 /nfs/dbraw/zinc/20/00/58/268200058.db2.gz JNQITRZXEAPJBN-GYSYKLTISA-N -1 1 270.332 2.430 20 30 CEEDMM C=C[C@H]1CCCCN1C(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000336084413 276924202 /nfs/dbraw/zinc/92/42/02/276924202.db2.gz RTCBOEFSQLHWHK-NSHDSACASA-N -1 1 283.331 2.104 20 30 CEEDMM C=C[C@@H]1OCC[C@H]1C(=O)Nc1ccc(F)cc1[O-] ZINC000568714816 327010816 /nfs/dbraw/zinc/01/08/16/327010816.db2.gz AGUQGDOAQCITHE-SKDRFNHKSA-N -1 1 251.257 2.061 20 30 CEEDMM CCC1(NC(=O)c2cncc([O-])c2)CCOCC1 ZINC000330480104 327353814 /nfs/dbraw/zinc/35/38/14/327353814.db2.gz MWGIVNUENYRKSE-UHFFFAOYSA-N -1 1 250.298 2.051 20 30 CEEDMM C=C(Cl)C[NH2+]Cc1ccc([N+](=O)[O-])c(OC)c1[O-] ZINC000278547071 330117522 /nfs/dbraw/zinc/11/75/22/330117522.db2.gz YKWLNVYRAJPSMM-UHFFFAOYSA-N -1 1 272.688 2.151 20 30 CEEDMM C=CCCS(=O)(=O)[N-]c1cccc2c1OCC[C@@H]2OC ZINC000447788315 330876707 /nfs/dbraw/zinc/87/67/07/330876707.db2.gz UMCUQPPCOONRJU-ZDUSSCGKSA-N -1 1 297.376 2.474 20 30 CEEDMM Cc1ccc2c([O-])c(C(=O)N(C)CC(C)(C)C#N)cnc2n1 ZINC000452150354 331056163 /nfs/dbraw/zinc/05/61/63/331056163.db2.gz XAZHOBLGFQCFQL-UHFFFAOYSA-N -1 1 298.346 2.266 20 30 CEEDMM Cc1ccc2c(n1)[n-]cc(C(=O)N(C)CC(C)(C)C#N)c2=O ZINC000452150354 331056164 /nfs/dbraw/zinc/05/61/64/331056164.db2.gz XAZHOBLGFQCFQL-UHFFFAOYSA-N -1 1 298.346 2.266 20 30 CEEDMM C#C[C@H](NC(=O)c1cc(Cl)c([O-])c(OC)c1)C(C)C ZINC000490996065 332137321 /nfs/dbraw/zinc/13/73/21/332137321.db2.gz MOYTXXLIBPXEMC-NSHDSACASA-N -1 1 281.739 2.442 20 30 CEEDMM C#C[C@@H](CC)[N-]S(=O)(=O)c1sccc1Cl ZINC000491326602 332190627 /nfs/dbraw/zinc/19/06/27/332190627.db2.gz OLGZXKSDBLTCMG-ZETCQYMHSA-N -1 1 263.771 2.092 20 30 CEEDMM C#Cc1cccc([N-]S(=O)(=O)c2cccc(OC)c2)c1 ZINC000727353234 574450709 /nfs/dbraw/zinc/45/07/09/574450709.db2.gz PURUHSWGLGMEIK-UHFFFAOYSA-N -1 1 287.340 2.477 20 30 CEEDMM CC(C)[C@](C)(CNC(=O)[O-])NCc1ccc(F)cc1C#N ZINC000738770676 574655910 /nfs/dbraw/zinc/65/59/10/574655910.db2.gz IODROAJLYRMHCK-HNNXBMFYSA-N -1 1 293.342 2.469 20 30 CEEDMM Cc1cc(=O)[n-]c(NN=C2CCc3cc(F)ccc32)n1 ZINC000734296630 574707009 /nfs/dbraw/zinc/70/70/09/574707009.db2.gz SHLXBRRPWJHUGZ-UHFFFAOYSA-N -1 1 272.283 2.392 20 30 CEEDMM C=CC[C@H](NC(=O)c1cncc([O-])c1)c1ccncc1 ZINC000734555218 574720331 /nfs/dbraw/zinc/72/03/31/574720331.db2.gz NGJAPRJRDJFVDN-AWEZNQCLSA-N -1 1 269.304 2.229 20 30 CEEDMM C=CCCCCCN(C)c1cccc(-c2nnn[n-]2)n1 ZINC000735407979 574757303 /nfs/dbraw/zinc/75/73/03/574757303.db2.gz CQJQMGWCSYYIRZ-UHFFFAOYSA-N -1 1 272.356 2.444 20 30 CEEDMM C=CCCCCCN(C)c1cccc(-c2nn[n-]n2)n1 ZINC000735407979 574757305 /nfs/dbraw/zinc/75/73/05/574757305.db2.gz CQJQMGWCSYYIRZ-UHFFFAOYSA-N -1 1 272.356 2.444 20 30 CEEDMM CC(C)N(CCC#N)C[C@@H]1CCCN(C(=O)[O-])C1 ZINC000738839210 574798152 /nfs/dbraw/zinc/79/81/52/574798152.db2.gz ZDZXQUJCZBBEDD-LBPRGKRZSA-N -1 1 253.346 2.000 20 30 CEEDMM CC(N=Nc1nc2[nH][n-]cc-2c(=O)n1)[C@@H](C)c1ccccc1 ZINC000746372120 575155179 /nfs/dbraw/zinc/15/51/79/575155179.db2.gz KICOVQSDAIZQHF-SECBINFHSA-N -1 1 296.334 2.024 20 30 CEEDMM Cc1oc(-n2cccc2)c(C#N)c1C(=O)[N-]c1cnoc1 ZINC000749556038 575225150 /nfs/dbraw/zinc/22/51/50/575225150.db2.gz JLIWGEHQTBPBON-UHFFFAOYSA-N -1 1 282.259 2.491 20 30 CEEDMM C#CCOc1ccccc1CNC(=O)c1cc(F)ccc1[O-] ZINC000751068075 575282797 /nfs/dbraw/zinc/28/27/97/575282797.db2.gz HVJFGMLVVOTYSA-UHFFFAOYSA-N -1 1 299.301 2.473 20 30 CEEDMM N#Cc1ccc(F)c(CN2CCC[C@@H](CC(=O)[O-])C2)c1 ZINC000054299746 597083491 /nfs/dbraw/zinc/08/34/91/597083491.db2.gz SWVOABDOSZRGBD-LBPRGKRZSA-N -1 1 276.311 2.384 20 30 CEEDMM C[C@H]1CN(Cc2ccc(C#N)cc2F)CC[C@@H]1NC(=O)[O-] ZINC000739184018 602786077 /nfs/dbraw/zinc/78/60/77/602786077.db2.gz IVFWCMLQZRBKRW-HZMBPMFUSA-N -1 1 291.326 2.175 20 30 CEEDMM CC1(C#N)CCN(CCOc2ccccc2C(=O)[O-])CC1 ZINC000833550733 605221865 /nfs/dbraw/zinc/22/18/65/605221865.db2.gz CXMYCKKTLHZPFB-UHFFFAOYSA-N -1 1 288.347 2.389 20 30 CEEDMM N#Cc1cccc(CN2CCC(CNC(=O)[O-])CC2)c1F ZINC000833978206 605561428 /nfs/dbraw/zinc/56/14/28/605561428.db2.gz FSPKGLHVJZJYMM-UHFFFAOYSA-N -1 1 291.326 2.177 20 30 CEEDMM CN(CC#Cc1cccc(Cl)c1)CCCNC(=O)[O-] ZINC000833870609 605661354 /nfs/dbraw/zinc/66/13/54/605661354.db2.gz RWONDQDFLXREAB-UHFFFAOYSA-N -1 1 280.755 2.281 20 30 CEEDMM C[C@H]1C[C@@H](CNC(=O)[O-])CN1CC#Cc1ccc(F)cc1 ZINC000833828793 605883648 /nfs/dbraw/zinc/88/36/48/605883648.db2.gz FODUBUCJNBOICX-JSGCOSHPSA-N -1 1 290.338 2.155 20 30 CEEDMM O=C(C=Cc1cncs1)c1ccc(-c2nnn[n-]2)s1 ZINC000826403032 608094033 /nfs/dbraw/zinc/09/40/33/608094033.db2.gz