smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ncn(CC(=O)Nc3ccccc3C#N)c2c(=O)n(C)c1=O ZINC000000303965 201459031 /nfs/dbraw/zinc/45/90/31/201459031.db2.gz CQVFBCMLOUFEIH-UHFFFAOYSA-N 0 0 338.327 -0.056 50 30 biogenic EBEARN C=CCNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1 ZINC000008849035 205880376 /nfs/dbraw/zinc/88/03/76/205880376.db2.gz WNDPONKBOPMXKX-UHFFFAOYSA-N 0 0 345.334 -0.002 50 30 EBEARN CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)ON1C(=O)CCC1=O ZINC000002556540 375885836 /nfs/dbraw/zinc/88/58/36/375885836.db2.gz OVQPXDHWGIUBIA-ZETCQYMHSA-N 0 0 329.309 -0.638 50 30 EBEARN Cn1c2ncn(CC(=O)N(CCC#N)CCC#N)c2c(=O)n(C)c1=O ZINC000016056234 375991988 /nfs/dbraw/zinc/99/19/88/375991988.db2.gz HFQUOXLQVUQDBH-UHFFFAOYSA-N 0 0 343.347 -0.910 50 30 EBEARN CN(CC(=O)N1CC[C@H](Oc2nccnc2C#N)C1)S(C)(=O)=O ZINC000225801007 376359338 /nfs/dbraw/zinc/35/93/38/376359338.db2.gz SIMAMFIRWLTNHE-JTQLQIEISA-N 0 0 339.377 -0.781 50 30 EBEARN COC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)OC(C)(C)C ZINC000097756711 376522338 /nfs/dbraw/zinc/52/23/38/376522338.db2.gz MIRNNUQYERIALJ-QMMMGPOBSA-N 0 0 333.345 -0.071 50 30 EBEARN C=CCNS(=O)(=O)c1ccc(C(=O)N(C)CC(=O)NC)cc1 ZINC000060884981 376575702 /nfs/dbraw/zinc/57/57/02/376575702.db2.gz NIMVBUTUFLWNRO-UHFFFAOYSA-N 0 0 325.390 -0.031 50 30 EBEARN C=CCNC(=O)NC(=O)CSc1n[nH]c(=O)n1CCCOC ZINC000009456823 211086216 /nfs/dbraw/zinc/08/62/16/211086216.db2.gz HSSLAJCZXBBPSO-UHFFFAOYSA-N 0 0 329.382 -0.288 50 30 EBEARN COCCN1CCC[C@@](O)(CN2CCn3nc(C#N)cc3C2)C1=O ZINC000067643405 285031266 /nfs/dbraw/zinc/03/12/66/285031266.db2.gz YOXYFOIJAXKFGV-MRXNPFEDSA-N 0 0 333.392 -0.430 50 30 EBEARN C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000097142188 218971211 /nfs/dbraw/zinc/97/12/11/218971211.db2.gz OKZDKZYSGLVDOR-WRQOLXDDSA-N 0 0 337.372 -0.262 50 30 EBEARN COC(=O)c1ccccc1Cn1c(=O)c(C#N)cn(CCO)c1=O ZINC000585123064 419288431 /nfs/dbraw/zinc/28/84/31/419288431.db2.gz SUBQWNGZSYQJHD-UHFFFAOYSA-N 0 0 329.312 -0.291 50 30 EBEARN C#CCN1CCN(CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CC1 ZINC000089268697 419796457 /nfs/dbraw/zinc/79/64/57/419796457.db2.gz QBVCAHYHXYBZMX-KRWDZBQOSA-N 0 0 331.464 -0.070 50 30 EBEARN Cc1ccc(C#N)c(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)n1 ZINC000253419427 420854261 /nfs/dbraw/zinc/85/42/61/420854261.db2.gz RDQKUVYITKCTEP-UHFFFAOYSA-N 0 0 341.375 -0.272 50 30 EBEARN C[C@H](O)Cn1c(N=NCc2ccncc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004320174 525829431 /nfs/dbraw/zinc/82/94/31/525829431.db2.gz KORGXCNNQHEMSZ-AYNSVGMASA-N 0 0 343.347 -0.355 50 30 EBEARN C#CCNC(=O)CN1CCN(S(=O)(=O)N2CCCCC2)CC1 ZINC000584906688 803781991 /nfs/dbraw/zinc/78/19/91/803781991.db2.gz BTFOVUPRUUACMA-UHFFFAOYSA-N 0 0 328.438 -0.916 50 30 EBEARN CC[C@](C)(CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCOCC1 ZINC000029620321 202189562 /nfs/dbraw/zinc/18/95/62/202189562.db2.gz OTKJETOKVOKKQV-MRXNPFEDSA-N 0 0 335.408 -0.132 50 30 EBEARN CCc1nc2n(n1)C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2 ZINC000071859557 202354737 /nfs/dbraw/zinc/35/47/37/202354737.db2.gz FIOOUWPAVTZLME-VIFPVBQESA-N 0 0 329.364 -0.464 50 30 EBEARN Cn1c2nc(N=NCc3cccc(O)c3)n(CCO)c2c(=O)[nH]c1=O ZINC000005183576 201642052 /nfs/dbraw/zinc/64/20/52/201642052.db2.gz OVGXJWMDYHLZNR-LZYBPNLTSA-N 0 0 344.331 -0.433 50 30 EBEARN N#Cc1ccnc(N2CCN(C(=O)CN3C(=O)CNC3=O)CC2)c1 ZINC000071841997 203127392 /nfs/dbraw/zinc/12/73/92/203127392.db2.gz NQSXHGNBNFJYDU-UHFFFAOYSA-N 0 0 328.332 -0.846 50 30 EBEARN Cc1cc(C(=O)N2CCN(c3nccnc3C#N)C[C@@H](O)C2)no1 ZINC000097551437 203950113 /nfs/dbraw/zinc/95/01/13/203950113.db2.gz RZRWZHFHSLXODZ-LLVKDONJSA-N 0 0 328.332 -0.032 50 30 EBEARN Cc1nnc(CN2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@H](O)C2)[nH]1 ZINC000097797250 375956518 /nfs/dbraw/zinc/95/65/18/375956518.db2.gz OVNZRVRUIXVCNQ-GFCCVEGCSA-N 0 0 329.364 -0.368 50 30 EBEARN CN(C)c1c(N)n(C)c(=O)n(CC(=O)Nc2ccc(C#N)cc2)c1=O ZINC000032682490 375968518 /nfs/dbraw/zinc/96/85/18/375968518.db2.gz PZPFOZNHVFKOMT-UHFFFAOYSA-N 0 0 342.359 -0.294 50 30 EBEARN N#Cc1cccnc1N1CCN(C(=O)C[C@@H]2NC(=O)NC2=O)CC1 ZINC000097597450 375927659 /nfs/dbraw/zinc/92/76/59/375927659.db2.gz PTDJWPDMMVQTOC-NSHDSACASA-N 0 0 328.332 -0.800 50 30 EBEARN N#Cc1cccnc1N1CCN(C(=O)CN2CCOCC2)C[C@@H](O)C1 ZINC000097772757 375951938 /nfs/dbraw/zinc/95/19/38/375951938.db2.gz QMXOKCIEORYDOA-OAHLLOKOSA-N 0 0 345.403 -0.705 50 30 EBEARN Cn1c(N[C@@H](CO)[C@@H](O)C2CCCCC2)c(C#N)c(=O)n(C)c1=O ZINC000585132596 376371508 /nfs/dbraw/zinc/37/15/08/376371508.db2.gz CMULLTRTJXNNAO-STQMWFEESA-N 0 0 336.392 -0.330 50 30 EBEARN C=CCOC[C@@H](O)Cn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000004911604 376745010 /nfs/dbraw/zinc/74/50/10/376745010.db2.gz GMPSNIOUCZLGRD-JTQLQIEISA-N 0 0 337.380 -0.191 50 30 EBEARN Cc1cc(CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)on1 ZINC000028743551 379627110 /nfs/dbraw/zinc/62/71/10/379627110.db2.gz FXZPLTIFBVTMDM-UHFFFAOYSA-N 0 0 344.375 -0.426 50 30 EBEARN CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000069967501 379992043 /nfs/dbraw/zinc/99/20/43/379992043.db2.gz ATBOVWYYZUSEAK-KGLIPLIRSA-N 0 0 345.403 -0.065 50 30 EBEARN CN1CC(=O)N2CCN(Cc3cc(C#CCO)cs3)C[C@H]2C1=O ZINC000065492937 380989219 /nfs/dbraw/zinc/98/92/19/380989219.db2.gz CZEOVXGAHLOTEP-AWEZNQCLSA-N 0 0 333.413 -0.423 50 30 EBEARN C=C(C)Cn1c(SC[C@H](O)CO)nc2c1c(=O)[nH]c(=O)n2C ZINC000000407674 381583433 /nfs/dbraw/zinc/58/34/33/381583433.db2.gz OLVTZKXZXKCQGX-MRVPVSSYSA-N 0 0 326.378 -0.555 50 30 EBEARN C[C@@H]1CN(CC#CCN2CCS(=O)(=O)[C@@H](C)C2)CCS1(=O)=O ZINC000253416342 288135237 /nfs/dbraw/zinc/13/52/37/288135237.db2.gz DGLYYACEBAYPPY-OKILXGFUSA-N 0 0 348.490 -0.772 50 30 EBEARN CN1C[C@@H](NC(=O)NCC2CCN(S(C)(=O)=O)CC2)CCC1=O ZINC000328674358 545666301 /nfs/dbraw/zinc/66/63/01/545666301.db2.gz JTNBGOCPLGWOBI-LBPRGKRZSA-N 0 0 346.453 -0.218 50 30 EBEARN CC1CCC2(CC1)NC(=O)N(NC(=O)Cn1cnc(C#N)n1)C2=O ZINC000012980370 201878697 /nfs/dbraw/zinc/87/86/97/201878697.db2.gz OQOIOPHQSXBEHA-UHFFFAOYSA-N 0 0 331.336 -0.318 50 30 EBEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C(N)=O)n(C)c2)c1 ZINC000031851158 202210773 /nfs/dbraw/zinc/21/07/73/202210773.db2.gz DKIHGOQYEMTMHI-UHFFFAOYSA-N 0 0 342.311 -0.173 50 30 EBEARN N#Cc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1 ZINC000040481192 203234026 /nfs/dbraw/zinc/23/40/26/203234026.db2.gz OBFTYBDRLOCGGA-UHFFFAOYSA-N 0 0 334.357 -0.079 50 30 EBEARN COc1cc(C#N)ccc1OCC(=O)NC[C@@H]1CC(C(N)=O)=NO1 ZINC000170606006 379248118 /nfs/dbraw/zinc/24/81/18/379248118.db2.gz FQLWRTGUTMWIGN-JTQLQIEISA-N 0 0 332.316 -0.308 50 30 EBEARN Cc1cc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n(C)n1 ZINC000029750614 379676669 /nfs/dbraw/zinc/67/66/69/379676669.db2.gz PHSNFQRGAQJMRL-UHFFFAOYSA-N 0 0 328.332 -0.103 50 30 EBEARN CC(=O)[C@@H](NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)C(C)C ZINC000040543292 379955774 /nfs/dbraw/zinc/95/57/74/379955774.db2.gz OAAXWRNTWKVXBY-AWEZNQCLSA-N 0 0 332.360 -0.054 50 30 EBEARN Cn1c(N[C@@H]2CCCN(c3ncccn3)C2)c(C#N)c(=O)n(C)c1=O ZINC000040555568 379957913 /nfs/dbraw/zinc/95/79/13/379957913.db2.gz HPTJRXJZWHVFMT-LLVKDONJSA-N 0 0 341.375 -0.173 50 30 EBEARN CCOc1ncnc2c1CN(c1c(C#N)c(=O)n(C)c(=O)n1C)CC2 ZINC000097201818 419015960 /nfs/dbraw/zinc/01/59/60/419015960.db2.gz ILLMRXPNMZTUTR-UHFFFAOYSA-N 0 0 342.359 -0.293 50 30 EBEARN C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CC(N)=O)n(C)c1=O ZINC000010335557 273487425 /nfs/dbraw/zinc/48/74/25/273487425.db2.gz JRHYMVJXGUOGJA-VIFPVBQESA-N 0 0 345.363 -0.675 50 30 EBEARN COC(=O)/C=c1/s/c(=C(/C#N)C(N)=O)n(-c2ccccc2)c1=O ZINC000000554973 277047771 /nfs/dbraw/zinc/04/77/71/277047771.db2.gz KQNAEZOFGNFDSH-OVJOMLMPSA-N 0 0 329.337 -0.988 50 30 EBEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCN(O)C2=O)c1 ZINC000816696272 583719861 /nfs/dbraw/zinc/71/98/61/583719861.db2.gz VQZPJFXKXPJTOV-GFCCVEGCSA-N 0 0 339.373 -0.129 50 30 EBEARN C=CCN1C[C@@H](C(=O)N2CCC(NS(C)(=O)=O)CC2)CC1=O ZINC000820474873 803786133 /nfs/dbraw/zinc/78/61/33/803786133.db2.gz QYOVUVRGSNERED-NSHDSACASA-N 0 0 329.422 -0.439 50 30 EBEARN C=CCN1C[C@H](C(=O)N2CCC(NS(C)(=O)=O)CC2)CC1=O ZINC000820474872 803786529 /nfs/dbraw/zinc/78/65/29/803786529.db2.gz QYOVUVRGSNERED-LLVKDONJSA-N 0 0 329.422 -0.439 50 30 EBEARN C#CC1CN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)C1 ZINC000585117872 1128138986 /nfs/dbraw/zinc/13/89/86/1128138986.db2.gz MBINLAKHKZRLJD-UHFFFAOYSA-N 0 0 347.396 -0.488 50 30 EBEARN N#Cc1c(N)n[nH]c1CCCNC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000042871533 202503704 /nfs/dbraw/zinc/50/37/04/202503704.db2.gz QHFANZXCQWMNJM-MRVPVSSYSA-N 0 0 326.382 -0.718 50 30 EBEARN C#CCNC(=O)COC(=O)c1ccc(CCNS(C)(=O)=O)cc1 ZINC000021762231 212247347 /nfs/dbraw/zinc/24/73/47/212247347.db2.gz PIYMWLNDCZZRDZ-UHFFFAOYSA-N 0 0 338.385 -0.316 50 30 EBEARN N#Cc1nccnc1O[C@@H]1CCN(C(=O)Cn2ncccc2=O)C1 ZINC000225801725 242042579 /nfs/dbraw/zinc/04/25/79/242042579.db2.gz HCOILLICIWLOJV-LLVKDONJSA-N 0 0 326.316 -0.415 50 30 EBEARN C=CCN(CC=C)S(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C ZINC000069383149 203072788 /nfs/dbraw/zinc/07/27/88/203072788.db2.gz GZXGWBAKLUIHDJ-UHFFFAOYSA-N 0 0 336.373 -0.016 50 30 EBEARN COCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O ZINC000100008445 376529711 /nfs/dbraw/zinc/52/97/11/376529711.db2.gz MAYFFZZPEREGBQ-UHFFFAOYSA-N 0 0 333.337 -0.320 50 30 EBEARN C=CCOC[C@H](O)Cn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000004911607 376743263 /nfs/dbraw/zinc/74/32/63/376743263.db2.gz GMPSNIOUCZLGRD-SNVBAGLBSA-N 0 0 337.380 -0.191 50 30 EBEARN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)C(=O)NCC)cc1 ZINC000011412839 211215253 /nfs/dbraw/zinc/21/52/53/211215253.db2.gz GIQNCBQKTQXIBQ-NSHDSACASA-N 0 0 337.401 -0.148 50 30 EBEARN C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccnc2C(N)=O)C1=O ZINC000065552460 379107120 /nfs/dbraw/zinc/10/71/20/379107120.db2.gz JYZQXRJYFSTUAA-UHFFFAOYSA-N 0 0 331.288 -0.904 50 30 EBEARN COCCN1CCC[C@](O)(CN2CCn3nc(C#N)cc3C2)C1=O ZINC000067643402 379408293 /nfs/dbraw/zinc/40/82/93/379408293.db2.gz YOXYFOIJAXKFGV-INIZCTEOSA-N 0 0 333.392 -0.430 50 30 EBEARN Cn1c(NCc2ccc(S(N)(=O)=O)cc2)c(C#N)c(=O)n(C)c1=O ZINC000014206390 379544460 /nfs/dbraw/zinc/54/44/60/379544460.db2.gz KAWVKXXNTDQYHU-UHFFFAOYSA-N 0 0 349.372 -0.785 50 30 EBEARN N#Cc1ccc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)nc1 ZINC000029531316 379670266 /nfs/dbraw/zinc/67/02/66/379670266.db2.gz DHRCIKHMMBWWSJ-UHFFFAOYSA-N 0 0 337.405 -0.348 50 30 EBEARN C#CCNC(=O)[C@@H](NC(=O)NCc1cn2c(n1)SCC2)[C@@H](C)O ZINC000426691324 420514817 /nfs/dbraw/zinc/51/48/17/420514817.db2.gz SELZYSYGGTWHLL-KOLCDFICSA-N 0 0 337.405 -0.713 50 30 EBEARN Cn1c(=O)c(C#N)c(N2CCC(C(=O)N3CCCC3)CC2)n(C)c1=O ZINC000054370144 279301732 /nfs/dbraw/zinc/30/17/32/279301732.db2.gz VDWREZJADFOHHG-UHFFFAOYSA-N 0 0 345.403 -0.206 50 30 EBEARN COCCN(CCC#N)S(=O)(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21 ZINC000252494274 523687405 /nfs/dbraw/zinc/68/74/05/523687405.db2.gz NQKHSTHORCKQMP-STQMWFEESA-N 0 0 344.437 -0.164 50 30 EBEARN C[C@H](O)Cn1c(N=NCc2cccnc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004320172 525829759 /nfs/dbraw/zinc/82/97/59/525829759.db2.gz VIFJAQIENAMWIB-AYNSVGMASA-N 0 0 343.347 -0.355 50 30 EBEARN CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)c3ccc(C#N)n3C)C2)C1 ZINC000685943187 545834098 /nfs/dbraw/zinc/83/40/98/545834098.db2.gz XIGHFJOKNFLIHP-JTQLQIEISA-N 0 0 329.360 -0.684 50 30 EBEARN C=CCn1c(C)cn2c1nc1c2c(=O)n(CC(=O)OC)c(=O)n1C ZINC000004251034 210152782 /nfs/dbraw/zinc/15/27/82/210152782.db2.gz BFDUVYDVUIGQFD-UHFFFAOYSA-N 0 0 331.332 -0.183 50 30 EBEARN O=P(/C(=N/O)N1CCOCC1)(N1CCOCC1)N1CCOCC1 ZINC000004772896 201617974 /nfs/dbraw/zinc/61/79/74/201617974.db2.gz XGDDEGGTVMIJMT-BUHFOSPRSA-N 0 0 348.340 -0.079 50 30 EBEARN Cn1c2nc(N=NCc3ccncc3)n(CCO)c2c(=O)[nH]c1=O ZINC000005197640 201642442 /nfs/dbraw/zinc/64/24/42/201642442.db2.gz UXIGYUKLQSPQFL-LZYBPNLTSA-N 0 0 329.320 -0.743 50 30 EBEARN C=C(C)Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000019927820 212085412 /nfs/dbraw/zinc/08/54/12/212085412.db2.gz BJRVQRCEEMDWJV-UHFFFAOYSA-N 0 0 348.407 -0.886 50 30 EBEARN N#Cc1nccnc1N1CCN(C(=O)Cn2ccnc2)C[C@@H](O)C1 ZINC000097480422 375925289 /nfs/dbraw/zinc/92/52/89/375925289.db2.gz DXDQYARUBSAMOH-GFCCVEGCSA-N 0 0 327.348 -0.746 50 30 EBEARN C#CCNS(=O)(=O)c1cccc(C(=O)NCC[C@@H]2CCC(=O)N2)c1 ZINC000253418216 379115005 /nfs/dbraw/zinc/11/50/05/379115005.db2.gz WTYIBVPLSZUERS-ZDUSSCGKSA-N 0 0 349.412 -0.003 50 30 EBEARN N#Cc1nccnc1O[C@H]1CCCN(C(=O)Cn2ncccc2=O)C1 ZINC000225485460 379433981 /nfs/dbraw/zinc/43/39/81/379433981.db2.gz AJZYJZLYVADMBS-LBPRGKRZSA-N 0 0 340.343 -0.025 50 30 EBEARN Cc1cc(NC(=O)CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)no1 ZINC000009455279 379995241 /nfs/dbraw/zinc/99/52/41/379995241.db2.gz WXSGJGLYSPCGFJ-UHFFFAOYSA-N 0 0 332.320 -0.673 50 30 EBEARN N#Cc1ccc(CN2CCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)cc1 ZINC000042811607 380005602 /nfs/dbraw/zinc/00/56/02/380005602.db2.gz UWPGEFWOKVROBZ-CQSZACIVSA-N 0 0 341.371 -0.199 50 30 EBEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1 ZINC000012783470 381342142 /nfs/dbraw/zinc/34/21/42/381342142.db2.gz SOUJCEPIBLIXOE-UHFFFAOYSA-N 0 0 349.412 -0.064 50 30 EBEARN C#CCNC(=O)N1CCN(c2nn3c(nc(=O)cc3C)s2)CC1 ZINC000048325673 419232362 /nfs/dbraw/zinc/23/23/62/419232362.db2.gz WOTQGPNVGDLZDB-UHFFFAOYSA-N 0 0 332.389 -0.076 50 30 EBEARN C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccccn2)C1=O ZINC000069512050 420952566 /nfs/dbraw/zinc/95/25/66/420952566.db2.gz BRCMGKOATUHORP-OAHLLOKOSA-N 0 0 331.332 -0.140 50 30 EBEARN C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000239378229 519148349 /nfs/dbraw/zinc/14/83/49/519148349.db2.gz OKZDKZYSGLVDOR-NQNKBUKLSA-N 0 0 337.372 -0.262 50 30 EBEARN CN(CCC#N)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O ZINC000005874263 522667908 /nfs/dbraw/zinc/66/79/08/522667908.db2.gz HZXFSGNRSUVXEQ-UHFFFAOYSA-N 0 0 336.348 -0.234 50 30 EBEARN COCCN(CCC#N)S(=O)(=O)N1CC(=O)N[C@@H]2CCCC[C@@H]21 ZINC000252494272 523688172 /nfs/dbraw/zinc/68/81/72/523688172.db2.gz NQKHSTHORCKQMP-OLZOCXBDSA-N 0 0 344.437 -0.164 50 30 EBEARN N#CC1(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)CCCC1 ZINC000022914447 526433730 /nfs/dbraw/zinc/43/37/30/526433730.db2.gz JPFPINASAKLSFL-UHFFFAOYSA-N 0 0 333.436 -0.165 50 30 EBEARN C=CCOC[C@H](O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004317936 210168663 /nfs/dbraw/zinc/16/86/63/210168663.db2.gz UIMQRGCKWJAVMV-LLVKDONJSA-N 0 0 349.391 -0.413 50 30 EBEARN Cc1nc(C2=C(N)N([C@H]3CS(=O)(=O)C[C@H]3O)CC2=O)sc1C ZINC000104078781 219345366 /nfs/dbraw/zinc/34/53/66/219345366.db2.gz YHVDNRMATMVUFI-WCBMZHEXSA-N 0 0 343.430 -0.570 50 30 EBEARN CCOC(=O)C1=C(Cn2nc(C)c(C)c(C#N)c2=O)NC(=O)NC1 ZINC000031756603 202209866 /nfs/dbraw/zinc/20/98/66/202209866.db2.gz GRYMZJCDZZDHSW-UHFFFAOYSA-N 0 0 331.332 -0.138 50 30 EBEARN C=CCN1C(=O)C(=O)N(CC(=O)NCc2nnnn2CCCC)C1=O ZINC000071910447 375910743 /nfs/dbraw/zinc/91/07/43/375910743.db2.gz MFAYEQJNDGOKHL-UHFFFAOYSA-N 0 0 349.351 -0.934 50 30 EBEARN N#Cc1c2n(c(=O)n(Cc3cc(=O)n4ccccc4n3)c1=O)CCC2 ZINC000011514917 376473913 /nfs/dbraw/zinc/47/39/13/376473913.db2.gz VXQVTPNLQDLEKZ-UHFFFAOYSA-N 0 0 335.323 -0.116 50 30 EBEARN C[C@@H](ONC(N)=CC(=O)N1CCOCC1)C(=O)NCC(F)(F)F ZINC000095444393 379504493 /nfs/dbraw/zinc/50/44/93/379504493.db2.gz 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ZINC000040543295 270005342 /nfs/dbraw/zinc/00/53/42/270005342.db2.gz OAAXWRNTWKVXBY-CQSZACIVSA-N 0 0 332.360 -0.054 50 30 EBEARN CCC#CCN1CCN(CC(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000077455586 281844660 /nfs/dbraw/zinc/84/46/60/281844660.db2.gz PORSFTLLQFYZRV-UONOGXRCSA-N 0 0 327.450 -0.729 50 30 EBEARN CCn1c2ccc(S(=O)(=O)N(C)C)cc2n(CC#N)c(=O)c1=O ZINC000022341300 202084057 /nfs/dbraw/zinc/08/40/57/202084057.db2.gz DUCRXFRLEAWQEY-UHFFFAOYSA-N 0 0 336.373 -0.043 50 30 EBEARN Cn1c2nc(N=NCc3ccncc3)n(CCO)c2c(=O)n(C)c1=O ZINC000032109269 202221459 /nfs/dbraw/zinc/22/14/59/202221459.db2.gz YZUQOJJMBWZHGR-MFOYZWKCSA-N 0 0 343.347 -0.733 50 30 EBEARN Cc1cnn(C[C@@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)c1 ZINC000071186489 202341193 /nfs/dbraw/zinc/34/11/93/202341193.db2.gz AWJHDMILNXQRFK-LBPRGKRZSA-N 0 0 344.375 -0.634 50 30 EBEARN C#CCNC(=O)CN1C[C@H](CC)N(CC(=O)NCC#C)C[C@H]1CC ZINC000072293960 376034113 /nfs/dbraw/zinc/03/41/13/376034113.db2.gz OOHIULVMGHKDHA-IYBDPMFKSA-N 0 0 332.448 -0.340 50 30 EBEARN COc1ccc(S(=O)(=O)N=C2NCN(CCO)CN2)cc1OC ZINC000040386971 376086673 /nfs/dbraw/zinc/08/66/73/376086673.db2.gz JDWBSWWFSJFRPJ-UHFFFAOYSA-N 0 0 344.393 -0.849 50 30 EBEARN CC(C)(C)OC(=O)NC(COS(C)(=O)=O)COS(C)(=O)=O ZINC000100080369 376530184 /nfs/dbraw/zinc/53/01/84/376530184.db2.gz OQZLCYFJSRPMBB-UHFFFAOYSA-N 0 0 347.411 -0.168 50 30 EBEARN CNC(=O)[C@@H]1CN(C(=O)Cn2cnc(C#N)n2)c2ccccc2O1 ZINC000014144484 376545685 /nfs/dbraw/zinc/54/56/85/376545685.db2.gz ZPWZCJQMXHSQDW-LBPRGKRZSA-N 0 0 326.316 -0.310 50 30 EBEARN CCOC(=O)CON=C(C(=O)NCc1ccncn1)c1cc[nH]n1 ZINC000606444236 379725202 /nfs/dbraw/zinc/72/52/02/379725202.db2.gz DIZZEQXRXNLFAX-UHFFFAOYSA-N 0 0 332.320 -0.200 50 30 EBEARN C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCNC2=O)C1=O ZINC000058290059 379708755 /nfs/dbraw/zinc/70/87/55/379708755.db2.gz SNDBEPICYZEILH-MRXNPFEDSA-N 0 0 341.327 -0.123 50 30 EBEARN CC[C@H]1CN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)CCO1 ZINC000071830877 380005412 /nfs/dbraw/zinc/00/54/12/380005412.db2.gz 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649972747 /nfs/dbraw/zinc/97/27/47/649972747.db2.gz WIPHIFRGLMISNP-UHFFFAOYSA-N 0 0 340.339 -0.309 50 30 EBEARN CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCO)CN2)cc1 ZINC000019330328 202003840 /nfs/dbraw/zinc/00/38/40/202003840.db2.gz QPLSYERZODIAQB-UHFFFAOYSA-N 0 0 341.393 -0.908 50 30 EBEARN CC(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCOCC1 ZINC000026143885 202138573 /nfs/dbraw/zinc/13/85/73/202138573.db2.gz YQCZKVCHIFXOLY-ZDUSSCGKSA-N 0 0 335.408 -0.276 50 30 EBEARN CCOC(=O)C1=C(Cn2c(=O)c(C#N)cn(CC)c2=O)NC(=O)NC1 ZINC000031794667 202209489 /nfs/dbraw/zinc/20/94/89/202209489.db2.gz DFGYADATMIXVHW-UHFFFAOYSA-N 0 0 347.331 -0.968 50 30 EBEARN N#Cc1cn(C2CC2)c(=O)n(CCn2nc3ccccn3c2=O)c1=O ZINC000031854155 202211283 /nfs/dbraw/zinc/21/12/83/202211283.db2.gz KGWQPVDVUWSICZ-UHFFFAOYSA-N 0 0 338.327 -0.274 50 30 EBEARN Cn1nc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)ccc1=O ZINC000225798284 242040665 /nfs/dbraw/zinc/04/06/65/242040665.db2.gz LWIYAOKIRNJRKQ-SNVBAGLBSA-N 0 0 326.316 -0.265 50 30 EBEARN N#Cc1nccnc1O[C@H]1CCN(C(=O)Cn2ncccc2=O)C1 ZINC000225801751 242043016 /nfs/dbraw/zinc/04/30/16/242043016.db2.gz HCOILLICIWLOJV-NSHDSACASA-N 0 0 326.316 -0.415 50 30 EBEARN CCOC(=O)Cn1c(SCC#N)nc2c1c(=O)n(C)c(=O)n2C ZINC000006160219 201675133 /nfs/dbraw/zinc/67/51/33/201675133.db2.gz BJEFJOFVLQQXBP-UHFFFAOYSA-N 0 0 337.361 -0.388 50 30 EBEARN N#Cc1cccc(N2CCN(C(=O)Cn3ccnc3)C[C@@H](O)C2)n1 ZINC000097495339 376514813 /nfs/dbraw/zinc/51/48/13/376514813.db2.gz VOWWQNZVWNUSQY-AWEZNQCLSA-N 0 0 326.360 -0.141 50 30 EBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(C)(C)CC)c1=O ZINC000007291314 379104488 /nfs/dbraw/zinc/10/44/88/379104488.db2.gz XGWLKZGKEVEXHY-UHFFFAOYSA-N 0 0 336.392 -0.152 50 30 EBEARN Cn1ccnc1CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 ZINC000065624912 379146488 /nfs/dbraw/zinc/14/64/88/379146488.db2.gz VFWJXUFRYFYWOE-UHFFFAOYSA-N 0 0 343.391 -0.989 50 30 EBEARN N#Cc1cccnc1N1CCC(NC(=O)CN2C(=O)CNC2=O)CC1 ZINC000091620797 379210159 /nfs/dbraw/zinc/21/01/59/379210159.db2.gz KSFFVILMQLSJJU-UHFFFAOYSA-N 0 0 342.359 -0.410 50 30 EBEARN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C1 ZINC000225485026 379433306 /nfs/dbraw/zinc/43/33/06/379433306.db2.gz YDTVQOCHFNTKIW-SECBINFHSA-N 0 0 342.315 -0.592 50 30 EBEARN CCc1nnc2n1C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)CC2 ZINC000069570388 379952736 /nfs/dbraw/zinc/95/27/36/379952736.db2.gz HFGOGGZLNQEGDA-SNVBAGLBSA-N 0 0 343.391 -0.216 50 30 EBEARN Cn1c(N[C@H]2CCCN(c3ncccn3)C2)c(C#N)c(=O)n(C)c1=O ZINC000040555570 379958038 /nfs/dbraw/zinc/95/80/38/379958038.db2.gz HPTJRXJZWHVFMT-NSHDSACASA-N 0 0 341.375 -0.173 50 30 EBEARN Cn1c(NC[C@@H]2CCCN2c2cccnn2)c(C#N)c(=O)n(C)c1=O ZINC000069897763 379987149 /nfs/dbraw/zinc/98/71/49/379987149.db2.gz JYEOHOSKRWINRB-NSHDSACASA-N 0 0 341.375 -0.173 50 30 EBEARN CC(=O)N1CCC[C@@H]1[C@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000069967509 379992445 /nfs/dbraw/zinc/99/24/45/379992445.db2.gz ATBOVWYYZUSEAK-ZIAGYGMSSA-N 0 0 345.403 -0.065 50 30 EBEARN CNC(=O)CN1CCN(c2ncnc3c2cnn3CCC#N)CC1 ZINC000065534371 381475107 /nfs/dbraw/zinc/47/51/07/381475107.db2.gz LOGIGGQWHKNZNP-UHFFFAOYSA-N 0 0 328.380 -0.392 50 30 EBEARN Cc1ccn(CCNc2c(=O)c(=O)c2N2CCN(CCC#N)CC2)n1 ZINC000101693236 382046077 /nfs/dbraw/zinc/04/60/77/382046077.db2.gz QRYTUORFEUSQSV-UHFFFAOYSA-N 0 0 342.403 -0.065 50 30 EBEARN C=CCn1cnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000006589838 258044673 /nfs/dbraw/zinc/04/46/73/258044673.db2.gz WMUCBWRSGTZTOH-UHFFFAOYSA-N 0 0 336.377 -0.581 50 30 EBEARN CN(Cc1cccs1)C(=O)Cn1c(=O)c(C#N)cn(CCO)c1=O ZINC000585122940 419288161 /nfs/dbraw/zinc/28/81/61/419288161.db2.gz JYUVQGPRSGGLQH-UHFFFAOYSA-N 0 0 348.384 -0.406 50 30 EBEARN COC(=O)c1ccc(Cn2c(=O)c(C#N)cn(CCO)c2=O)cc1F ZINC000585132893 419288869 /nfs/dbraw/zinc/28/88/69/419288869.db2.gz DXDJTYZCKSJIAE-UHFFFAOYSA-N 0 0 347.302 -0.152 50 30 EBEARN COc1ccnc(N2CCN(CCC(=O)N(CC#N)CC#N)CC2)n1 ZINC000069533700 420952271 /nfs/dbraw/zinc/95/22/71/420952271.db2.gz JLFDTUBNKJQQHZ-UHFFFAOYSA-N 0 0 343.391 -0.127 50 30 EBEARN COCCN(CCC#N)S(=O)(=O)N1CC[C@@]2(CNC(=O)C2)C1 ZINC000252484801 523690315 /nfs/dbraw/zinc/69/03/15/523690315.db2.gz GIDQNZHJGWKKOM-CYBMUJFWSA-N 0 0 330.410 -0.695 50 30 EBEARN N#CCC1(O)CN(c2ncnc3c2ncn3C[C@@H](O)[C@H]2CCCO2)C1 ZINC000888097467 582605636 /nfs/dbraw/zinc/60/56/36/582605636.db2.gz JGNHRGUCRIHHFZ-VXGBXAGGSA-N 0 0 344.375 -0.169 50 30 EBEARN C[NH+](C)C[C@@H]1COC2(O1)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-] ZINC000100288862 649973747 /nfs/dbraw/zinc/97/37/47/649973747.db2.gz NNJPFTZLWOFTKR-MRVPVSSYSA-N 0 0 330.253 -0.665 50 30 EBEARN N#Cc1ccccc1OCc1ccc(C(=O)NC(C(N)=O)C(N)=O)o1 ZINC000051348806 214090240 /nfs/dbraw/zinc/09/02/40/214090240.db2.gz NUOTXIALIYSVRC-UHFFFAOYSA-N 0 0 342.311 -0.201 50 30 EBEARN N#Cc1ccc(N2CCN(C(=O)CC[C@H]3NC(=O)NC3=O)CC2)nc1 ZINC000097915165 219059373 /nfs/dbraw/zinc/05/93/73/219059373.db2.gz KREXCPMDTARRBR-GFCCVEGCSA-N 0 0 342.359 -0.410 50 30 EBEARN N#Cc1ccc(CN2CCN(C(=O)CN3C(=O)CNC3=O)CC2)cc1 ZINC000065553448 214958954 /nfs/dbraw/zinc/95/89/54/214958954.db2.gz NBHXNXNVZRPHGE-UHFFFAOYSA-N 0 0 341.371 -0.246 50 30 EBEARN Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N ZINC000003951217 210094385 /nfs/dbraw/zinc/09/43/85/210094385.db2.gz GROMEQPXDKRRIE-UHFFFAOYSA-N 0 0 333.391 -0.784 50 30 investigational EBEARN Cn1nnnc1SCCn1ccc2[nH]c(=O)c(C#N)cc2c1=O ZINC000067673270 215177193 /nfs/dbraw/zinc/17/71/93/215177193.db2.gz UQPFCPHRNDBPTL-UHFFFAOYSA-N 0 0 329.345 -0.123 50 30 EBEARN Cn1c(=O)c(C#N)c(N2CCO[C@H](Cn3cccn3)C2)n(C)c1=O ZINC000069385519 215396558 /nfs/dbraw/zinc/39/65/58/215396558.db2.gz BMEXXNMPHXQRBA-NSHDSACASA-N 0 0 330.348 -0.942 50 30 EBEARN C#CCNC(=O)CNC(=O)C(=O)Nc1cc(OC)c(OC)cc1F ZINC000071886089 375874890 /nfs/dbraw/zinc/87/48/90/375874890.db2.gz RBZGLUWAMOJGKA-UHFFFAOYSA-N 0 0 337.307 -0.353 50 30 EBEARN N#CCCn1ncc2c1ncnc2N1CCN(S(N)(=O)=O)CC1 ZINC000065575206 377018889 /nfs/dbraw/zinc/01/88/89/377018889.db2.gz NTFXBFJRBMWEKM-UHFFFAOYSA-N 0 0 336.381 -0.935 50 30 EBEARN C#CCNC(=O)C1CCN(Cc2nc3c(cnn3C)c(=O)[nH]2)CC1 ZINC000065415506 379079631 /nfs/dbraw/zinc/07/96/31/379079631.db2.gz UXVIYRRNRNFHFM-UHFFFAOYSA-N 0 0 328.376 -0.382 50 30 EBEARN CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)Cc1cccc(C#N)c1 ZINC000026323595 380619259 /nfs/dbraw/zinc/61/92/59/380619259.db2.gz ZZUJGWWQTYAKEC-UHFFFAOYSA-N 0 0 341.371 -0.147 50 30 EBEARN CN(C)S(=O)(=O)N[C@@H]1CCN(Cc2cc(C#N)n(C)c2)C[C@H]1O ZINC000299793215 258098936 /nfs/dbraw/zinc/09/89/36/258098936.db2.gz HMEJXRLKBREGFN-ZIAGYGMSSA-N 0 0 341.437 -0.772 50 30 EBEARN C#CCN(CC=C)C(=O)CCCn1nnnc1CN1CCOCC1 ZINC000014967472 518257268 /nfs/dbraw/zinc/25/72/68/518257268.db2.gz VSUZAGRNTKOMQI-UHFFFAOYSA-N 0 0 332.408 -0.067 50 30 EBEARN CN1C[C@H](NC(=O)NCC2CCN(S(C)(=O)=O)CC2)CCC1=O ZINC000328674357 545665881 /nfs/dbraw/zinc/66/58/81/545665881.db2.gz JTNBGOCPLGWOBI-GFCCVEGCSA-N 0 0 346.453 -0.218 50 30 EBEARN C#CCN1CCCN(C(=O)CN(C)c2ncnc3nc[nH]c32)CC1 ZINC000585117887 1128139006 /nfs/dbraw/zinc/13/90/06/1128139006.db2.gz WXNUYMOHMCQPSB-UHFFFAOYSA-N 0 0 327.392 -0.043 50 30 EBEARN N#Cc1ccc(N2CCN(C(=O)[C@H]3CCC(=O)NC(=O)N3)CC2)nc1 ZINC000097632065 219042951 /nfs/dbraw/zinc/04/29/51/219042951.db2.gz DWOZIVBODDDRNW-GFCCVEGCSA-N 0 0 342.359 -0.410 50 30 EBEARN C[C@@H]1CN(C(=O)CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1 ZINC000052445336 214129422 /nfs/dbraw/zinc/12/94/22/214129422.db2.gz WUPXVDAEAPLXDH-GHMZBOCLSA-N 0 0 349.391 -0.607 50 30 EBEARN N#Cc1ccc(NC(=O)COCC(=O)N2CCN(C=O)CC2)cc1 ZINC000004699884 210251963 /nfs/dbraw/zinc/25/19/63/210251963.db2.gz OTBCBVHKOMYPJJ-UHFFFAOYSA-N 0 0 330.344 -0.186 50 30 EBEARN N#Cc1cccnc1N1CCN(C(=O)CN2CCOCC2)C[C@H](O)C1 ZINC000097772756 219055355 /nfs/dbraw/zinc/05/53/55/219055355.db2.gz QMXOKCIEORYDOA-HNNXBMFYSA-N 0 0 345.403 -0.705 50 30 EBEARN CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000100056640 219090239 /nfs/dbraw/zinc/09/02/39/219090239.db2.gz GCRLIVCNZWDCDE-SDADXPQNSA-N 0 0 335.441 -0.369 50 30 EBEARN CN(Cc1nnc2n1CCCCC2)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000045802492 213757897 /nfs/dbraw/zinc/75/78/97/213757897.db2.gz SZONCVCNCIDDMB-UHFFFAOYSA-N 0 0 343.391 -0.090 50 30 EBEARN Cc1nc(C2=C(N)N([C@@H]3CS(=O)(=O)C[C@H]3O)CC2=O)sc1C ZINC000104078784 219345343 /nfs/dbraw/zinc/34/53/43/219345343.db2.gz YHVDNRMATMVUFI-PSASIEDQSA-N 0 0 343.430 -0.570 50 30 EBEARN Cc1csc(C2=C(N)N([C@@H]3CS(=O)(=O)C[C@H]3O)CC2=O)n1 ZINC000104081325 219346099 /nfs/dbraw/zinc/34/60/99/219346099.db2.gz AUSYBWLPBIVMTI-VXNVDRBHSA-N 0 0 329.403 -0.879 50 30 EBEARN O=C(Cn1cnnn1)Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1 ZINC000035335128 213021877 /nfs/dbraw/zinc/02/18/77/213021877.db2.gz UJJHGPGGGPLQPU-UHFFFAOYSA-N 0 0 349.376 -0.218 50 30 EBEARN Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000002560668 375885791 /nfs/dbraw/zinc/88/57/91/375885791.db2.gz SLTWQHUEZWYAOI-LLVKDONJSA-N 0 0 328.394 -0.220 50 30 EBEARN N#CCC[C@H](C#N)CN1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000032772188 375977170 /nfs/dbraw/zinc/97/71/70/375977170.db2.gz RUYOHFXUGMBKLW-CQSZACIVSA-N 0 0 341.437 -0.375 50 30 EBEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CCOC)n(C)c1=O ZINC000008725120 376419485 /nfs/dbraw/zinc/41/94/85/376419485.db2.gz LOOPICHUVKSVFX-UHFFFAOYSA-N 0 0 332.364 -0.075 50 30 EBEARN Cc1cc(NC(=O)Cn2cnc(C#N)n2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000014144507 376546726 /nfs/dbraw/zinc/54/67/26/376546726.db2.gz OQDFBWHKNJNBPX-SNVBAGLBSA-N 0 0 349.376 -0.347 50 30 EBEARN Cn1c(CNc2c(C#N)c(=O)n(C)c(=O)n2C)nnc1C1CCC1 ZINC000133956692 376969233 /nfs/dbraw/zinc/96/92/33/376969233.db2.gz PSQKKVXUHVFGKG-UHFFFAOYSA-N 0 0 329.364 -0.036 50 30 EBEARN Cn1c(N=NCc2ccc(O)c(O)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005343857 377154113 /nfs/dbraw/zinc/15/41/13/377154113.db2.gz UMZSGQWAXDMWAE-FRKPEAEDSA-N 0 0 344.331 -0.172 50 30 EBEARN CN1C(=O)c2ccc(S(=O)(=O)N3CCN(CC#N)CC3)cc2C1=O ZINC000065625822 379142893 /nfs/dbraw/zinc/14/28/93/379142893.db2.gz KMNLBIJPJOZDCV-UHFFFAOYSA-N 0 0 348.384 -0.258 50 30 EBEARN N#Cc1ccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000095383346 218315370 /nfs/dbraw/zinc/31/53/70/218315370.db2.gz HPFDWKSMJJOFSJ-CVEARBPZSA-N 0 0 335.429 -0.166 50 30 EBEARN C#CCNC(=O)COC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 ZINC000007772034 380097366 /nfs/dbraw/zinc/09/73/66/380097366.db2.gz KFOYZJMTQXZPGQ-JTQLQIEISA-N 0 0 349.368 -0.594 50 30 EBEARN C[C@]1(NC(=S)N[C@@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1 ZINC000334158982 419351736 /nfs/dbraw/zinc/35/17/36/419351736.db2.gz POMGUKXHIWYRGJ-SCZZXKLOSA-P 0 0 327.473 -0.228 50 30 EBEARN C#C[C@@H](C)NC(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1 ZINC000952879859 803808234 /nfs/dbraw/zinc/80/82/34/803808234.db2.gz SNNUJEOOHBOIDM-SNVBAGLBSA-N 0 0 336.439 -0.692 50 30 EBEARN C=CCN1C[C@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3C)CC1=O ZINC000952961137 803809708 /nfs/dbraw/zinc/80/97/08/803809708.db2.gz NMCLZJGHTUSALV-GFCCVEGCSA-N 0 0 348.403 -0.094 50 30 EBEARN N#Cc1ccc(N2CCN(C(=O)[C@@H]3CCC(=O)NC(=O)N3)CC2)nc1 ZINC000097632064 219042992 /nfs/dbraw/zinc/04/29/92/219042992.db2.gz DWOZIVBODDDRNW-LBPRGKRZSA-N 0 0 342.359 -0.410 50 30 EBEARN N#Cc1ccc(N2CCN(C(=O)CC[C@@H]3NC(=O)NC3=O)CC2)nc1 ZINC000097915166 219059407 /nfs/dbraw/zinc/05/94/07/219059407.db2.gz KREXCPMDTARRBR-LBPRGKRZSA-N 0 0 342.359 -0.410 50 30 EBEARN C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)N2CCNC2=O)C1=O ZINC000058290057 214531875 /nfs/dbraw/zinc/53/18/75/214531875.db2.gz SNDBEPICYZEILH-INIZCTEOSA-N 0 0 341.327 -0.123 50 30 EBEARN O=C(Nc1nn[nH]n1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000082087509 217462404 /nfs/dbraw/zinc/46/24/04/217462404.db2.gz CLTPTCZOAURQPC-UHFFFAOYSA-N 0 0 338.349 -0.143 50 30 EBEARN COc1cc(/C=N/n2nnnc2N)ccc1OCc1c(C)no[n+]1[O-] ZINC000002939059 375888549 /nfs/dbraw/zinc/88/85/49/375888549.db2.gz JAJHGXPHZRGSGC-GIDUJCDVSA-N 0 0 346.307 -0.345 50 30 EBEARN Cn1c(=O)c(C#N)c(N2CCN(Cc3ccccn3)CC2)n(C)c1=O ZINC000022195487 376264263 /nfs/dbraw/zinc/26/42/63/376264263.db2.gz RJDSIRHMAYRJSL-UHFFFAOYSA-N 0 0 340.387 -0.327 50 30 EBEARN Cn1cc(C#N)c(=O)n(CC(=O)Nc2sccc2C(N)=O)c1=O ZINC000014076681 376539216 /nfs/dbraw/zinc/53/92/16/376539216.db2.gz QCEOBGUEAREPOR-UHFFFAOYSA-N 0 0 333.329 -0.782 50 30 EBEARN Cn1c(NCCNC(=O)c2ccccc2)c(C#N)c(=O)n(C)c1=O ZINC000024205690 377006833 /nfs/dbraw/zinc/00/68/33/377006833.db2.gz SSXOEZCFEMFPFI-UHFFFAOYSA-N 0 0 327.344 -0.202 50 30 EBEARN Cn1c2nc(N=NCc3ccccc3O)n(CCO)c2c(=O)[nH]c1=O ZINC000005217481 377078446 /nfs/dbraw/zinc/07/84/46/377078446.db2.gz DBXWPIVKWVRANW-LZYBPNLTSA-N 0 0 344.331 -0.433 50 30 EBEARN CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000584890689 379122056 /nfs/dbraw/zinc/12/20/56/379122056.db2.gz PFRDRTZDHNBIAU-DGCLKSJQSA-N 0 0 341.385 -0.056 50 30 EBEARN CNC(=O)CC[C@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000253418232 379116044 /nfs/dbraw/zinc/11/60/44/379116044.db2.gz IWLGWSCWEZIVGI-LLVKDONJSA-N 0 0 333.392 -0.159 50 30 EBEARN CC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000069967505 379992281 /nfs/dbraw/zinc/99/22/81/379992281.db2.gz ATBOVWYYZUSEAK-KBPBESRZSA-N 0 0 345.403 -0.065 50 30 EBEARN C=CCn1c(SC[C@H](O)CO)nc2c1c(=O)n(C)c(=O)n2C ZINC000000287483 381583074 /nfs/dbraw/zinc/58/30/74/381583074.db2.gz CLEBXBBNWSTQEX-MRVPVSSYSA-N 0 0 326.378 -0.935 50 30 EBEARN C#CCNC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1 ZINC000007021514 382155242 /nfs/dbraw/zinc/15/52/42/382155242.db2.gz YOSINRRGMCALFA-UHFFFAOYSA-N 0 0 340.357 -0.491 50 30 EBEARN CN(C)C(=O)CN1CC[C@@H](NC(=O)c2cccc(C#N)c2)[C@H](O)C1 ZINC000299799892 258103698 /nfs/dbraw/zinc/10/36/98/258103698.db2.gz VCBDZQPGYACUNU-HUUCEWRRSA-N 0 0 330.388 -0.189 50 30 EBEARN Cn1c(=O)c(C#N)c(N2CCN(C(=O)c3ccco3)CC2)n(C)c1=O ZINC000012861002 135698584 /nfs/dbraw/zinc/69/85/84/135698584.db2.gz PWWPJZFLWOFUCR-UHFFFAOYSA-N 0 0 343.343 -0.489 50 30 EBEARN CC(C)NS(=O)(=O)c1ccc2c(c1)C(=NNC(N)=S)C(=O)N2 ZINC000334163630 420938306 /nfs/dbraw/zinc/93/83/06/420938306.db2.gz ZHMUIVGQRAYZHV-UHFFFAOYSA-N 0 0 341.418 -0.137 50 30 EBEARN Cc1cc(CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)no1 ZINC000054368721 214234937 /nfs/dbraw/zinc/23/49/37/214234937.db2.gz ADYMZURKDVJUJU-UHFFFAOYSA-N 0 0 344.375 -0.426 50 30 EBEARN CCOC(=O)N1CCN(S(=O)(=O)N2CCN(CC#N)CC2)CC1 ZINC000069351779 215386723 /nfs/dbraw/zinc/38/67/23/215386723.db2.gz APMPQHZQSVIBLD-UHFFFAOYSA-N 0 0 345.425 -0.854 50 30 EBEARN COCCNC(=O)C(=O)NCC1CCN(c2nccnc2C#N)CC1 ZINC000206606872 241046242 /nfs/dbraw/zinc/04/62/42/241046242.db2.gz HLWAPSXKGQUGJB-UHFFFAOYSA-N 0 0 346.391 -0.557 50 30 EBEARN CCOC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC#N ZINC000006265571 375908666 /nfs/dbraw/zinc/90/86/66/375908666.db2.gz WJWORSUVEYTHDB-UHFFFAOYSA-N 0 0 337.361 -0.388 50 30 EBEARN C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1C[C@@H](C)O[C@H](C)C1 ZINC000025501477 379187422 /nfs/dbraw/zinc/18/74/22/379187422.db2.gz SWPDXCMLVJLPBJ-QJPTWQEYSA-N 0 0 335.408 -0.135 50 30 EBEARN Cn1c(=O)c(C#N)c(N2CCCC[C@H]2Cn2cncn2)n(C)c1=O ZINC000071859616 379357523 /nfs/dbraw/zinc/35/75/23/379357523.db2.gz WOAUUHDRZNFGQS-NSHDSACASA-N 0 0 329.364 -0.394 50 30 EBEARN CC[C@@](C)(CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCOCC1 ZINC000029620320 379672895 /nfs/dbraw/zinc/67/28/95/379672895.db2.gz OTKJETOKVOKKQV-INIZCTEOSA-N 0 0 335.408 -0.132 50 30 EBEARN N#Cc1ccccc1OCC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000008388929 379761327 /nfs/dbraw/zinc/76/13/27/379761327.db2.gz VHNOYPRWUWROSR-LLVKDONJSA-N 0 0 337.357 -0.050 50 30 EBEARN CC(=O)N1CCC[C@H]1[C@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000069967512 379992555 /nfs/dbraw/zinc/99/25/55/379992555.db2.gz ATBOVWYYZUSEAK-UONOGXRCSA-N 0 0 345.403 -0.065 50 30 EBEARN C#CCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)CC1 ZINC000090445312 381195244 /nfs/dbraw/zinc/19/52/44/381195244.db2.gz JNILCGUDEGVVNB-UHFFFAOYSA-N 0 0 348.384 -0.844 50 30 EBEARN C#CCNC(=O)CN(CC(=O)NCC#C)Cc1ccccc1OC ZINC000032831212 418954720 /nfs/dbraw/zinc/95/47/20/418954720.db2.gz VSBAYXSPMUVTDZ-UHFFFAOYSA-N 0 0 327.384 -0.004 50 30 EBEARN C=CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)CC)CC2)CC1=O ZINC000820474848 803786399 /nfs/dbraw/zinc/78/63/99/803786399.db2.gz LNPPRIMSSQWKFS-LBPRGKRZSA-N 0 0 329.422 -0.485 50 30 EBEARN C=CCn1c(C)c(C)n2c1nc1c2c(=O)n(CC(N)=O)c(=O)n1C