IEZZOPXTQKOLBB-UPHRSURJSA-N -1 1 289.345 2.281 20 30 CEEDMM O=C(C=Cc1cncs1)c1ccc(-c2nn[n-]n2)s1 ZINC000826403032 608094034 /nfs/dbraw/zinc/09/40/34/608094034.db2.gz IEZZOPXTQKOLBB-UPHRSURJSA-N -1 1 289.345 2.281 20 30 CEEDMM O=C(C=Cc1cncs1)c1ccc(-c2nnn[n-]2)s1 ZINC000826403031 608094130 /nfs/dbraw/zinc/09/41/30/608094130.db2.gz IEZZOPXTQKOLBB-OWOJBTEDSA-N -1 1 289.345 2.281 20 30 CEEDMM O=C(C=Cc1cncs1)c1ccc(-c2nn[n-]n2)s1 ZINC000826403031 608094131 /nfs/dbraw/zinc/09/41/31/608094131.db2.gz IEZZOPXTQKOLBB-OWOJBTEDSA-N -1 1 289.345 2.281 20 30 CEEDMM CCC(CC)NN=C(C)c1ccc(-c2nn[n-]n2)s1 ZINC000825106521 608094777 /nfs/dbraw/zinc/09/47/77/608094777.db2.gz FMFAKAMVHNXMIX-UHFFFAOYSA-N -1 1 278.385 2.430 20 30 CEEDMM Cc1ccc(F)c(C=CC(=O)c2c([O-])cc(C)oc2=O)c1 ZINC000255052787 622909150 /nfs/dbraw/zinc/90/91/50/622909150.db2.gz RCNIDKIRHSSCFS-VOKGJARPSA-N -1 1 288.274 2.362 20 30 CEEDMM C=CC[C@@H](NC(=O)C(=O)c1ccc([O-])cc1)c1ccncc1 ZINC000806864620 623294633 /nfs/dbraw/zinc/29/46/33/623294633.db2.gz GKLSWEYFHOUMIR-OAHLLOKOSA-N -1 1 296.326 2.404 20 30 CEEDMM Cc1nn(C)cc1C(=O)/C=C\c1ccc([O-])c(F)c1 ZINC000255443738 624270313 /nfs/dbraw/zinc/27/03/13/624270313.db2.gz YLILDUDGYQGFOU-HYXAFXHYSA-N -1 1 260.268 2.469 20 30 CEEDMM CC[C@H](NCc1ncccn1)c1cccc(C#N)c1[O-] ZINC000926711572 625798655 /nfs/dbraw/zinc/79/86/55/625798655.db2.gz WZDGKGFNICOKHC-ZDUSSCGKSA-N -1 1 268.320 2.295 20 30 CEEDMM COCc1nc(N[C@H](C)c2cccc(C#N)c2)cc(=O)[n-]1 ZINC000892742007 627742165 /nfs/dbraw/zinc/74/21/65/627742165.db2.gz SVEMBWFRGMLRBT-SNVBAGLBSA-N -1 1 284.319 2.373 20 30 CEEDMM COc1cnc(C=Cc2ccc(C#N)cc2)[n-]c1=O ZINC000821007123 634600617 /nfs/dbraw/zinc/60/06/17/634600617.db2.gz DANRJOIIDUYPDQ-SREVYHEPSA-N -1 1 253.261 2.233 20 30 CEEDMM C=CCCOCCNCc1cc(C(=O)[O-])c(CC)o1 ZINC000902353671 634610099 /nfs/dbraw/zinc/61/00/99/634610099.db2.gz AOMFOQWPCHMWHK-UHFFFAOYSA-N -1 1 267.325 2.223 20 30 CEEDMM O=[N+]([O-])c1ccc(CN=Nc2cccc(F)n2)cc1[O-] ZINC000795006823 629402320 /nfs/dbraw/zinc/40/23/20/629402320.db2.gz LUEPHJSFRQAPPU-UHFFFAOYSA-N -1 1 276.227 2.281 20 30 CEEDMM C#CCOc1cccc(OC(=O)c2ccc(C(=O)OC)[n-]2)c1 ZINC000796862043 630045057 /nfs/dbraw/zinc/04/50/57/630045057.db2.gz VBKHRTNJGNBTFD-UHFFFAOYSA-N -1 1 299.282 2.033 20 30 CEEDMM C#CC[C@@H](Cc1ccccc1)NC(=O)c1cncc([O-])c1 ZINC000804457102 631687586 /nfs/dbraw/zinc/68/75/86/631687586.db2.gz OYCYEAZGKVEDRO-HNNXBMFYSA-N -1 1 280.327 2.152 20 30 CEEDMM CC(=NN[C@H]1CCSC1)c1ccc(F)cc1[O-] ZINC000807999123 631902306 /nfs/dbraw/zinc/90/23/06/631902306.db2.gz GCCZIQIRJMVXBF-JTQLQIEISA-N -1 1 254.330 2.350 20 30 CEEDMM Cc1csc([N-]C(=O)c2cnsn2)c1C#N ZINC000809004175 632034164 /nfs/dbraw/zinc/03/41/64/632034164.db2.gz LUSDLZPZYICZAZ-UHFFFAOYSA-N -1 1 250.308 2.032 20 30 CEEDMM CSCC[C@H](C)NC(=O)c1cc([O-])cc(C#N)c1 ZINC000809686864 632126877 /nfs/dbraw/zinc/12/68/77/632126877.db2.gz NRMWMCHNDVNDJI-VIFPVBQESA-N -1 1 264.350 2.135 20 30 CEEDMM Cc1noc(C)c1CCCNC(=O)c1cc([O-])cc(C#N)c1 ZINC000809712103 632130918 /nfs/dbraw/zinc/13/09/18/632130918.db2.gz BRGSRKLXTIOJGG-UHFFFAOYSA-N -1 1 299.330 2.231 20 30 CEEDMM C[C@@H](NC(=O)c1cc([O-])cc(C#N)c1)[C@@H](O)c1ccccc1 ZINC000811540227 632398478 /nfs/dbraw/zinc/39/84/78/632398478.db2.gz UCHBZYQJSPQDFH-BDJLRTHQSA-N -1 1 296.326 2.116 20 30 CEEDMM N#Cc1csc(/C=C2/Oc3cc([O-])ccc3C2=O)n1 ZINC000811687949 632424274 /nfs/dbraw/zinc/42/42/74/632424274.db2.gz KTJDVULQQUWURB-NYYWCZLTSA-N -1 1 270.269 2.337 20 30 CEEDMM C=CCCCCCCCNc1nc2[nH][n-]cc-2c(=O)n1 ZINC000811848144 632455569 /nfs/dbraw/zinc/45/55/69/632455569.db2.gz RTLMKCKKCGNDAL-UHFFFAOYSA-N -1 1 275.356 2.371 20 30 CEEDMM CCn1cc(/C=C2/CCc3cc([O-])ccc3C2=O)nn1 ZINC000899352289 632794837 /nfs/dbraw/zinc/79/48/37/632794837.db2.gz DZKNDZWFXLWUMT-XFFZJAGNSA-N -1 1 269.304 2.216 20 30 CEEDMM C#CCc1c(C)[n-]n([C@H]2CC(C)(C)OC2(C)C)c1=O ZINC000899357067 632803570 /nfs/dbraw/zinc/80/35/70/632803570.db2.gz AVZHXKOBOOHBQV-NEPJUHHUSA-N -1 1 262.353 2.190 20 30 CEEDMM C[C@@H]1C[C@@H]1[C@H]1C[C@H]1CNC(=O)c1cc([O-])cc(C#N)c1 ZINC000899404631 632834117 /nfs/dbraw/zinc/83/41/17/632834117.db2.gz MPOBELQMYHUWGO-JYBASQMISA-N -1 1 270.332 2.286 20 30 CEEDMM C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1CNC(=O)c1ccc(C#N)c([O-])c1 ZINC000899409653 632839113 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2.124 20 30 CEEDMM C=C[C@@H](CCCCC)Oc1nc(C(=O)OC)n[n-]1 ZINC001228309227 806182580 /nfs/dbraw/zinc/18/25/80/806182580.db2.gz UNWREIIBBCFHFO-VIFPVBQESA-N -1 1 253.302 2.105 20 30 CEEDMM