ZINC000004314394 210167327 /nfs/dbraw/zinc/16/73/27/210167327.db2.gz VUYZIDCEPUEABL-UHFFFAOYSA-N 0 0 330.348 -0.562 50 30 EBEARN Cc1ccc(S(=O)(=O)NCC(=O)ON2C(=O)CCC2=O)cc1 ZINC000002526303 375885569 /nfs/dbraw/zinc/88/55/69/375885569.db2.gz NTDCTADMSAKZGL-UHFFFAOYSA-N 0 0 326.330 -0.119 50 30 EBEARN N#Cc1ccnc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 ZINC000043590054 376042996 /nfs/dbraw/zinc/04/29/96/376042996.db2.gz LFJVFQPILKRFAO-UHFFFAOYSA-N 0 0 337.405 -0.348 50 30 EBEARN Cc1ccncc1N1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 ZINC000408172864 376401828 /nfs/dbraw/zinc/40/18/28/376401828.db2.gz BGHMNJSQXXQUSW-UHFFFAOYSA-N 0 0 340.387 -0.014 50 30 EBEARN Cc1cc(NC(=O)Cn2cnc(C#N)n2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000014144508 376547316 /nfs/dbraw/zinc/54/73/16/376547316.db2.gz OQDFBWHKNJNBPX-JTQLQIEISA-N 0 0 349.376 -0.347 50 30 EBEARN C=CCNC(=O)[C@@H]1CCCN(S(C)(=O)=O)CCC(=O)NCC1 ZINC000257179274 376624384 /nfs/dbraw/zinc/62/43/84/376624384.db2.gz IHROPGXKTBECBA-GFCCVEGCSA-N 0 0 331.438 -0.143 50 30 EBEARN CNC(=O)CC[C@@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000253418235 379115961 /nfs/dbraw/zinc/11/59/61/379115961.db2.gz IWLGWSCWEZIVGI-NSHDSACASA-N 0 0 333.392 -0.159 50 30 EBEARN N#Cc1ccccc1CN1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000095356093 218289021 /nfs/dbraw/zinc/28/90/21/218289021.db2.gz ZKBUYZYLBREMPR-CVEARBPZSA-N 0 0 335.429 -0.166 50 30 EBEARN O=C(NCCN(CCO)C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000328592007 379474784 /nfs/dbraw/zinc/47/47/84/379474784.db2.gz MXAVDSWWUBRKIW-IMSYWVGJSA-N 0 0 330.297 -0.906 50 30 EBEARN C=CCNC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccccc1 ZINC000008848786 211010361 /nfs/dbraw/zinc/01/03/61/211010361.db2.gz TXNCPKLTIFWFJD-UHFFFAOYSA-N 0 0 327.344 -0.141 50 30 EBEARN CN(Cc1ccc(C(N)=O)cc1)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000029527912 379671353 /nfs/dbraw/zinc/67/13/53/379671353.db2.gz BGWMOIZVUIMDRC-UHFFFAOYSA-N 0 0 327.344 -0.309 50 30 EBEARN CCOC(=O)CON=C(C(=O)Nc1nnn(C)c1C)c1cc[nH]n1 ZINC000606443996 379725331 /nfs/dbraw/zinc/72/53/31/379725331.db2.gz JGFGNEFORLSFHW-UHFFFAOYSA-N 0 0 335.324 -0.231 50 30 EBEARN CN1CCN(c2ccc(C=Nn3nnnc3N)cc2[N+](=O)[O-])CC1 ZINC000252629413 380129974 /nfs/dbraw/zinc/12/99/74/380129974.db2.gz UFHRSKOAXHUFJU-UHFFFAOYSA-N 0 0 331.340 -0.203 50 30 EBEARN O=P(C(=NO)N1CCOCC1)(N1CCOCC1)N1CCOCC1 ZINC000263621568 380781078 /nfs/dbraw/zinc/78/10/78/380781078.db2.gz XGDDEGGTVMIJMT-UHFFFAOYSA-N 0 0 348.340 -0.079 50 30 EBEARN C[C@H](CNC(=O)N1CC[C@@H](S(C)(=O)=O)C1)CN1CCOCC1 ZINC000330408946 380820705 /nfs/dbraw/zinc/82/07/05/380820705.db2.gz XYMPWVUZZMIXLM-CHWSQXEVSA-N 0 0 333.454 -0.012 50 30 EBEARN CN1CC(=O)N2CCN(Cc3ccc(C#CCO)s3)C[C@@H]2C1=O ZINC000065373538 380987829 /nfs/dbraw/zinc/98/78/29/380987829.db2.gz MXJPUAHYZXMTQY-CQSZACIVSA-N 0 0 333.413 -0.423 50 30 EBEARN N#Cc1c[nH]c(C(=O)N2CCN(c3cc(N)ncn3)C[C@@H](O)C2)c1 ZINC000097594917 219037003 /nfs/dbraw/zinc/03/70/03/219037003.db2.gz QXNQVIJOPOOWST-LLVKDONJSA-N 0 0 327.348 -0.418 50 30 EBEARN COC(=O)c1oc(Cn2c(=O)c(C#N)cn(CCO)c2=O)cc1C ZINC000585122877 419288565 /nfs/dbraw/zinc/28/85/65/419288565.db2.gz FLUZKCBMBAOLBQ-UHFFFAOYSA-N 0 0 333.300 -0.390 50 30 EBEARN Cn1cc(C#N)cc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NS(C)(=O)=O ZINC000223545060 419646187 /nfs/dbraw/zinc/64/61/87/419646187.db2.gz OLEPFGXQBJHOJR-GWNIPJSYSA-N 0 0 338.389 -0.668 50 30 EBEARN CCOC(=O)/C=c1/s/c(=C(/C#N)C(N)=O)n(-c2ccccc2)c1=O ZINC000000554898 276272428 /nfs/dbraw/zinc/27/24/28/276272428.db2.gz MMFAXHKSHVHXKS-VRDXCEGKSA-N 0 0 343.364 -0.598 50 30 EBEARN C[C@H]1CN(C(=O)CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1 ZINC000052445334 214129721 /nfs/dbraw/zinc/12/97/21/214129721.db2.gz WUPXVDAEAPLXDH-QWRGUYRKSA-N 0 0 349.391 -0.607 50 30 EBEARN N#Cc1ccc(CS(=O)(=O)CC(=O)N2CC[C@H](C(N)=O)C2)cc1 ZINC000053894919 214204247 /nfs/dbraw/zinc/20/42/47/214204247.db2.gz JLMZGNGNLHNGRK-ZDUSSCGKSA-N 0 0 335.385 -0.193 50 30 EBEARN COC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)OC(C)(C)C ZINC000097756730 219054742 /nfs/dbraw/zinc/05/47/42/219054742.db2.gz MIRNNUQYERIALJ-MRVPVSSYSA-N 0 0 333.345 -0.071 50 30 EBEARN N#Cc1ccccc1NC(=O)COC(=O)c1[nH]c(=O)[nH]c(=O)c1N ZINC000003339657 210012127 /nfs/dbraw/zinc/01/21/27/210012127.db2.gz SHBVDGYSFKTRKK-UHFFFAOYSA-N 0 0 329.272 -0.687 50 30 EBEARN C=CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000032777742 212841098 /nfs/dbraw/zinc/84/10/98/212841098.db2.gz UBPSTBKEVBZTDF-ZDUSSCGKSA-N 0 0 330.454 -0.365 50 30 EBEARN Cc1cc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n(C)n1 ZINC000029425737 212665943 /nfs/dbraw/zinc/66/59/43/212665943.db2.gz DFFHZPJDSDQMRB-UHFFFAOYSA-N 0 0 328.332 -0.492 50 30 EBEARN COC(=O)c1cc(C#N)c(=O)n(Cc2nc(N)nc(N(C)C)n2)c1 ZINC000023107666 212348691 /nfs/dbraw/zinc/34/86/91/212348691.db2.gz ZPDFLVYFOPHPFO-UHFFFAOYSA-N 0 0 329.320 -0.612 50 30 EBEARN Cn1nc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)ccc1=O ZINC000225798306 242040603 /nfs/dbraw/zinc/04/06/03/242040603.db2.gz LWIYAOKIRNJRKQ-JTQLQIEISA-N 0 0 326.316 -0.265 50 30 EBEARN O=C1Nc2ccccc2/C1=N\NC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000005650256 375906172 /nfs/dbraw/zinc/90/61/72/375906172.db2.gz QJSWMAGRGDBRDI-MRVPVSSYSA-N 0 0 338.414 -0.006 50 30 EBEARN C#CCNC(=O)CN1CCCN(S(=O)(=O)N2CCCC2)CC1 ZINC000071914095 375915297 /nfs/dbraw/zinc/91/52/97/375915297.db2.gz JEZXXDYBSVLOGG-UHFFFAOYSA-N 0 0 328.438 -0.916 50 30 EBEARN N#Cc1ccnc(N2CCN(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c1 ZINC000042869286 379355432 /nfs/dbraw/zinc/35/54/32/379355432.db2.gz OYSDNGOYOKETGI-ZDUSSCGKSA-N 0 0 349.416 -0.028 50 30 EBEARN CN1CC(=O)N(CC(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1=O ZINC000047435186 381536681 /nfs/dbraw/zinc/53/66/81/381536681.db2.gz IOGQLXUHGXULOF-UHFFFAOYSA-N 0 0 342.359 -0.504 50 30 EBEARN N#Cc1ncn(CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)n1 ZINC000012863235 381971263 /nfs/dbraw/zinc/97/12/63/381971263.db2.gz ADLXKTWSXNSJCT-UHFFFAOYSA-N 0 0 332.345 -0.614 50 30 EBEARN N#CC1(C(=O)N2CCN(c3cc(N)ncn3)C[C@@H](O)C2)CCOCC1 ZINC000097600917 219038846 /nfs/dbraw/zinc/03/88/46/219038846.db2.gz XAHGZHMMIYIDPF-GFCCVEGCSA-N 0 0 346.391 -0.611 50 30 EBEARN CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)Cc3cccc(C#N)c3)C2)C1 ZINC000685941318 545833207 /nfs/dbraw/zinc/83/32/07/545833207.db2.gz CKGHACBOYQYTGH-AWEZNQCLSA-N 0 0 340.383 -0.094 50 30 EBEARN C=CCONC(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1 ZINC000952878134 803808562 /nfs/dbraw/zinc/80/85/62/803808562.db2.gz AHGGUJVHJUVNNG-UHFFFAOYSA-N 0 0 340.427 -0.596 50 30 EBEARN C=CCNC(=O)NC(=O)COC(=O)c1ccc(-n2cnnn2)cc1 ZINC000003445745 210041838 /nfs/dbraw/zinc/04/18/38/210041838.db2.gz WTSXLFKWOYAVLH-UHFFFAOYSA-N 0 0 330.304 -0.169 50 30 EBEARN CS(=O)(=O)OCc1nc2c(nnn2C[C@@H]2CCCO2)c(N)n1 ZINC000071257085 215747934 /nfs/dbraw/zinc/74/79/34/215747934.db2.gz YBHABKJDGGADDB-ZETCQYMHSA-N 0 0 328.354 -0.541 50 30 EBEARN C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1C[C@@H](C)O[C@H](C)C1 ZINC000025501486 212484015 /nfs/dbraw/zinc/48/40/15/212484015.db2.gz SWPDXCMLVJLPBJ-IJLUTSLNSA-N 0 0 335.408 -0.135 50 30 EBEARN C=C(C)Cn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020026462 212094728 /nfs/dbraw/zinc/09/47/28/212094728.db2.gz TWULISJUMHUJHO-UHFFFAOYSA-N 0 0 333.392 -0.158 50 30 EBEARN C=CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000079428 376419319 /nfs/dbraw/zinc/41/93/19/376419319.db2.gz IPWXHBIWJCCHLA-UHFFFAOYSA-N 0 0 332.364 -0.689 50 30 EBEARN Cc1ccc(S(=O)(=O)N2CCN(C(N)=N[N+](=O)[O-])CC2)cc1 ZINC000005150618 376806354 /nfs/dbraw/zinc/80/63/54/376806354.db2.gz ITCBQKIURGSDEL-UHFFFAOYSA-N 0 0 327.366 -0.192 50 30 EBEARN C=CCN1C(=O)[N-]C(=O)C(=C(CC)NCCN2CC[NH2+]CC2)C1=O ZINC000000530941 377470492 /nfs/dbraw/zinc/47/04/92/377470492.db2.gz VFVOQDVAJQMSRL-OUKQBFOZSA-N 0 0 335.408 -0.590 50 30 EBEARN CCCCn1c(N)c(N(CC)CC(=O)NCCC#N)c(=O)[nH]c1=O ZINC000024956267 378458504 /nfs/dbraw/zinc/45/85/04/378458504.db2.gz RBXGIWIEXDODHT-UHFFFAOYSA-N 0 0 336.396 -0.225 50 30 EBEARN N#CCC[C@@H](C#N)CN1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000032772187 378497184 /nfs/dbraw/zinc/49/71/84/378497184.db2.gz RUYOHFXUGMBKLW-AWEZNQCLSA-N 0 0 341.437 -0.375 50 30 EBEARN N#Cc1cccnc1N1CCN(C(=O)CC[C@H]2NC(=O)NC2=O)CC1 ZINC000091585779 218024493 /nfs/dbraw/zinc/02/44/93/218024493.db2.gz BPSBJSXFVXYPLH-GFCCVEGCSA-N 0 0 342.359 -0.410 50 30 EBEARN N#Cc1cccnc1N1CCCN(C(=O)CN2C(=O)CNC2=O)CC1 ZINC000065532629 379106622 /nfs/dbraw/zinc/10/66/22/379106622.db2.gz PSMRYHNVCYSARN-UHFFFAOYSA-N 0 0 342.359 -0.456 50 30 EBEARN Cn1c(=O)c(C#N)c(N2CCN(C(=O)C3CCCC3)CC2)n(C)c1=O ZINC000029528883 379670702 /nfs/dbraw/zinc/67/07/02/379670702.db2.gz RSOWPDMATKRAAF-UHFFFAOYSA-N 0 0 345.403 -0.206 50 30 EBEARN Cc1nnc2ccc(N3CCN(CC(=O)N(C)CCC#N)CC3)nn12 ZINC000069875028 379984732 /nfs/dbraw/zinc/98/47/32/379984732.db2.gz JEOOGLPCTOHHAH-UHFFFAOYSA-N 0 0 342.407 -0.073 50 30 EBEARN C=CC[N@H+]1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@]2(C(=O)[O-])C1 ZINC000091757059 380933076 /nfs/dbraw/zinc/93/30/76/380933076.db2.gz UBTMOEQEKLVDGV-BXUZGUMPSA-N 0 0 340.405 -0.387 50 30 EBEARN C[C@H](C(=O)N1CCCC1)N1CCN(C(=O)NCc2ncn(C)n2)CC1 ZINC000329012437 381582081 /nfs/dbraw/zinc/58/20/81/381582081.db2.gz OXNRWMCRVSOBME-CYBMUJFWSA-N 0 0 349.439 -0.142 50 30 EBEARN O=C(CCCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O ZINC000100256849 418945140 /nfs/dbraw/zinc/94/51/40/418945140.db2.gz LZZXZDMVRZJZST-UHFFFAOYSA-N 0 0 340.288 -0.239 50 30 EBEARN N#CCN(CC#N)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000058194316 419004533 /nfs/dbraw/zinc/00/45/33/419004533.db2.gz AFCTVQLKIXFOSB-SNVBAGLBSA-N 0 0 337.361 -0.972 50 30 EBEARN Cn1nnc(-c2ccc(OCC(=O)ON3C(=O)CCC3=O)cc2)n1 ZINC000334160534 419008918 /nfs/dbraw/zinc/00/89/18/419008918.db2.gz GZQFXMPVYFPKMW-UHFFFAOYSA-N 0 0 331.288 -0.137 50 30 EBEARN CNS(=O)(=O)CC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 ZINC000083089311 419082844 /nfs/dbraw/zinc/08/28/44/419082844.db2.gz MINBCDPYDBTPCI-AWEZNQCLSA-N 0 0 336.417 -0.228 50 30 EBEARN N#C[C@H]1CN(C(=O)NCCS(=O)(=O)NCC2CCC2)CCO1 ZINC000069465861 420951805 /nfs/dbraw/zinc/95/18/05/420951805.db2.gz TTWOIFLSASPGAT-LBPRGKRZSA-N 0 0 330.410 -0.360 50 30 EBEARN N#Cc1ccnc(N2CCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)c1 ZINC000031080148 420947586 /nfs/dbraw/zinc/94/75/86/420947586.db2.gz ZKHTXWJZBBKHDK-UHFFFAOYSA-N 0 0 340.343 -0.848 50 30 EBEARN C=CCN1C[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3C)CC1=O ZINC000952961138 803809658 /nfs/dbraw/zinc/80/96/58/803809658.db2.gz NMCLZJGHTUSALV-LBPRGKRZSA-N 0 0 348.403 -0.094 50 30 EBEARN Cc1nnc(CN2CCN(C(=O)c3cc(C#N)c[nH]3)C[C@@H](O)C2)[nH]1 ZINC000097797251 219057456 /nfs/dbraw/zinc/05/74/56/219057456.db2.gz OVNZRVRUIXVCNQ-LBPRGKRZSA-N 0 0 329.364 -0.368 50 30 EBEARN CN1CCN(c2ccc(/C=N/n3nnnc3N)cc2[N+](=O)[O-])CC1 ZINC000008456368 375918966 /nfs/dbraw/zinc/91/89/66/375918966.db2.gz UFHRSKOAXHUFJU-OQLLNIDSSA-N 0 0 331.340 -0.203 50 30 EBEARN CN(C)C(=O)CN1CCN(c2ncnc3c2cnn3CCC#N)CC1 ZINC000097200162 376385118 /nfs/dbraw/zinc/38/51/18/376385118.db2.gz LBAIVOFIGFLTDO-UHFFFAOYSA-N 0 0 342.407 -0.050 50 30 EBEARN Cn1c2nc(N=NCc3ccc(O)cc3)n(CCO)c2c(=O)[nH]c1=O ZINC000005248572 377089980 /nfs/dbraw/zinc/08/99/80/377089980.db2.gz AONAQGBNKYFZDH-LZYBPNLTSA-N 0 0 344.331 -0.433 50 30 EBEARN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)C(=O)NCC)cc1 ZINC000011412833 211215401 /nfs/dbraw/zinc/21/54/01/211215401.db2.gz GIQNCBQKTQXIBQ-LLVKDONJSA-N 0 0 337.401 -0.148 50 30 EBEARN N#Cc1cccc(CN2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000095362971 218295194 /nfs/dbraw/zinc/29/51/94/218295194.db2.gz UGPBGDGJFQOGOJ-CVEARBPZSA-N 0 0 335.429 -0.166 50 30 EBEARN N#Cc1ccc(OCC(=O)NC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008388925 379762090 /nfs/dbraw/zinc/76/20/90/379762090.db2.gz NHARDHHUHOCVDP-NSHDSACASA-N 0 0 337.357 -0.050 50 30 EBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc(C)no2)c1=O ZINC000069900417 379986759 /nfs/dbraw/zinc/98/67/59/379986759.db2.gz OJGWIFDCWVNRNF-UHFFFAOYSA-N 0 0 347.331 -0.521 50 30 EBEARN C=CCN(CC(F)(F)F)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000058152576 380929516 /nfs/dbraw/zinc/92/95/16/380929516.db2.gz XNXXMHODJQLNKU-UHFFFAOYSA-N 0 0 341.311 -0.177 50 30 EBEARN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)C(=O)NCC)c1 ZINC000025681399 382094183 /nfs/dbraw/zinc/09/41/83/382094183.db2.gz VXITVUFKJOLZDA-LLVKDONJSA-N 0 0 337.401 -0.148 50 30 EBEARN C#CCNC(=O)Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O ZINC000026130859 382098516 /nfs/dbraw/zinc/09/85/16/382098516.db2.gz CPAFBUYWIABQDP-UHFFFAOYSA-N 0 0 340.261 -0.137 50 30 EBEARN CC(=O)OC[C@]12C(=O)C(=O)C(C)C[C@H]1O[C@@H]1[C@H](O)C[C@@]2(C)[C@]12CO2 ZINC000033650232 278219568 /nfs/dbraw/zinc/21/95/68/278219568.db2.gz IDGRYIRJIFKTAN-HTJQZXIKSA-N 0 0 338.356 -0.267 50 30 in-vitro EBEARN O=C(OCCN1CNC(=N[N+](=O)[O-])NC1)c1ccc([N+](=O)[O-])cc1 ZINC000027572258 526419536 /nfs/dbraw/zinc/41/95/36/526419536.db2.gz BMCXUCDYVKVCPY-UHFFFAOYSA-N 0 0 338.280 -0.291 50 30 EBEARN Nn1cnnc1N=NCc1ccc(CN=Nc2nncn2N)cc1 ZINC000098086392 527585588 /nfs/dbraw/zinc/58/55/88/527585588.db2.gz MWFJRDCPDLYPEH-IAGONARPSA-N 0 0 326.328 -0.811 50 30 EBEARN CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)C#CC3CCOCC3)C2)C1 ZINC000685941270 545833587 /nfs/dbraw/zinc/83/35/87/545833587.db2.gz BOWGOHDUPLHMOE-ZDUSSCGKSA-N 0 0 333.388 -0.778 50 30 EBEARN C[NH+](C)C[C@H]1COC2(O1)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-] ZINC000100288864 649973858 /nfs/dbraw/zinc/97/38/58/649973858.db2.gz NNJPFTZLWOFTKR-QMMMGPOBSA-N 0 0 330.253 -0.665 50 30 EBEARN C[C@@H]1CN(C(=O)CCNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1 ZINC000052445332 214129981 /nfs/dbraw/zinc/12/99/81/214129981.db2.gz WUPXVDAEAPLXDH-PHIMTYICSA-N 0 0 349.391 -0.607 50 30 EBEARN Cc1ccc(S(=O)(=O)N=C(N)NCCC[C@H]([NH3+])C(=O)[O-])cc1 ZINC000002555116 375885121 /nfs/dbraw/zinc/88/51/21/375885121.db2.gz SLTWQHUEZWYAOI-NSHDSACASA-N 0 0 328.394 -0.220 50 30 EBEARN Cc1nc(C2=C(N)N([C@H]3CS(=O)(=O)C[C@@H]3O)CC2=O)sc1C ZINC000013724502 375973351 /nfs/dbraw/zinc/97/33/51/375973351.db2.gz YHVDNRMATMVUFI-WPRPVWTQSA-N 0 0 343.430 -0.570 50 30 EBEARN Cn1c(N[C@H](CO)[C@@H](O)C2CCCCC2)c(C#N)c(=O)n(C)c1=O ZINC000585132594 376371056 /nfs/dbraw/zinc/37/10/56/376371056.db2.gz CMULLTRTJXNNAO-OLZOCXBDSA-N 0 0 336.392 -0.330 50 30 EBEARN CN(C)C(=O)Cn1c(=O)c(=Cc2ccn(C)c2)sc1=C(C#N)C#N ZINC000254804144 379687367 /nfs/dbraw/zinc/68/73/67/379687367.db2.gz PEOJWRGTAWQLSK-UHFFFAOYSA-N 0 0 341.396 -0.637 50 30 EBEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(=O)OC)n(C)c1=O ZINC000008704313 379839294 /nfs/dbraw/zinc/83/92/94/379839294.db2.gz YWFWCDAIJPKKDQ-UHFFFAOYSA-N 0 0 346.347 -0.548 50 30 EBEARN COCCN(CCC#N)S(=O)(=O)N1CC[C@]2(CNC(=O)C2)C1 ZINC000252484802 379814058 /nfs/dbraw/zinc/81/40/58/379814058.db2.gz GIDQNZHJGWKKOM-ZDUSSCGKSA-N 0 0 330.410 -0.695 50 30 EBEARN C=CCn1c(SC[C@@H](O)CO)nc2c1c(=O)n(C)c(=O)n2C ZINC000000287487 381584088 /nfs/dbraw/zinc/58/40/88/381584088.db2.gz CLEBXBBNWSTQEX-QMMMGPOBSA-N 0 0 326.378 -0.935 50 30 EBEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCS(N)(=O)=O ZINC000047523935 419210789 /nfs/dbraw/zinc/21/07/89/419210789.db2.gz ARISAJLYUMYMSK-UHFFFAOYSA-N 0 0 326.378 -0.799 50 30 EBEARN CS(=O)(=O)c1ccc(-n2cnc(C#N)n2)c(S(C)(=O)=O)c1 ZINC000057991199 214468492 /nfs/dbraw/zinc/46/84/92/214468492.db2.gz ASQUPLGBPJZQAM-UHFFFAOYSA-N 0 0 326.359 -0.054 50 30 EBEARN COCCOc1ccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cn1 ZINC000040555526 213350036 /nfs/dbraw/zinc/35/00/36/213350036.db2.gz HVWYZPYIAKCFFJ-UHFFFAOYSA-N 0 0 345.359 -0.012 50 30 EBEARN C#CCNS(=O)(=O)c1cccc(C(=O)NCC(=O)NCCC)c1 ZINC000025391596 212478633 /nfs/dbraw/zinc/47/86/33/212478633.db2.gz BESSUWQOQJNCKH-UHFFFAOYSA-N 0 0 337.401 -0.146 50 30 EBEARN N#Cc1c2n(c(=O)n(C[C@@H](O)COCc3ccco3)c1=O)CCC2 ZINC000025236816 212467788 /nfs/dbraw/zinc/46/77/88/212467788.db2.gz RKDYUKKKHFWRKP-LLVKDONJSA-N 0 0 331.328 -0.001 50 30 EBEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)NC(=O)c2cccn2C)c1 ZINC000023107646 212348718 /nfs/dbraw/zinc/34/87/18/212348718.db2.gz UMPDJUYJIGAEMZ-UHFFFAOYSA-N 0 0 342.311 -0.198 50 30 EBEARN N#Cc1nccnc1N1CCN(C(=O)Cn2ccnc2)C[C@H](O)C1 ZINC000097480420 375924433 /nfs/dbraw/zinc/92/44/33/375924433.db2.gz DXDQYARUBSAMOH-LBPRGKRZSA-N 0 0 327.348 -0.746 50 30 EBEARN N#CCN(CC#N)C(=O)CCN1CCc2cc(S(N)(=O)=O)ccc21 ZINC000058341431 376182854 /nfs/dbraw/zinc/18/28/54/376182854.db2.gz KEMUUHCHRAJWGK-UHFFFAOYSA-N 0 0 347.400 -0.038 50 30 EBEARN C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cn3cccnc3n2)c1=O ZINC000193570027 377155421 /nfs/dbraw/zinc/15/54/21/377155421.db2.gz ATWYXDDQDJCGSV-UHFFFAOYSA-N 0 0 340.343 -0.365 50 30 EBEARN C=CCNC(=O)Cn1c(=O)c2c(ncc(CC)c2OC)n(C)c1=O ZINC000009571570 211102777 /nfs/dbraw/zinc/10/27/77/211102777.db2.gz GCSUEESAIUEVQP-UHFFFAOYSA-N 0 0 332.360 -0.032 50 30 EBEARN C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1C[C@@H](C)O[C@@H](C)C1 ZINC000025501481 379186182 /nfs/dbraw/zinc/18/61/82/379186182.db2.gz SWPDXCMLVJLPBJ-SDDRHHMPSA-N 0 0 335.408 -0.135 50 30 EBEARN N#Cc1c2n(c(=O)n(C[C@H](O)COCc3ccco3)c1=O)CCC2 ZINC000025236820 379168400 /nfs/dbraw/zinc/16/84/00/379168400.db2.gz RKDYUKKKHFWRKP-NSHDSACASA-N 0 0 331.328 -0.001 50 30 EBEARN CCc1nc2n(n1)C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2 ZINC000071859556 379357947 /nfs/dbraw/zinc/35/79/47/379357947.db2.gz FIOOUWPAVTZLME-SECBINFHSA-N 0 0 329.364 -0.464 50 30 EBEARN N#Cc1cccnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000029531255 379670916 /nfs/dbraw/zinc/67/09/16/379670916.db2.gz HIOFUYSRPVVDCB-UHFFFAOYSA-N 0 0 337.405 -0.348 50 30 EBEARN CC1(C)NC(=O)N(CCn2c(=O)c(C#N)cn(C3CC3)c2=O)C1=O ZINC000029750759 379677160 /nfs/dbraw/zinc/67/71/60/379677160.db2.gz YANOJIKRGOVQHX-UHFFFAOYSA-N 0 0 331.332 -0.453 50 30 EBEARN Cn1c(NCc2nc(-c3ccco3)n[nH]2)c(C#N)c(=O)n(C)c1=O ZINC000069774302 379970823 /nfs/dbraw/zinc/97/08/23/379970823.db2.gz NKAKAPXFDPWLFD-UHFFFAOYSA-N 0 0 327.304 -0.054 50 30 EBEARN N#Cc1c2n(c(=O)n(Cc3cc(=O)n4ccsc4n3)c1=O)CCC2 ZINC000007736390 380071667 /nfs/dbraw/zinc/07/16/67/380071667.db2.gz DIWQWGFEUCTNEY-UHFFFAOYSA-N 0 0 341.352 -0.054 50 30 EBEARN C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000036390186 382125303 /nfs/dbraw/zinc/12/53/03/382125303.db2.gz OKZDKZYSGLVDOR-JSRQGNBESA-N 0 0 337.372 -0.262 50 30 EBEARN N#CCn1nc2n(c1=O)CCN(C(=O)c1cc(C3CC3)n[nH]1)CC2 ZINC000169790165 382133462 /nfs/dbraw/zinc/13/34/62/382133462.db2.gz MIDJPQJLPMWCMW-UHFFFAOYSA-N 0 0 327.348 -0.133 50 30 EBEARN N#Cc1cccc(S(=O)(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)c1 ZINC000223526782 419643019 /nfs/dbraw/zinc/64/30/19/419643019.db2.gz UCENWBHVSLGQNT-OLZOCXBDSA-N 0 0 339.373 -0.504 50 30 EBEARN C=CCNC(=O)NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1 ZINC000003347701 276900272 /nfs/dbraw/zinc/90/02/72/276900272.db2.gz HDNGOAIMZCLHCC-UHFFFAOYSA-N 0 0 332.320 -0.090 50 30 EBEARN C[C@@H]1CN(CC#CCN2CCS(=O)(=O)[C@H](C)C2)CCS1(=O)=O ZINC000253416343 288135348 /nfs/dbraw/zinc/13/53/48/288135348.db2.gz DGLYYACEBAYPPY-ZIAGYGMSSA-N 0 0 348.490 -0.772 50 30 EBEARN CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](NC(N)=[NH2+])C[C@H](C(=O)[O-])[C@H]1O ZINC000059085003 521619747 /nfs/dbraw/zinc/61/97/47/521619747.db2.gz XRQDFNLINLXZLB-FPYNETTCSA-N 0 0 328.413 -0.349 50 30 world EBEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCN(O)C2=O)c1 ZINC000816696273 583719912 /nfs/dbraw/zinc/71/99/12/583719912.db2.gz VQZPJFXKXPJTOV-LBPRGKRZSA-N 0 0 339.373 -0.129 50 30 EBEARN C=CCN1C[C@H](C(=O)NCC2CCN(S(C)(=O)=O)CC2)CC1=O ZINC000952872219 803808675 /nfs/dbraw/zinc/80/86/75/803808675.db2.gz LPGMYVSWWMKVAO-CYBMUJFWSA-N 0 0 343.449 -0.191 50 30 EBEARN Cc1csc(C2=C(N)N([C@H]3CS(=O)(=O)C[C@H]3O)CC2=O)n1 ZINC000104081318 219345471 /nfs/dbraw/zinc/34/54/71/219345471.db2.gz AUSYBWLPBIVMTI-IONNQARKSA-N 0 0 329.403 -0.879 50 30 EBEARN C=CCN1C[C@@]2(C(=O)[O-])C[N@H+](Cc3cn(CCO)nc3C)C[C@H]2C1=O ZINC000072479702 216259117 /nfs/dbraw/zinc/25/91/17/216259117.db2.gz XONLJGYDEKDTKP-YOEHRIQHSA-N 0 0 348.403 -0.285 50 30 EBEARN C=CCNC(=O)CN1CCN(Cn2nc3ccccn3c2=O)CC1 ZINC000023249039 212363785 /nfs/dbraw/zinc/36/37/85/212363785.db2.gz LBMFYNPVBPQTQS-UHFFFAOYSA-N 0 0 330.392 -0.627 50 30 EBEARN CN(C)c1c(N)n(C)c(=O)n(CC(=O)Nc2ccccc2C#N)c1=O ZINC000032682451 375969053 /nfs/dbraw/zinc/96/90/53/375969053.db2.gz OLLZYRKBYOBXPL-UHFFFAOYSA-N 0 0 342.359 -0.294 50 30 EBEARN Cc1csc(C2=C(N)N([C@H]3CS(=O)(=O)C[C@@H]3O)CC2=O)n1 ZINC000013733235 375973655 /nfs/dbraw/zinc/97/36/55/375973655.db2.gz AUSYBWLPBIVMTI-CBAPKCEASA-N 0 0 329.403 -0.879 50 30 EBEARN N#Cc1ccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cc1 ZINC000032800755 375979237 /nfs/dbraw/zinc/97/92/37/375979237.db2.gz YGFKXLBBXXHSFU-UHFFFAOYSA-N 0 0 325.332 -0.471 50 30 EBEARN C#CCNC(=O)CN1C[C@@H](CC)N(CC(=O)NCC#C)C[C@H]1CC ZINC000072293959 376034240 /nfs/dbraw/zinc/03/42/40/376034240.db2.gz OOHIULVMGHKDHA-HZPDHXFCSA-N 0 0 332.448 -0.340 50 30 EBEARN Cn1c(N[C@H](CO)[C@H](O)C2CCCCC2)c(C#N)c(=O)n(C)c1=O ZINC000585132593 376371857 /nfs/dbraw/zinc/37/18/57/376371857.db2.gz CMULLTRTJXNNAO-CHWSQXEVSA-N 0 0 336.392 -0.330 50 30 EBEARN N#Cc1c(N)n[nH]c1CCCNC(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000065443531 379098148 /nfs/dbraw/zinc/09/81/48/379098148.db2.gz LSPKXMLARZYKQZ-VIFPVBQESA-N 0 0 340.409 -0.470 50 30 EBEARN C=CCNC(=O)NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1 ZINC000009112308 211040660 /nfs/dbraw/zinc/04/06/60/211040660.db2.gz WJCFHBKPSRSLAH-UHFFFAOYSA-N 0 0 335.316 -0.281 50 30 EBEARN Cn1c(N2CCN(c3ccc(O)cc3)CC2)c(C#N)c(=O)n(C)c1=O ZINC000022090198 379552920 /nfs/dbraw/zinc/55/29/20/379552920.db2.gz MHUXZNUJUVIDRM-UHFFFAOYSA-N 0 0 341.371 -0.012 50 30 EBEARN CCOC(=O)C1=C(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)NC(=O)NC1 ZINC000031757905 379724199 /nfs/dbraw/zinc/72/41/99/379724199.db2.gz NMOBPZDHWAHHFG-UHFFFAOYSA-N 0 0 347.287 -0.242 50 30 EBEARN CO[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253613891 379790843 /nfs/dbraw/zinc/79/08/43/379790843.db2.gz DBMMVDKCWRGJEG-HPCHECBXSA-N 0 0 348.373 -0.846 50 30 EBEARN C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CC(N)=O)n(C)c1=O ZINC000010335552 380005583 /nfs/dbraw/zinc/00/55/83/380005583.db2.gz JRHYMVJXGUOGJA-SECBINFHSA-N 0 0 345.363 -0.675 50 30 EBEARN Cc1ccnn1CCNc1c(=O)c(=O)c1N1CCN(CCC#N)CC1 ZINC000101690777 382045562 /nfs/dbraw/zinc/04/55/62/382045562.db2.gz VDCVVVHERKCKBO-UHFFFAOYSA-N 0 0 342.403 -0.065 50 30 EBEARN C#CCNC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1 