C=C[C@@H](CCCCC)Oc1n[n-]c(C(=O)OC)n1 ZINC001228309227 806182586 /nfs/dbraw/zinc/18/25/86/806182586.db2.gz UNWREIIBBCFHFO-VIFPVBQESA-N -1 1 253.302 2.105 20 30 CEEDMM COCc1ccc(C([O-])=C(C#N)C(=O)Nc2ccccc2)o1 ZINC000128138854 806710664 /nfs/dbraw/zinc/71/06/64/806710664.db2.gz NGEISUBUKXSSNK-CYBMUJFWSA-N -1 1 298.298 2.387 20 30 CEEDMM N#CCN(Cc1ccccc1)Cc1ccncc1[O-] ZINC001140277420 802788491 /nfs/dbraw/zinc/78/84/91/802788491.db2.gz ZAEVQWCWALGLSZ-UHFFFAOYSA-N -1 1 253.305 2.313 20 30 CEEDMM Cc1cc([O-])c(C(=O)C=Cc2cc(F)ccc2C)c(=O)o1 ZINC000588394036 802824093 /nfs/dbraw/zinc/82/40/93/802824093.db2.gz MXGDRTOLFAAFLF-ZDTYVGOBSA-N -1 1 288.274 2.362 20 30 CEEDMM CCN(CCC#N)c1nc(SC)nc(Cl)c1/C=N/[O-] ZINC001166591396 810426269 /nfs/dbraw/zinc/42/62/69/810426269.db2.gz CXVCUAJKRCSBEL-VGOFMYFVSA-N -1 1 299.787 2.400 20 30 CEEDMM N#CC(=C([O-])c1cn2c(n1)CCCC2)c1cccc(F)n1 ZINC001122644810 815433340 /nfs/dbraw/zinc/43/33/40/815433340.db2.gz ZEVNILBZSUDNCD-JTQLQIEISA-N -1 1 284.294 2.244 20 30 CEEDMM COC(=O)c1cc(C#N)cnc1-c1ccc([O-])cc1F ZINC001206044476 812368348 /nfs/dbraw/zinc/36/83/48/812368348.db2.gz NOCAZOGZBIARLI-UHFFFAOYSA-N -1 1 272.235 2.252 20 30 CEEDMM CS[C@@H]1CC[C@H](NC(=O)c2cc([O-])cc(C#N)c2)C1 ZINC000809697829 812734300 /nfs/dbraw/zinc/73/43/00/812734300.db2.gz PFWKCERZJFZLAO-WCQYABFASA-N -1 1 276.361 2.278 20 30 CEEDMM CCCc1[nH]ncc1C(=O)Nc1cc(C#N)ccc1[O-] ZINC001116668421 814874583 /nfs/dbraw/zinc/87/45/83/814874583.db2.gz WDFHIYDTINFIBG-UHFFFAOYSA-N -1 1 270.292 2.192 20 30 CEEDMM Cn1cnc(C#N)c1Nc1c(F)ccc([O-])c1F ZINC001175265949 816165601 /nfs/dbraw/zinc/16/56/01/816165601.db2.gz MYIXPHVOXVZJFW-UHFFFAOYSA-N -1 1 250.208 2.019 20 30 CEEDMM Cn1cnc(Nc2c(F)ccc([O-])c2F)c1C#N ZINC001175265626 816165710 /nfs/dbraw/zinc/16/57/10/816165710.db2.gz JLDQHKKAVXNOOU-UHFFFAOYSA-N -1 1 250.208 2.019 20 30 CEEDMM N#CCCc1ccc(NC(=O)c2ccc([O-])cn2)cc1 ZINC001178224267 816708283 /nfs/dbraw/zinc/70/82/83/816708283.db2.gz GCPNJTXKOBOUBQ-UHFFFAOYSA-N -1 1 267.288 2.496 20 30 CEEDMM CCc1c(-c2cccc(OC)c2)[n-]n(C[C@@H](C)C#N)c1=O ZINC000601930763 346929447 /nfs/dbraw/zinc/92/94/47/346929447.db2.gz CDMRDBOEQVFXAJ-FZMZJTMJSA-N -1 1 285.347 2.427 20 30 CEEDMM CC(C)(C)[C@H](C#N)[N-]S(=O)(=O)c1ccc(C(F)F)o1 ZINC000601961801 