ZINC000030226182 382113564 /nfs/dbraw/zinc/11/35/64/382113564.db2.gz NSUCETVBRLNQLX-UHFFFAOYSA-N 0 0 342.465 -0.670 50 30 EBEARN CN(C)S(=O)(=O)CCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N ZINC000218440582 536080002 /nfs/dbraw/zinc/08/00/02/536080002.db2.gz HBMNRTYDKONVJO-UHFFFAOYSA-N 0 0 349.416 -0.034 50 30 EBEARN CCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000071788570 545684217 /nfs/dbraw/zinc/68/42/17/545684217.db2.gz GCRLIVCNZWDCDE-SJXGUFTOSA-N 0 0 335.441 -0.369 50 30 EBEARN N#CCC1(O)CN(c2ncnc3c2ncn3C[C@H](O)[C@H]2CCCO2)C1 ZINC000888097465 582605420 /nfs/dbraw/zinc/60/54/20/582605420.db2.gz JGNHRGUCRIHHFZ-NWDGAFQWSA-N 0 0 344.375 -0.169 50 30 EBEARN C=CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)CC)CC2)CC1=O ZINC000820474845 803786534 /nfs/dbraw/zinc/78/65/34/803786534.db2.gz LNPPRIMSSQWKFS-GFCCVEGCSA-N 0 0 329.422 -0.485 50 30 EBEARN C#CC[C@@H](NC(=O)c1ccc(S(=O)(=O)NC)nc1)C(=O)OC ZINC000585087904 1128138681 /nfs/dbraw/zinc/13/86/81/1128138681.db2.gz ANVNKSDXXCYDMO-SNVBAGLBSA-N 0 0 325.346 -0.716 50 30 EBEARN Cn1c(N2CCN(c3ncccn3)CC2)c(C#N)c(=O)n(C)c1=O ZINC000013104453 282577430 /nfs/dbraw/zinc/57/74/30/282577430.db2.gz PSQHMYGAHRUGHH-UHFFFAOYSA-N 0 0 327.348 -0.928 50 30 EBEARN CN(C)c1nc(N)nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n1 ZINC000042156807 213482786 /nfs/dbraw/zinc/48/27/86/213482786.db2.gz IDHPJQXJUQJROY-UHFFFAOYSA-N 0 0 328.336 -0.902 50 30 EBEARN C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccc(C(N)=O)cc2)c1=O ZINC000032837641 212854339 /nfs/dbraw/zinc/85/43/39/212854339.db2.gz IERNCGSLXKKSCB-UHFFFAOYSA-N 0 0 342.355 -0.309 50 30 EBEARN C=CCC[C@@H](O)CN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 ZINC000129036717 376405617 /nfs/dbraw/zinc/40/56/17/376405617.db2.gz LFGBIBHZJPTMOP-OAHLLOKOSA-N 0 0 346.497 -0.577 50 30 EBEARN C=CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000079442 376419918 /nfs/dbraw/zinc/41/99/18/376419918.db2.gz HTLBFKCZPJUGFA-UHFFFAOYSA-N 0 0 346.391 -0.679 50 30 EBEARN CN(CCCc1[nH]nc(N)c1C#N)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000014268579 376565195 /nfs/dbraw/zinc/56/51/95/376565195.db2.gz UUVMLAHENLNZTJ-UHFFFAOYSA-N 0 0 342.363 -0.798 50 30 EBEARN Cn1c(=O)c(C#N)c(N2CCN(Cc3cccnc3)CC2)n(C)c1=O ZINC000014305924 376575458 /nfs/dbraw/zinc/57/54/58/376575458.db2.gz OXHAVSKQBIDDBZ-UHFFFAOYSA-N 0 0 340.387 -0.327 50 30 EBEARN N#CCN1CCN(S(=O)(=O)c2cccc(-n3cnnn3)c2)CC1 ZINC000065625939 379142696 /nfs/dbraw/zinc/14/26/96/379142696.db2.gz PDTXBRITNKXIPM-UHFFFAOYSA-N 0 0 333.377 -0.508 50 30 EBEARN CCn1cc(C#N)c(=O)n(CCCN2C(=O)NC(C)(C)C2=O)c1=O ZINC000071793102 379354669 /nfs/dbraw/zinc/35/46/69/379354669.db2.gz PIAAQKGADSRLIK-UHFFFAOYSA-N 0 0 333.348 -0.378 50 30 EBEARN CC(C)Cn1c(N)c(C(=O)Cn2cnc(C#N)n2)c(=O)n(C)c1=O ZINC000014143485 379536814 /nfs/dbraw/zinc/53/68/14/379536814.db2.gz WQBJDUJZIMKPNB-UHFFFAOYSA-N 0 0 331.336 -0.869 50 30 EBEARN C#CCNC(=O)[C@H](C)N1CCN(c2nccn(C3CC3)c2=O)CC1 ZINC000095990549 379524432 /nfs/dbraw/zinc/52/44/32/379524432.db2.gz BIJKJSVZHVTQRP-ZDUSSCGKSA-N 0 0 329.404 -0.162 50 30 EBEARN CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000248000856 379791080 /nfs/dbraw/zinc/79/10/80/379791080.db2.gz DBMMVDKCWRGJEG-PDWCTOEPSA-N 0 0 348.373 -0.846 50 30 EBEARN CCc1nnc2n1C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)CC2 ZINC000069570387 379953674 /nfs/dbraw/zinc/95/36/74/379953674.db2.gz HFGOGGZLNQEGDA-JTQLQIEISA-N 0 0 343.391 -0.216 50 30 EBEARN C[C@H](CNC(=O)N1CC[C@H](S(C)(=O)=O)C1)CN1CCOCC1 ZINC000330408948 380820396 /nfs/dbraw/zinc/82/03/96/380820396.db2.gz XYMPWVUZZMIXLM-OLZOCXBDSA-N 0 0 333.454 -0.012 50 30 EBEARN C#CCNC(=O)CNC(=O)NCc1ccc(Cn2cncn2)cc1 ZINC000051722356 258015339 /nfs/dbraw/zinc/01/53/39/258015339.db2.gz HOXYLSHQEQZEMW-UHFFFAOYSA-N 0 0 326.360 -0.125 50 30 EBEARN COCCN(CCC#N)S(=O)(=O)N1CCN(C)C(=O)C1(C)C ZINC000252498513 420733069 /nfs/dbraw/zinc/73/30/69/420733069.db2.gz RDTNJYFEPDAGQE-UHFFFAOYSA-N 0 0 332.426 -0.354 50 30 EBEARN CC(=NNC1=NCCN1)c1cccc(C(C)=NNC2=NCCN2)n1 ZINC000220973999 262539027 /nfs/dbraw/zinc/53/90/27/262539027.db2.gz DWEQJZFTSWJJPT-OIEABDAFSA-N 0 0 327.396 -0.373 50 30 EBEARN CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)C#CC3CCOCC3)C2)C1 ZINC000685941269 545833421 /nfs/dbraw/zinc/83/34/21/545833421.db2.gz BOWGOHDUPLHMOE-CYBMUJFWSA-N 0 0 333.388 -0.778 50 30 EBEARN N#Cc1ccc(NCC(=O)NC2CCN(S(N)(=O)=O)CC2)cc1 ZINC000585128405 1128139053 /nfs/dbraw/zinc/13/90/53/1128139053.db2.gz ANNFWQJMKYUEGH-UHFFFAOYSA-N 0 0 337.405 -0.246 50 30 EBEARN C#CCOCNC(=S)N1CCN(C(=S)NCOCC#C)CC1 ZINC000003642772 210069928 /nfs/dbraw/zinc/06/99/28/210069928.db2.gz FLFTXTOAFBRCHL-UHFFFAOYSA-N 0 0 340.474 -0.432 50 30 EBEARN Cn1c(N[C@@H](CO)[C@H](O)C2CCCCC2)c(C#N)c(=O)n(C)c1=O ZINC000585132595 376371491 /nfs/dbraw/zinc/37/14/91/376371491.db2.gz CMULLTRTJXNNAO-QWHCGFSZSA-N 0 0 336.392 -0.330 50 30 EBEARN Cn1c(N2CCN(c3ccccc3O)CC2)c(C#N)c(=O)n(C)c1=O ZINC000011490481 376459283 /nfs/dbraw/zinc/45/92/83/376459283.db2.gz UOHKQYURKWVDFR-UHFFFAOYSA-N 0 0 341.371 -0.012 50 30 EBEARN C=CCNC(=O)[C@H]1CCCN(S(C)(=O)=O)CCC(=O)NCC1 ZINC000257179277 376623542 /nfs/dbraw/zinc/62/35/42/376623542.db2.gz IHROPGXKTBECBA-LBPRGKRZSA-N 0 0 331.438 -0.143 50 30 EBEARN O=C1OCC(CO)(CO)NC1=NNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000005446045 377170813 /nfs/dbraw/zinc/17/08/13/377170813.db2.gz DONAMSRGCSYGDK-UHFFFAOYSA-N 0 0 344.711 -0.157 50 30 EBEARN CCCC(=O)N1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 ZINC000071821684 379354251 /nfs/dbraw/zinc/35/42/51/379354251.db2.gz SBNIXNBFBNSXKL-UHFFFAOYSA-N 0 0 333.392 -0.206 50 30 EBEARN Cn1c(N)c(C(=O)COC(=O)c2ccc(C#N)cc2)c(=O)n(C)c1=O ZINC000003271025 379694123 /nfs/dbraw/zinc/69/41/23/379694123.db2.gz RYRGGCDTFZBWLM-UHFFFAOYSA-N 0 0 342.311 -0.422 50 30 EBEARN CC[C@@H]1CN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)CCO1 ZINC000071830876 380004701 /nfs/dbraw/zinc/00/47/01/380004701.db2.gz GZXCZDBXHOAXNK-CYBMUJFWSA-N 0 0 332.360 -0.146 50 30 EBEARN C#CCNC(=O)[C@@H](C)N1CCN(c2nccn(C3CC3)c2=O)CC1 ZINC000095990550 218497790 /nfs/dbraw/zinc/49/77/90/218497790.db2.gz BIJKJSVZHVTQRP-CYBMUJFWSA-N 0 0 329.404 -0.162 50 30 EBEARN N#Cc1cccc(N2CCN(C(=O)Cn3ccnc3)C[C@H](O)C2)n1 ZINC000097495337 219029196 /nfs/dbraw/zinc/02/91/96/219029196.db2.gz VOWWQNZVWNUSQY-CQSZACIVSA-N 0 0 326.360 -0.141 50 30 EBEARN C#CCNC(=O)[C@@H](NC(=O)NCc1cn2ccc(C)cc2n1)[C@@H](C)O ZINC000426623131 420514388 /nfs/dbraw/zinc/51/43/88/420514388.db2.gz YDJCIICRKIMLCX-DOMZBBRYSA-N 0 0 343.387 -0.059 50 30 EBEARN N#C[C@@H]1CN(C(=O)NCCS(=O)(=O)NCC2CCC2)CCO1 ZINC000069465856 420951741 /nfs/dbraw/zinc/95/17/41/420951741.db2.gz TTWOIFLSASPGAT-GFCCVEGCSA-N 0 0 330.410 -0.360 50 30 EBEARN O=C(NCCN(CCO)C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000328592008 526499541 /nfs/dbraw/zinc/49/95/41/526499541.db2.gz MXAVDSWWUBRKIW-KYXWUPHJSA-N 0 0 330.297 -0.906 50 30 EBEARN C#CC[C@H](NC(=O)c1ccc(S(=O)(=O)NC)nc1)C(=O)OC ZINC000585087903 1128138695 /nfs/dbraw/zinc/13/86/95/1128138695.db2.gz ANVNKSDXXCYDMO-JTQLQIEISA-N 0 0 325.346 -0.716 50 30 EBEARN CCOC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3OS(C)(=O)=O)nn1 ZINC000098063844 219075594 /nfs/dbraw/zinc/07/55/94/219075594.db2.gz JJIPXLIXAGZKNM-UKKRHICBSA-N 0 0 347.349 -0.862 50 30 EBEARN C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O ZINC000101169455 219118689 /nfs/dbraw/zinc/11/86/89/219118689.db2.gz OKZDKZYSGLVDOR-DRRXZNNHSA-N 0 0 337.372 -0.262 50 30 EBEARN COc1nc2ccn(CCc3c[nH]c(=O)[nH]c3=O)c(=O)c2cc1C#N ZINC000067742763 215201268 /nfs/dbraw/zinc/20/12/68/215201268.db2.gz OJTFFYRDELNUFD-UHFFFAOYSA-N 0 0 339.311 -0.104 50 30 EBEARN CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C ZINC000001544157 375876877 /nfs/dbraw/zinc/87/68/77/375876877.db2.gz OCSMOTCMPXTDND-OUAUKWLOSA-N 0 0 331.413 -0.208 50 30 world EBEARN CS(=O)(=O)N1CCN(CC(=O)NC2(C#N)CCCCC2)CC1 ZINC000024508676 376019166 /nfs/dbraw/zinc/01/91/66/376019166.db2.gz GICREWKRADDFSL-UHFFFAOYSA-N 0 0 328.438 -0.094 50 30 EBEARN Cn1c(NCCc2nnc3ccccn32)c(C#N)c(=O)n(C)c1=O ZINC000012781932 211454495 /nfs/dbraw/zinc/45/44/95/211454495.db2.gz CIVKZVBLQVNHKQ-UHFFFAOYSA-N 0 0 325.332 -0.347 50 30 EBEARN Cc1cnn(C[C@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)c1 ZINC000071186490 379345436 /nfs/dbraw/zinc/34/54/36/379345436.db2.gz AWJHDMILNXQRFK-GFCCVEGCSA-N 0 0 344.375 -0.634 50 30 EBEARN CS(=O)(=O)NCCC(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000044914969 380563491 /nfs/dbraw/zinc/56/34/91/380563491.db2.gz FQQIDKCMYLIUAE-UHFFFAOYSA-N 0 0 337.405 -0.459 50 30 EBEARN COCCN1CN(C(=O)N[C@H](C)[C@@H](C)N2CCOCC2)CC1=O ZINC000328732642 380812215 /nfs/dbraw/zinc/81/22/15/380812215.db2.gz JCAQYKUWGBXCFT-CHWSQXEVSA-N 0 0 328.413 -0.242 50 30 EBEARN NC(=O)c1ccccc1OCC#CCNC(=O)CN1C(=O)CCC1=O ZINC000090610545 381196913 /nfs/dbraw/zinc/19/69/13/381196913.db2.gz HFSWFWOFUDMOHL-UHFFFAOYSA-N 0 0 343.339 -0.567 50 30 EBEARN C[C@@H]1CN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CCS(=O)(=O)C1 ZINC000329376089 381595010 /nfs/dbraw/zinc/59/50/10/381595010.db2.gz LCJGZCLXIRAANE-GRYCIOLGSA-N 0 0 343.409 -0.502 50 30 EBEARN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)C(=O)NCC)c1 ZINC000025681403 382094429 /nfs/dbraw/zinc/09/44/29/382094429.db2.gz VXITVUFKJOLZDA-NSHDSACASA-N 0 0 337.401 -0.148 50 30 EBEARN N#CCN1N=C(C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21 ZINC000065183293 294809119 /nfs/dbraw/zinc/80/91/19/294809119.db2.gz IWRNMLOFLSFMIV-UHFFFAOYSA-N 0 0 334.357 -0.024 50 30 EBEARN C[C@@H](O)Cn1c(N=NCc2cccnc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004320173 525844337 /nfs/dbraw/zinc/84/43/37/525844337.db2.gz VIFJAQIENAMWIB-KFPHLYOZSA-N 0 0 343.347 -0.355 50 30 EBEARN N#Cc1nccnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 ZINC000378532950 526793698 /nfs/dbraw/zinc/79/36/98/526793698.db2.gz MKOOPGKRGRVXKD-GFCCVEGCSA-N 0 0 337.405 -0.021 50 30 EBEARN CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)Cc3cccc(C#N)c3)C2)C1 ZINC000685941325 545832971 /nfs/dbraw/zinc/83/29/71/545832971.db2.gz CKGHACBOYQYTGH-CQSZACIVSA-N 0 0 340.383 -0.094 50 30 EBEARN Cc1cc(C#N)nc(N2CC(N3C[C@@H](C(=O)N(C)C)CC3=O)C2)n1 ZINC000685941202 545833107 /nfs/dbraw/zinc/83/31/07/545833107.db2.gz UUPCAOWAFCKOAR-NSHDSACASA-N 0 0 328.376 -0.218 50 30 EBEARN Cn1c(NC[C@H](O)COc2ccccc2)c(C#N)c(=O)n(C)c1=O ZINC000042105707 213480184 /nfs/dbraw/zinc/48/01/84/213480184.db2.gz CTTNUAJLACZNNZ-NSHDSACASA-N 0 0 330.344 -0.193 50 30 EBEARN Cn1cnc(S(=O)(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)c1 ZINC000225805301 242045332 /nfs/dbraw/zinc/04/53/32/242045332.db2.gz FNSAOLZEZOPABI-SNVBAGLBSA-N 0 0 334.361 -0.076 50 30 EBEARN C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)Cn1cnc(C#N)n1 ZINC000014144385 211694558 /nfs/dbraw/zinc/69/45/58/211694558.db2.gz AJPKXODUKHGMLP-SECBINFHSA-N 0 0 346.372 -0.225 50 30 EBEARN O=C1Nc2ccccc2/C1=N\NC(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000006231293 375908196 /nfs/dbraw/zinc/90/81/96/375908196.db2.gz QJSWMAGRGDBRDI-QMMMGPOBSA-N 0 0 338.414 -0.006 50 30 EBEARN COc1cc(C=NNC(=N)c2nonc2N)ccc1OCC(N)=O ZINC000004574473 375990255 /nfs/dbraw/zinc/99/02/55/375990255.db2.gz QVMHHNHEGLFGHH-YAXRCOADSA-N 0 0 333.308 -0.736 50 30 EBEARN Cn1c(N=NCc2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000005248621 377089901 /nfs/dbraw/zinc/08/99/01/377089901.db2.gz