346944479 /nfs/dbraw/zinc/94/44/79/346944479.db2.gz GXEHYFZCUCQRCS-QMMMGPOBSA-N -1 1 292.307 2.434 20 30 CEEDMM CCCCN(CCOC)C(=O)c1cc([O-])cc(C#N)c1 ZINC000589179085 345069233 /nfs/dbraw/zinc/06/92/33/345069233.db2.gz IYVFURNHHGIXTE-UHFFFAOYSA-N -1 1 276.336 2.153 20 30 CEEDMM CCC1(CNC(=O)c2cc([O-])cc(C#N)c2)CCOCC1 ZINC000589188621 345070271 /nfs/dbraw/zinc/07/02/71/345070271.db2.gz CKZOQZWJLLZPLM-UHFFFAOYSA-N -1 1 288.347 2.200 20 30 CEEDMM C[C@@]12CCN(C(=O)c3cc([O-])cc(C#N)c3)C[C@@H]1C2(F)F ZINC000590404421 345133993 /nfs/dbraw/zinc/13/39/93/345133993.db2.gz 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/nfs/dbraw/zinc/98/94/79/345989479.db2.gz NVXZQCLZDMWWMO-HTQZYQBOSA-N -1 1 271.773 2.460 20 30 CEEDMM N#CCCN(CCC#N)C(=O)c1ncc2ccccc2c1[O-] ZINC000596892503 346102640 /nfs/dbraw/zinc/10/26/40/346102640.db2.gz FLYCVTOLDSKJFW-UHFFFAOYSA-N -1 1 294.314 2.210 20 30 CEEDMM CC1(C)C[C@]1(C#N)NC(=O)c1ncc2ccccc2c1[O-] ZINC000597671738 346213874 /nfs/dbraw/zinc/21/38/74/346213874.db2.gz OUUPWEGTKMNSAS-MRXNPFEDSA-N -1 1 281.315 2.362 20 30 CEEDMM CC1(C)[C@@H](CNC(=O)c2ccc(C#N)c([O-])c2)C1(F)F ZINC000598341270 346331212 /nfs/dbraw/zinc/33/12/12/346331212.db2.gz RJFRIHCLCMTPIP-LLVKDONJSA-N -1 1 280.274 2.285 20 30 CEEDMM CCC(F)(F)C[N-]S(=O)(=O)c1ccc(C#N)cc1F ZINC000599431857 346518846 /nfs/dbraw/zinc/51/88/46/346518846.db2.gz QYWYFKKKGUFBPR-UHFFFAOYSA-N -1 1 292.282 2.021 20 30 CEEDMM N#Cc1cc(-c2cnn(C[C@H]3CCOC3)c2)ccc1[O-] ZINC000600779583 346689259 /nfs/dbraw/zinc/68/92/59/346689259.db2.gz GULWIBBUZRRGPT-LLVKDONJSA-N -1 1 269.304 2.164 20 30 CEEDMM CC(C)[C@H](C#N)NC(=O)Cc1ccc([O-])c(Cl)c1 ZINC000601135558 346765346 /nfs/dbraw/zinc/76/53/46/346765346.db2.gz VZIBSXJZECCAKZ-NSHDSACASA-N -1 1 266.728 2.252 20 30 CEEDMM C[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(F)F ZINC000603422177 347366392 /nfs/dbraw/zinc/36/63/92/347366392.db2.gz DZUZXXVGLFFSOI-ZCFIWIBFSA-N -1 1 294.710 2.144 20 30 CEEDMM CC(C)C[C@@H](C#N)NC(=O)c1ccc([O-])c(F)c1 ZINC000613503032 348059682 /nfs/dbraw/zinc/05/96/82/348059682.db2.gz SGSNCWWIIGXZOA-JTQLQIEISA-N -1 1 250.273 2.199 20 30 CEEDMM CC(C)[C@H]1CN(C(=O)c2cc([O-])cc(C#N)c2)CCS1 ZINC000614300305 348176035 /nfs/dbraw/zinc/17/60/35/348176035.db2.gz FDTWJIGNLQLMCR-CQSZACIVSA-N -1 1 290.388 2.477 20 30 CEEDMM CO[C@@H](CNC(=O)c1cc([O-])cc(C#N)c1)c1ccccc1 ZINC000614364156 348187717 /nfs/dbraw/zinc/18/77/17/348187717.db2.gz LCWFGZWLAPATPB-INIZCTEOSA-N -1 1 296.326 2.381 20 30 CEEDMM N#Cc1ccc(C(=O)N2CC[C@@H](c3ccco3)C2)cc1[O-] ZINC000615428252 348327791 /nfs/dbraw/zinc/32/77/91/348327791.db2.gz KDQGCSFJELLRPT-CYBMUJFWSA-N -1 1 282.299 2.487 20 30 CEEDMM N#Cc1ccc(C(=O)N[C@@H]2CCC(F)(F)C2)cc1[O-] ZINC000615429177 348327886 /nfs/dbraw/zinc/32/78/86/348327886.db2.gz XFWYOOUVIKMRFR-SNVBAGLBSA-N -1 1 266.247 2.181 20 30 CEEDMM N#Cc1ccc(C(=O)N2CCOC[C@H]2c2ccco2)cc1[O-] ZINC000615430999 348328724 /nfs/dbraw/zinc/32/87/24/348328724.db2.gz IBCUXXWBWDKPJP-ZDUSSCGKSA-N -1 1 298.298 2.071 20 30 CEEDMM C[C@]1(C#N)CCCN(C(=O)c2ccc(C#N)c([O-])c2)C1 ZINC000615433176 348328751 /nfs/dbraw/zinc/32/87/51/348328751.db2.gz NNLWWONAYHRJBN-OAHLLOKOSA-N -1 1 269.304 2.030 20 30 CEEDMM CCN(CC#N)C(=O)c1ccc(C(F)(F)F)c([O-])c1 ZINC000619582143 349202646 /nfs/dbraw/zinc/20/26/46/349202646.db2.gz SXLIQMNFMHESRZ-UHFFFAOYSA-N -1 1 272.226 2.397 20 30 CEEDMM C=C1C[C@H]2CC[C@@H](C1)N2C(=O)C(=O)c1ccc([O-])cc1 ZINC000620304158 349338489 /nfs/dbraw/zinc/33/84/89/349338489.db2.gz RITYRHBUNDMMRL-BETUJISGSA-N -1 1 271.316 2.285 20 30 CEEDMM CCOc1cccc([N-]S(=O)(=O)[C@H](C#N)CC)c1 ZINC000088477182 363899240 /nfs/dbraw/zinc/89/92/40/363899240.db2.gz KXVNWHCKYFDPDT-LBPRGKRZSA-N -1 1 268.338 2.129 20 30 CEEDMM CCc1nn(C)cc1C([O-])=C(C#N)c1nc2ccccc2[nH]1 ZINC000092693717 364100024 /nfs/dbraw/zinc/10/00/24/364100024.db2.gz QMFRDUGZZGEMIN-SNVBAGLBSA-N -1 1 293.330 2.349 20 30 CEEDMM Cc1nn(C)cc1C([O-])=C(C#N)c1nc2ccccc2[nH]1 ZINC000113650919 364908089 /nfs/dbraw/zinc/90/80/89/364908089.db2.gz CUTGTKARSNNGDM-JTQLQIEISA-N -1 1 279.303 2.095 20 30 CEEDMM N#Cc1cc(NC(=O)c2ccc([N+](=O)[O-])[n-]2)ccc1F ZINC000342852240 367571184 /nfs/dbraw/zinc/57/11/84/367571184.db2.gz IRNUWUJXNXQVTN-UHFFFAOYSA-N -1 1 274.211 2.186 20 30 CEEDMM C=CC[C@H](C)[N-]S(=O)(=O)c1ccc(C(F)F)o1 ZINC000631981880 367633659 /nfs/dbraw/zinc/63/36/59/367633659.db2.gz IVJUGCUISUCBMQ-ZETCQYMHSA-N -1 1 265.281 2.460 20 30 CEEDMM C=CC[C@@H](CO)NC(=O)c1ccc(C(F)(F)F)cc1[O-] ZINC000185690678 368845355 /nfs/dbraw/zinc/84/53/55/368845355.db2.gz