VTYRHUQEJBUCGH-GIDUJCDVSA-N 0 0 330.304 -0.183 50 30 EBEARN N#CCCn1ncc2c1ncnc2N1CCCN(CC(N)=O)CC1 ZINC000065534635 379107684 /nfs/dbraw/zinc/10/76/84/379107684.db2.gz KOSJVQJULQJVEC-UHFFFAOYSA-N 0 0 328.380 -0.263 50 30 EBEARN N#Cc1ccccc1N1CCN(C(=O)Cn2nnnc2N)CC1=O ZINC000082092447 379443388 /nfs/dbraw/zinc/44/33/88/379443388.db2.gz JKULOPODVXXRJN-UHFFFAOYSA-N 0 0 326.320 -0.998 50 30 EBEARN CNC(=O)Cc1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 ZINC000029529669 379670937 /nfs/dbraw/zinc/67/09/37/379670937.db2.gz AFYFCKYJNYDICF-UHFFFAOYSA-N 0 0 327.344 -0.012 50 30 EBEARN Cn1c2ncn(CC(=O)NC3(C#N)CCCC3)c2c(=O)n(C)c1=O ZINC000005071517 210383907 /nfs/dbraw/zinc/38/39/07/210383907.db2.gz JETZWXHEATXJTD-UHFFFAOYSA-N 0 0 330.348 -0.614 50 30 EBEARN CN(C)S(=O)(=O)N[C@@H]1CCN(c2cccc(C#N)n2)C[C@H]1O ZINC000299791234 258097081 /nfs/dbraw/zinc/09/70/81/258097081.db2.gz CUWJFDHHIBIZOL-VXGBXAGGSA-N 0 0 325.394 -0.711 50 30 EBEARN CS(=O)(=O)OCc1nc2c(nnn2C[C@H]2CCCO2)c(N)n1 ZINC000071257086 563964063 /nfs/dbraw/zinc/96/40/63/563964063.db2.gz YBHABKJDGGADDB-SSDOTTSWSA-N 0 0 328.354 -0.541 50 30 EBEARN C=CCN1C[C@@H](C(=O)NCC2CCN(S(C)(=O)=O)CC2)CC1=O ZINC000952872222 803809188 /nfs/dbraw/zinc/80/91/88/803809188.db2.gz LPGMYVSWWMKVAO-ZDUSSCGKSA-N 0 0 343.449 -0.191 50 30 EBEARN N#Cc1ccc(CS(=O)(=O)CC(=O)N2CC[C@@H](C(N)=O)C2)cc1 ZINC000053894920 214204835 /nfs/dbraw/zinc/20/48/35/214204835.db2.gz JLMZGNGNLHNGRK-CYBMUJFWSA-N 0 0 335.385 -0.193 50 30 EBEARN CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)ON1C(=O)CCC1=O ZINC000001576321 209761507 /nfs/dbraw/zinc/76/15/07/209761507.db2.gz WWXJEZQDOXUDOV-QMMMGPOBSA-N 0 0 343.336 -0.248 50 30 EBEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)CC(=O)NC2CC2)c1 ZINC000022868491 212330745 /nfs/dbraw/zinc/33/07/45/212330745.db2.gz NSSRXURVNNHXGK-UHFFFAOYSA-N 0 0 346.343 -0.756 50 30 EBEARN N#CCN(CC#N)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000058194317 376179173 /nfs/dbraw/zinc/17/91/73/376179173.db2.gz AFCTVQLKIXFOSB-JTQLQIEISA-N 0 0 337.361 -0.972 50 30 EBEARN C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COC(C)C ZINC000012437168 211381290 /nfs/dbraw/zinc/38/12/90/211381290.db2.gz ILQDKSUJLMENRK-JTQLQIEISA-N 0 0 337.380 -0.193 50 30 EBEARN N#Cc1ccnc(N2CCN(C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c1 ZINC000042869283 379353703 /nfs/dbraw/zinc/35/37/03/379353703.db2.gz OYSDNGOYOKETGI-CYBMUJFWSA-N 0 0 349.416 -0.028 50 30 EBEARN Cn1c(Nc2ccc(N3CCOCC3)nc2)c(C#N)c(=O)n(C)c1=O ZINC000014316909 379635118 /nfs/dbraw/zinc/63/51/18/379635118.db2.gz VJXULAZWBPMNSR-UHFFFAOYSA-N 0 0 342.359 -0.069 50 30 EBEARN N#Cc1ccc(CN2CCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)cc1 ZINC000042811611 380005814 /nfs/dbraw/zinc/00/58/14/380005814.db2.gz UWPGEFWOKVROBZ-AWEZNQCLSA-N 0 0 341.371 -0.199 50 30 EBEARN C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)NCc2ncn(C)n2)CC1 ZINC000329012444 381581119 /nfs/dbraw/zinc/58/11/19/381581119.db2.gz OXNRWMCRVSOBME-ZDUSSCGKSA-N 0 0 349.439 -0.142 50 30 EBEARN C[C@H]1CN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CCS(=O)(=O)C1 ZINC000329376090 381595069 /nfs/dbraw/zinc/59/50/69/381595069.db2.gz LCJGZCLXIRAANE-SDDRHHMPSA-N 0 0 343.409 -0.502 50 30 EBEARN N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)NC1CC1 ZINC000006944668 382141783 /nfs/dbraw/zinc/14/17/83/382141783.db2.gz AGNOFZYTELUEKY-UHFFFAOYSA-N 0 0 337.357 -0.342 50 30 EBEARN Cn1c2nc(N=NCc3ccccc3)n(CCO)c2c(=O)[nH]c1=O ZINC000005248639 210423377 /nfs/dbraw/zinc/42/33/77/210423377.db2.gz DGWPBLAFSAIMFC-CXUHLZMHSA-N 0 0 328.332 -0.138 50 30 EBEARN CN(CC(=O)N1CC[C@@H](Oc2nccnc2C#N)C1)S(C)(=O)=O ZINC000225800987 257844386 /nfs/dbraw/zinc/84/43/86/257844386.db2.gz SIMAMFIRWLTNHE-SNVBAGLBSA-N 0 0 339.377 -0.781 50 30 EBEARN C#CCOc1ccc(C(=O)N2CCN(S(=O)(=O)NC)CC2)cc1 ZINC000282857380 257936742 /nfs/dbraw/zinc/93/67/42/257936742.db2.gz HAHIMRMYWQLEEL-UHFFFAOYSA-N 0 0 337.401 -0.079 50 30 EBEARN Cn1cnn(CC(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1=O ZINC000179469163 154125060 /nfs/dbraw/zinc/12/50/60/154125060.db2.gz QBOSTROZSDHAII-UHFFFAOYSA-N 0 0 344.350 -0.059 50 30 EBEARN C=CCNS(=O)(=O)c1cccc(C(=O)NCC(C)(CO)CO)c1 ZINC000521394363 419182795 /nfs/dbraw/zinc/18/27/95/419182795.db2.gz NGWMCQDLICPKDT-UHFFFAOYSA-N 0 0 342.417 -0.128 50 30 EBEARN N#Cc1nccnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 ZINC000378532951 420933915 /nfs/dbraw/zinc/93/39/15/420933915.db2.gz MKOOPGKRGRVXKD-LBPRGKRZSA-N 0 0 337.405 -0.021 50 30 EBEARN CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000071788568 545684201 /nfs/dbraw/zinc/68/42/01/545684201.db2.gz GCRLIVCNZWDCDE-LQKXBSAESA-N 0 0 335.441 -0.369 50 30 EBEARN Cc1cc(C#N)nc(N2CC(N3C[C@H](C(=O)N(C)C)CC3=O)C2)n1 ZINC000685941199 545833074 /nfs/dbraw/zinc/83/30/74/545833074.db2.gz UUPCAOWAFCKOAR-LLVKDONJSA-N 0 0 328.376 -0.218 50 30 EBEARN C=CCNS(=O)(=O)c1cccc(C(=O)NCCNC(=O)NC)c1 ZINC000585088198 1128138684 /nfs/dbraw/zinc/13/86/84/1128138684.db2.gz ORDPFMQJJLFDPW-UHFFFAOYSA-N 0 0 340.405 -0.190 50 30 EBEARN C=CCNc1nc(N)nc2c1CCN(C(=O)C1=NNC(=O)CC1)CC2 ZINC000072431232 216223521 /nfs/dbraw/zinc/22/35/21/216223521.db2.gz OMYGMDIGNDFHNX-UHFFFAOYSA-N 0 0 343.391 -0.150 50 30 EBEARN Cn1cnc(S(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)c1 ZINC000225805318 242044539 /nfs/dbraw/zinc/04/45/39/242044539.db2.gz FNSAOLZEZOPABI-JTQLQIEISA-N 0 0 334.361 -0.076 50 30 EBEARN Cn1cnnc1S(=O)(=O)C1CN(C(=O)c2cccc(C#N)c2)C1 ZINC000252527764 243845158 /nfs/dbraw/zinc/84/51/58/243845158.db2.gz DHUVMHWDTNQBCW-UHFFFAOYSA-N 0 0 331.357 -0.015 50 30 EBEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCS2(=O)=O)c1 ZINC000079110432 377073617 /nfs/dbraw/zinc/07/36/17/377073617.db2.gz YAXLNEGNEXXFPM-UHFFFAOYSA-N 0 0 342.398 -0.226 50 30 EBEARN CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO ZINC000238808944 378981635 /nfs/dbraw/zinc/98/16/35/378981635.db2.gz GCRLIVCNZWDCDE-DARAHFNDSA-N 0 0 335.441 -0.369 50 30 EBEARN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)Cn2ncccc2=O)C1 ZINC000225485412 379434990 /nfs/dbraw/zinc/43/49/90/379434990.db2.gz AJZYJZLYVADMBS-GFCCVEGCSA-N 0 0 340.343 -0.025 50 30 EBEARN N#Cc1ccccc1OCC(=O)NC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000008388934 379762552 /nfs/dbraw/zinc/76/25/52/379762552.db2.gz VHNOYPRWUWROSR-NSHDSACASA-N 0 0 337.357 -0.050 50 30 EBEARN Cn1c(NCCn2c3ccccc3oc2=O)c(C#N)c(=O)n(C)c1=O ZINC000069709842 379967067 /nfs/dbraw/zinc/96/70/67/379967067.db2.gz ONAZUOPZWDPCRH-UHFFFAOYSA-N 0 0 341.327 -0.024 50 30 EBEARN Cn1c2ncn(CC(=O)Nc3cccc(C#N)c3)c2c(=O)n(C)c1=O ZINC000006315449 381107703 /nfs/dbraw/zinc/10/77/03/381107703.db2.gz GZHPINYJEGMPEJ-UHFFFAOYSA-N 0 0 338.327 -0.056 50 30 EBEARN Cn1c2ncn(CC(=O)N[C@@](C)(C#N)C3CC3)c2c(=O)n(C)c1=O ZINC000004829854 210290733 /nfs/dbraw/zinc/29/07/33/210290733.db2.gz VXKAAPHOMYVAEL-HNNXBMFYSA-N 0 0 330.348 -0.758 50 30 EBEARN Cn1c2ncn(CC(=O)N[C@](C)(C#N)C3CC3)c2c(=O)n(C)c1=O ZINC000004829853 210290208 /nfs/dbraw/zinc/29/02/08/210290208.db2.gz VXKAAPHOMYVAEL-OAHLLOKOSA-N 0 0 330.348 -0.758 50 30 EBEARN Cn1c2nc(N=NCc3ccncc3)n(CCO)c2c(=O)n(C)c1=O ZINC000004811749 210283129 /nfs/dbraw/zinc/28/31/29/210283129.db2.gz YZUQOJJMBWZHGR-RQZCQDPDSA-N 0 0 343.347 -0.733 50 30 EBEARN CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)c3ccc(C#N)n3C)C2)C1 ZINC000685943191 545834397 /nfs/dbraw/zinc/83/43/97/545834397.db2.gz XIGHFJOKNFLIHP-SNVBAGLBSA-N 0 0 329.360 -0.684 50 30 EBEARN N#CCC1(O)CN(c2ncnc3c2ncn3C[C@@H](O)[C@@H]2CCCO2)C1 ZINC000888097463 582605407 /nfs/dbraw/zinc/60/54/07/582605407.db2.gz JGNHRGUCRIHHFZ-NEPJUHHUSA-N 0 0 344.375 -0.169 50 30 EBEARN Cn1c(NCCc2nc(-c3ccco3)n[nH]2)c(C#N)c(=O)n(C)c1=O ZINC000072287532 216118800 /nfs/dbraw/zinc/11/88/00/216118800.db2.gz HDNCDYJPYOUMBT-UHFFFAOYSA-N 0 0 341.331 -0.012 50 30 EBEARN Cn1c(N2CCN(c3cnccn3)CC2)c(C#N)c(=O)n(C)c1=O ZINC000011010806 376023873 /nfs/dbraw/zinc/02/38/73/376023873.db2.gz BGXSLTFCOMOOAC-UHFFFAOYSA-N 0 0 327.348 -0.928 50 30 EBEARN COc1ncnc2c1CN(c1c(C#N)c(=O)n(C)c(=O)n1C)CC2 ZINC000065539116 379338277 /nfs/dbraw/zinc/33/82/77/379338277.db2.gz BIBPPWHLJDKOGJ-UHFFFAOYSA-N 0 0 328.332 -0.683 50 30 EBEARN N#Cc1cccnc1N1CCCN(CC(=O)N2CCNC(=O)C2)CC1 ZINC000071824878 379357192 /nfs/dbraw/zinc/35/71/92/379357192.db2.gz MEXWQTUODYPPHI-UHFFFAOYSA-N 0 0 342.403 -0.576 50 30 EBEARN CN1CCN(C(=O)C(=NNc2ccc(C(N)=O)cc2)C(N)=S)CC1 ZINC000254626647 379599500 /nfs/dbraw/zinc/59/95/00/379599500.db2.gz LMGJMWVHJWXGSB-UHFFFAOYSA-N 0 0 348.432 -0.387 50 30 EBEARN N#Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)Cn3cnnn3)CC2)c1 ZINC000274283642 379841070 /nfs/dbraw/zinc/84/10/70/379841070.db2.gz BWCXAQFAKQUUNX-UHFFFAOYSA-N 0 0 342.319 -0.198 50 30 EBEARN Cn1c(NC[C@H]2CCCN2c2cccnn2)c(C#N)c(=O)n(C)c1=O ZINC000069897764 379986580 /nfs/dbraw/zinc/98/65/80/379986580.db2.gz JYEOHOSKRWINRB-LLVKDONJSA-N 0 0 341.375 -0.173 50 30 EBEARN Cn1c(=O)c(C#N)c(N2CCN(Cc3cscn3)CC2)n(C)c1=O ZINC000054981589 132192905 /nfs/dbraw/zinc/19/29/05/132192905.db2.gz BUOYQKOZNVUUNZ-UHFFFAOYSA-N 0 0 346.416 -0.266 50 30 EBEARN C=CCN1C[C@@]2(C(=O)[O-])C[N@@H+](CC(=O)NCc3ccco3)C[C@H]2C1=O ZINC000077486897 419451141 /nfs/dbraw/zinc/45/11/41/419451141.db2.gz MLNFCFQKAKWGNG-GUYCJALGSA-N 0 0 347.371 -0.073 50 30 EBEARN COC(=O)CN1CCN(C(=O)Nc2n[nH]c(-c3ccco3)n2)CC1=O ZINC000048112436 803745663 /nfs/dbraw/zinc/74/56/63/803745663.db2.gz JCQQTBGBEYNSAK-UHFFFAOYSA-N 0 0 348.319 -0.073 50 30 EBEARN Cn1c(NC2CCN(C(=O)C3CC3)CC2)c(C#N)c(=O)n(C)c1=O ZINC000043537399 213586283 /nfs/dbraw/zinc/58/62/83/213586283.db2.gz ANSYGFHRAFQWQB-UHFFFAOYSA-N 0 0 331.376 -0.231 50 30 EBEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCS(C)(=O)=O ZINC000042093196 213480099 /nfs/dbraw/zinc/48/00/99/213480099.db2.gz CODQSIJOJQTKAK-UHFFFAOYSA-N 0 0 325.390 -0.043 50 30 EBEARN O=C(CCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O ZINC000002526327 375886173 /nfs/dbraw/zinc/88/61/73/375886173.db2.gz LNQHREYHFRFJAU-UHFFFAOYSA-N 0 0 326.261 -0.629 50 30 in-vitro EBEARN CCCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO ZINC000238808945 378982642 /nfs/dbraw/zinc/98/26/42/378982642.db2.gz GCRLIVCNZWDCDE-XRGAULLZSA-N 0 0 335.441 -0.369 50 30 EBEARN C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1C[C@@H](C)O[C@@H](C)C1 ZINC000025501490 379186750 /nfs/dbraw/zinc/18/67/50/379186750.db2.gz SWPDXCMLVJLPBJ-UTUOFQBUSA-N 0 0 335.408 -0.135 50 30 EBEARN CN1CCN(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)C1=O ZINC000071859563 379357748 /nfs/dbraw/zinc/35/77/48/379357748.db2.gz WHODFAYVKQDJRQ-UHFFFAOYSA-N 0 0 346.391 -0.708 50 30 EBEARN C=CCn1nnn([C@@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@@H]2O3)c1=S ZINC000008892172 211015578 /nfs/dbraw/zinc/01/55/78/211015578.db2.gz HQXWDLNXPCMNFS-KYDBNBEXSA-N 0 0 341.422 -0.129 50 30 EBEARN C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3CC(N)=O)n(C)c1=O ZINC000008725035 379839021 /nfs/dbraw/zinc/83/90/21/379839021.db2.gz BJZFIUHVDDUBFO-UHFFFAOYSA-N 0 0 345.363 -0.846 50 30 EBEARN COCCN(CCC#N)S(=O)(=O)N1CC(=O)N[C@@H]2CCCC[C@H]21 ZINC000252494271 379827906 /nfs/dbraw/zinc/82/79/06/379827906.db2.gz NQKHSTHORCKQMP-CHWSQXEVSA-N 0 0 344.437 -0.164 50 30 EBEARN C=CCNC(=O)NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O ZINC000058295145 380933271 /nfs/dbraw/zinc/93/32/71/380933271.db2.gz VRMDMXIZHSJHTF-UHFFFAOYSA-N 0 0 337.357 -0.016 50 30 EBEARN