VCWAQOHYGVYNNS-VIFPVBQESA-N -1 1 289.253 2.078 20 30 CEEDMM N#Cc1ccc(C[N-]C(=O)C(F)(F)C(F)F)cc1 ZINC000226603767 370348465 /nfs/dbraw/zinc/34/84/65/370348465.db2.gz PEBNFUYTZZEQBO-UHFFFAOYSA-N -1 1 260.190 2.075 20 30 CEEDMM CC(C)(C)CC[C@@H](CO)NC(=O)c1ccc(C#N)c([O-])c1 ZINC000358453218 371072484 /nfs/dbraw/zinc/07/24/84/371072484.db2.gz VTBADEAKNXMBRU-ZDUSSCGKSA-N -1 1 290.363 2.181 20 30 CEEDMM CC(C)(C)[C@H]1CN(C(=O)c2ccc(C#N)c([O-])c2)CCO1 ZINC000408265913 375442393 /nfs/dbraw/zinc/44/23/93/375442393.db2.gz NKKQNANCFFUFTB-CQSZACIVSA-N -1 1 288.347 2.151 20 30 CEEDMM C[C@H]1CCC[C@@H]([N-]S(=O)(=O)c2ccc(C#N)o2)C1 ZINC000286731785 376049469 /nfs/dbraw/zinc/04/94/69/376049469.db2.gz SWUNNFBEQMGSOB-VHSXEESVSA-N -1 1 268.338 2.008 20 30 CEEDMM CCCCC[C@@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000286652185 376025381 /nfs/dbraw/zinc/02/53/81/376025381.db2.gz OKPOEMNRVOPYMU-SNVBAGLBSA-N -1 1 270.354 2.398 20 30 CEEDMM C[C@@H]1CCCC[C@]1(C)[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000416519537 376083435 /nfs/dbraw/zinc/08/34/35/376083435.db2.gz VTLVHZQCRMUJMC-MFKMUULPSA-N -1 1 282.365 2.398 20 30 CEEDMM C=CCOCCSc1nc(CCC)cc(=O)[n-]1 ZINC000292793890 377286123 /nfs/dbraw/zinc/28/61/23/377286123.db2.gz VTJCEQHBOSNWIK-UHFFFAOYSA-N -1 1 254.355 2.429 20 30 CEEDMM C=CCCCCNC(=O)c1c([O-])c(O)ccc1F ZINC000294939870 378029923 /nfs/dbraw/zinc/02/99/23/378029923.db2.gz IEODQQAXDZCIIS-UHFFFAOYSA-N -1 1 253.273 2.323 20 30 CEEDMM CO[C@H](C)c1nc(=N[C@H]2CC[C@@H](CC#N)C2)s[n-]1 ZINC000450675943 378529143 /nfs/dbraw/zinc/52/91/43/378529143.db2.gz WBERSLYRVYEEFJ-UTLUCORTSA-N -1 1 266.370 2.162 20 30 CEEDMM Cc1nsc([N-]C(=O)c2cc(C3CC3)no2)c1C#N ZINC000298560097 378766628 /nfs/dbraw/zinc/76/66/28/378766628.db2.gz GDYMCGHSOOOSLS-UHFFFAOYSA-N -1 1 274.305 2.441 20 30 CEEDMM COC[C@@H]1CCCN(C(=O)c2ccc(C#N)c([O-])c2)CC1 ZINC000457080093 379653876 /nfs/dbraw/zinc/65/38/76/379653876.db2.gz KSZCWGGTAVLSMP-GFCCVEGCSA-N -1 1 288.347 2.153 20 30 CEEDMM CSCC[C@@H](C)N(C)C(=O)c1ccc(C#N)c([O-])c1 ZINC000188624739 533588405 /nfs/dbraw/zinc/58/84/05/533588405.db2.gz YHMSXOCKXRNCLG-SNVBAGLBSA-N -1 1 278.377 2.477 20 30 CEEDMM C=CC1CCN(C(=O)c2c(C)[n-]c(=O)nc2SC)CC1 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