CCC(CC)[C@@H](NC(C)=O)[C@H]1[C@@H](O)[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000034809512 546079436 /nfs/dbraw/zinc/07/94/36/546079436.db2.gz XRQDFNLINLXZLB-SJHCENCUSA-N 0 0 328.413 -0.349 50 30 EBEARN N#CCC1(O)CN(c2ncnc3c2ncn3C[C@H](O)[C@@H]2CCCO2)C1 ZINC000888097466 582605411 /nfs/dbraw/zinc/60/54/11/582605411.db2.gz JGNHRGUCRIHHFZ-RYUDHWBXSA-N 0 0 344.375 -0.169 50 30 EBEARN C#C[C@H](C)NC(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1 ZINC000952879841 803809381 /nfs/dbraw/zinc/80/93/81/803809381.db2.gz SNNUJEOOHBOIDM-JTQLQIEISA-N 0 0 336.439 -0.692 50 30 EBEARN Cn1c(=O)c(C#N)c(N2CCN(c3nccs3)CC2)n(C)c1=O ZINC000014018502 376533346 /nfs/dbraw/zinc/53/33/46/376533346.db2.gz RSBDWYYBGOGMEP-UHFFFAOYSA-N 0 0 332.389 -0.261 50 30 EBEARN N#Cc1cccnc1N1CCN(C(=O)CC[C@@H]2NC(=O)NC2=O)CC1 ZINC000091585782 218024425 /nfs/dbraw/zinc/02/44/25/218024425.db2.gz BPSBJSXFVXYPLH-LBPRGKRZSA-N 0 0 342.359 -0.410 50 30 EBEARN N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C1 ZINC000225485058 379433344 /nfs/dbraw/zinc/43/33/44/379433344.db2.gz YDTVQOCHFNTKIW-VIFPVBQESA-N 0 0 342.315 -0.592 50 30 EBEARN N#Cc1ccc(OCC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008388921 379761340 /nfs/dbraw/zinc/76/13/40/379761340.db2.gz NHARDHHUHOCVDP-LLVKDONJSA-N 0 0 337.357 -0.050 50 30 EBEARN C=CCNC(=O)Cn1c(=O)c(I)cn(C)c1=O ZINC000095448418 218391733 /nfs/dbraw/zinc/39/17/33/218391733.db2.gz JHVOQAXCMLKBQB-UHFFFAOYSA-N 0 0 349.128 -0.546 50 30 EBEARN COCCN1CN(C(=O)N[C@H](C)[C@H](C)N2CCOCC2)CC1=O ZINC000328732643 380812103 /nfs/dbraw/zinc/81/21/03/380812103.db2.gz JCAQYKUWGBXCFT-OLZOCXBDSA-N 0 0 328.413 -0.242 50 30 EBEARN NC(=S)N/N=C1/C[C@H](N2C(=O)c3ccccc3C2=O)[C@H]2CO[C@@H]1O2 ZINC000017680585 419107251 /nfs/dbraw/zinc/10/72/51/419107251.db2.gz DXLJRZRVZNBSJQ-JIHCHABLSA-N 0 0 346.368 -0.014 50 30 EBEARN CNC(=O)[C@H]1CN(C(=O)Cn2cnc(C#N)n2)c2ccccc2O1 ZINC000014144485 536396497 /nfs/dbraw/zinc/39/64/97/536396497.db2.gz ZPWZCJQMXHSQDW-GFCCVEGCSA-N 0 0 326.316 -0.310 50 30 EBEARN C=C(C)Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000079435 209405762 /nfs/dbraw/zinc/40/57/62/209405762.db2.gz YJWHTUHINNVSQM-UHFFFAOYSA-N 0 0 346.391 -0.299 50 30 biogenic EBEARN CC(=O)Nc1c(NC(=O)CC#N)[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C ZINC000013555329 376140112 /nfs/dbraw/zinc/14/01/12/376140112.db2.gz NNHVLRIBAJWIKP-UHFFFAOYSA-N 0 0 346.303 -0.852 50 30 EBEARN C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COC(C)C ZINC000012437169 211381599 /nfs/dbraw/zinc/38/15/99/211381599.db2.gz ILQDKSUJLMENRK-SNVBAGLBSA-N 0 0 337.380 -0.193 50 30 EBEARN N#CC(=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=O ZINC000012374502 211358669 /nfs/dbraw/zinc/35/86/69/211358669.db2.gz HKHSLKHQAVJIMB-SFQUDFHCSA-N 0 0 337.361 -0.516 50 30 EBEARN C#CCNS(=O)(=O)c1cccc(C(=O)NCC[C@H]2CCC(=O)N2)c1 ZINC000253418209 379115985 /nfs/dbraw/zinc/11/59/85/379115985.db2.gz WTYIBVPLSZUERS-CYBMUJFWSA-N 0 0 349.412 -0.003 50 30 EBEARN Cn1c2ncn(CC(=O)Nc3ccc(C#N)cc3)c2c(=O)n(C)c1=O ZINC000000183870 379191705 /nfs/dbraw/zinc/19/17/05/379191705.db2.gz ZEFGFGHXXWXLBZ-UHFFFAOYSA-N 0 0 338.327 -0.056 50 30 biogenic EBEARN CN1CC(=O)N2CCN(Cc3cc(C#CCO)cs3)C[C@@H]2C1=O ZINC000065492934 380990285 /nfs/dbraw/zinc/99/02/85/380990285.db2.gz CZEOVXGAHLOTEP-CQSZACIVSA-N 0 0 333.413 -0.423 50 30 EBEARN N#Cc1ncn(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1 ZINC000012972206 381123119 /nfs/dbraw/zinc/12/31/19/381123119.db2.gz SISYHTHCGSXNCK-UHFFFAOYSA-N 0 0 334.361 -0.844 50 30 EBEARN C#CCNC(=O)CN1CCCN(C(=O)c2n[nH]c3c2CCC3)CC1 ZINC000089261793 381115576 /nfs/dbraw/zinc/11/55/76/381115576.db2.gz BZIWGVUEZCLSBU-UHFFFAOYSA-N 0 0 329.404 -0.204 50 30 EBEARN CC(C)[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCOCC1 ZINC000026143879 382100870 /nfs/dbraw/zinc/10/08/70/382100870.db2.gz YQCZKVCHIFXOLY-CYBMUJFWSA-N 0 0 335.408 -0.276 50 30 EBEARN N#CC1(C(=O)N2CCN(c3cc(N)ncn3)C[C@H](O)C2)CCOCC1 ZINC000097600918 219039189 /nfs/dbraw/zinc/03/91/89/219039189.db2.gz XAHGZHMMIYIDPF-LBPRGKRZSA-N 0 0 346.391 -0.611 50 30 EBEARN C[C@H]1CN(CC#CCN2CCS(=O)(=O)[C@@H](C)C2)CCS1(=O)=O ZINC000253416341 300236954 /nfs/dbraw/zinc/23/69/54/300236954.db2.gz DGLYYACEBAYPPY-KBPBESRZSA-N 0 0 348.490 -0.772 50 30 EBEARN N#CCn1nc2ccc(S(=O)(=O)N3CCSCC3)cn2c1=O ZINC000065198834 214841285 /nfs/dbraw/zinc/84/12/85/214841285.db2.gz SFMJIGNPDKGARK-UHFFFAOYSA-N 0 0 339.402 -0.243 50 30 EBEARN Cc1nc(C2=C(N)N([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2=O)sc1C ZINC000013724499 211622440 /nfs/dbraw/zinc/62/24/40/211622440.db2.gz YHVDNRMATMVUFI-SCZZXKLOSA-N 0 0 343.430 -0.570 50 30 EBEARN C#CCNC(=O)COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 ZINC000032747321 375975441 /nfs/dbraw/zinc/97/54/41/375975441.db2.gz KFOYZJMTQXZPGQ-SNVBAGLBSA-N 0 0 349.368 -0.594 50 30 EBEARN C=CCC[C@H](O)CN1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 ZINC000129036952 376405863 /nfs/dbraw/zinc/40/58/63/376405863.db2.gz LFGBIBHZJPTMOP-HNNXBMFYSA-N 0 0 346.497 -0.577 50 30 EBEARN Cn1c(=O)c(C#N)c(N2CCN(Cc3ccco3)CC2)n(C)c1=O ZINC000014166626 376545706 /nfs/dbraw/zinc/54/57/06/376545706.db2.gz PIYHITJOZSPQRQ-UHFFFAOYSA-N 0 0 329.360 -0.129 50 30 EBEARN CN(CCC#N)C(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000008075511 378451655 /nfs/dbraw/zinc/45/16/55/378451655.db2.gz RHTLIYIBFYMTLQ-UHFFFAOYSA-N 0 0 338.755 -0.541 50 30 EBEARN CN(CC(=O)NCC1(C(N)=O)CCOCC1)c1ccc(C#N)cn1 ZINC000065532614 379105397 /nfs/dbraw/zinc/10/53/97/379105397.db2.gz QWNDBHSNHYPXJQ-UHFFFAOYSA-N 0 0 331.376 -0.212 50 30 EBEARN C#CC[C@H](NS(=O)(=O)c1c(C)csc1C(=O)OC)C(N)=O ZINC000170604014 379248751 /nfs/dbraw/zinc/24/87/51/379248751.db2.gz KUCKDQUGIJINCO-QMMMGPOBSA-N 0 0 330.387 -0.001 50 30 EBEARN C#CC[C@@H](NS(=O)(=O)c1c(C)csc1C(=O)OC)C(N)=O ZINC000170604015 379249929 /nfs/dbraw/zinc/24/99/29/379249929.db2.gz KUCKDQUGIJINCO-MRVPVSSYSA-N 0 0 330.387 -0.001 50 30 EBEARN CCOC(=O)CON=C(C(=O)NCCc1cn[nH]c1)c1cc[nH]n1 ZINC000606445232 379725454 /nfs/dbraw/zinc/72/54/54/379725454.db2.gz DOVKGDICOSZULE-UHFFFAOYSA-N 0 0 334.336 -0.225 50 30 EBEARN C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000239378230 381339373 /nfs/dbraw/zinc/33/93/73/381339373.db2.gz OKZDKZYSGLVDOR-UHDSXZAQSA-N 0 0 337.372 -0.262 50 30 EBEARN N#Cc1c[nH]c(C(=O)N2CCN(c3cc(N)ncn3)C[C@H](O)C2)c1 ZINC000097594916 219036924 /nfs/dbraw/zinc/03/69/24/219036924.db2.gz QXNQVIJOPOOWST-NSHDSACASA-N 0 0 327.348 -0.418 50 30 EBEARN N#Cc1ccc(N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1 ZINC000052474041 132183920 /nfs/dbraw/zinc/18/39/20/132183920.db2.gz SLTWEXGNPSBXAD-UHFFFAOYSA-N 0 0 327.344 -0.249 50 30 EBEARN C[C@]1(NC(=S)N[C@H]2CCS(=O)(=O)C2)CCS(=O)(=O)C1 ZINC000334158983 419350619 /nfs/dbraw/zinc/35/06/19/419350619.db2.gz POMGUKXHIWYRGJ-WPRPVWTQSA-P 0 0 327.473 -0.228 50 30 EBEARN C#CCN1CCN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CC1 ZINC000089268696 419795480 /nfs/dbraw/zinc/79/54/80/419795480.db2.gz QBVCAHYHXYBZMX-QGZVFWFLSA-N 0 0 331.464 -0.070 50 30 EBEARN CC(=O)O[C@@H]1C[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1CC(C)C(=O)C(=O)[C@@]12CO ZINC000031160108 278221128 /nfs/dbraw/zinc/22/11/28/278221128.db2.gz ADFIQZBYNGPCGY-HTJQZXIKSA-N 0 0 338.356 -0.267 50 30 in-vitro EBEARN N#Cc1cnc(Cl)c(CN2CCN(C(=O)Cn3cnnn3)CC2)c1 ZINC000585117177 1128138713 /nfs/dbraw/zinc/13/87/13/1128138713.db2.gz SZFOPYAQMKBCFK-UHFFFAOYSA-N 0 0 346.782 -0.062 50 30 EBEARN C=CCOC[C@@H](O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004317935 210169330 /nfs/dbraw/zinc/16/93/30/210169330.db2.gz UIMQRGCKWJAVMV-NSHDSACASA-N 0 0 349.391 -0.413 50 30 EBEARN COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 ZINC000002254492 209834914 /nfs/dbraw/zinc/83/49/14/209834914.db2.gz ZHSAVTHAMMHUHZ-UHFFFAOYSA-N 0 0 328.350 -0.460 50 30 EBEARN Cn1c(=O)c(C#N)c(N2CCO[C@@H](Cn3cccn3)C2)n(C)c1=O ZINC000069385524 215396524 /nfs/dbraw/zinc/39/65/24/215396524.db2.gz BMEXXNMPHXQRBA-LLVKDONJSA-N 0 0 330.348 -0.942 50 30 EBEARN CC1(C)NC(=O)N(CCCn2c(=O)c(C#N)cn(C3CC3)c2=O)C1=O ZINC000040515573 213331199 /nfs/dbraw/zinc/33/11/99/213331199.db2.gz UBDWDUCXCCYIRA-UHFFFAOYSA-N 0 0 345.359 -0.063 50 30 EBEARN C=CCn1c(Br)nc2c1c(=O)n(CC(N)=O)c(=O)n2C ZINC000000092976 209415164 /nfs/dbraw/zinc/41/51/64/209415164.db2.gz PVCOPUGLBAQPGG-UHFFFAOYSA-N 0 0 342.153 -0.670 50 30 EBEARN CNC(=O)c1cccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c1 ZINC000026729532 212531899 /nfs/dbraw/zinc/53/18/99/212531899.db2.gz TWUUIFDBIAFHKK-UHFFFAOYSA-N 0 0 327.344 -0.073 50 30 EBEARN Cc1csc(C2=C(N)N([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2=O)n1 ZINC000013733232 375974047 /nfs/dbraw/zinc/97/40/47/375974047.db2.gz AUSYBWLPBIVMTI-APPZFPTMSA-N 0 0 329.403 -0.879 50 30 EBEARN C=CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000032777740 375976329 /nfs/dbraw/zinc/97/63/29/375976329.db2.gz UBPSTBKEVBZTDF-CYBMUJFWSA-N 0 0 330.454 -0.365 50 30 EBEARN Cn1ccnc1CN1CCN(CCC(=O)N(CC#N)CC#N)CC1 ZINC000072267717 376023653 /nfs/dbraw/zinc/02/36/53/376023653.db2.gz OZGMMSRADDQOMJ-UHFFFAOYSA-N 0 0 329.408 -0.196 50 30 EBEARN C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)Cn1cnc(C#N)n1 ZINC000014144386 376546923 /nfs/dbraw/zinc/54/69/23/376546923.db2.gz AJPKXODUKHGMLP-VIFPVBQESA-N 0 0 346.372 -0.225 50 30 EBEARN Cn1c2nc(N=NCc3cccnc3)n(CCO)c2c(=O)[nH]c1=O ZINC000005217864 377079544 /nfs/dbraw/zinc/07/95/44/377079544.db2.gz LJALFFWPJQEANT-LZYBPNLTSA-N 0 0 329.320 -0.743 50 30 EBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)C(C)C)c1=O ZINC000007394533 379109524 /nfs/dbraw/zinc/10/95/24/379109524.db2.gz WOOWULSNTNEKLV-LBPRGKRZSA-N 0 0 336.392 -0.296 50 30 EBEARN N#Cc1c(N)n[nH]c1CCCNC(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000065443534 379098906 /nfs/dbraw/zinc/09/89/06/379098906.db2.gz LSPKXMLARZYKQZ-SECBINFHSA-N 0 0 340.409 -0.470 50 30 EBEARN C=CCNC(=O)CN1CCN(Cc2nc3c(cnn3C)c(=O)[nH]2)CC1 ZINC000065440580 379098931 /nfs/dbraw/zinc/09/89/31/379098931.db2.gz HQLLBAOAVRKXKJ-UHFFFAOYSA-N 0 0 345.407 -0.511 50 30 EBEARN C#CC(CC)(CC)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000009367190 211075629 /nfs/dbraw/zinc/07/56/29/211075629.db2.gz UWRHAWZABUPSMG-UHFFFAOYSA-N 0 0 331.376 -0.258 50 30 EBEARN C[C@H](ONC(N)=CC(=O)N1CCOCC1)C(=O)NCC(F)(F)F ZINC000095444392 379505351 /nfs/dbraw/zinc/50/53/51/379505351.db2.gz WETMKXOPGFVNSY-QMMMGPOBSA-N 0 0 340.302 -0.409 50 30 EBEARN Cn1c2nc(N=NCc3ccncc3)n(CCO)c2c(=O)n(C)c1=O ZINC000004170874 379731508 /nfs/dbraw/zinc/73/15/08/379731508.db2.gz YZUQOJJMBWZHGR-UHFFFAOYSA-N 0 0 343.347 -0.733 50 30 EBEARN CC(=O)N1CCC(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)CC1 ZINC000044117810 380428622 /nfs/dbraw/zinc/42/86/22/380428622.db2.gz XUQJLJNMQPTSJY-UHFFFAOYSA-N 0 0 331.376 -0.141 50 30 EBEARN CN1CC(=O)N2CCN(Cc3ccc(C#CCO)s3)C[C@H]2C1=O ZINC000065373539 380988321 /nfs/dbraw/zinc/98/83/21/380988321.db2.gz MXJPUAHYZXMTQY-AWEZNQCLSA-N 0 0 333.413 -0.423 50 30 EBEARN Cc1cc(C(=O)N2CCN(c3nccnc3C#N)C[C@H](O)C2)no1 ZINC000097551436 219034458 /nfs/dbraw/zinc/03/44/58/219034458.db2.gz RZRWZHFHSLXODZ-NSHDSACASA-N 0 0 328.332 -0.032 50 30 EBEARN Cn1c2nc(N=NCc3ccccc3)n(CCO)c2c(=O)n(C)c1=O ZINC000004807680 210282083 /nfs/dbraw/zinc/28/20/83/210282083.db2.gz ZARSFIPPXFZLCN-LICLKQGHSA-N 0 0 342.359 -0.128 50 30 EBEARN N#Cc1cccnc1N1CCN(C(=O)Cc2cnc[nH]2)C[C@H](O)C1 ZINC000097594870 219037358 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