smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=N\OC[C@@H](O)CN1CCOCC1)[C@@H]1COc2ccccc2O1 ZINC000020791677 202054566 /nfs/dbraw/zinc/05/45/66/202054566.db2.gz DNMMGEQEIHMMDT-WVISYZLISA-N 0 0 336.388 0.912 50 30 ECEARN N#Cc1c2n(c(=O)n(C[C@H](O)COc3ccccc3)c1=O)CCC2 ZINC000025464066 202132091 /nfs/dbraw/zinc/13/20/91/202132091.db2.gz YDNFKKMLPSWTRT-LBPRGKRZSA-N 0 0 327.340 0.268 50 30 ECEARN CNC(=O)NC(=O)[C@H](C)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000029243325 202183140 /nfs/dbraw/zinc/18/31/40/202183140.db2.gz QJGBOYXOOKGVLN-JTQLQIEISA-N 0 0 346.391 0.390 50 30 ECEARN N#Cc1cn(C2CC2)c(=O)n(C[C@H](O)COc2ccccc2)c1=O ZINC000031560433 202207232 /nfs/dbraw/zinc/20/72/32/202207232.db2.gz KSGBTZFRZSNDPT-AWEZNQCLSA-N 0 0 327.340 0.656 50 30 ECEARN C#CCNC(=O)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1 ZINC000069954652 202299684 /nfs/dbraw/zinc/29/96/84/202299684.db2.gz XYQBBTVMSXQAPJ-UHFFFAOYSA-N 0 0 327.328 0.480 50 30 ECEARN C=CCn1nc(C(=O)[O-])c2c1CC[C@H]([NH2+]Cc1nnc3n1CCC3)C2 ZINC000067855901 202346253 /nfs/dbraw/zinc/34/62/53/202346253.db2.gz CKPVMDUAFKMMDS-NSHDSACASA-N 0 0 342.403 0.952 50 30 ECEARN N#Cc1ccc(S(=O)(=O)CCn2nc3ccccn3c2=O)cc1 ZINC000075093483 202374909 /nfs/dbraw/zinc/37/49/09/202374909.db2.gz LJACNMNBICJCNI-UHFFFAOYSA-N 0 0 328.353 0.842 50 30 ECEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCOC[C@H]2CC(N)=O)c1 ZINC000072406780 216197202 /nfs/dbraw/zinc/19/72/02/216197202.db2.gz WVSQVEIHIRWMST-OAHLLOKOSA-N 0 0 330.384 0.525 50 30 ECEARN C#CCN1CCN(C(=O)NCCCNC(=O)c2cccc(F)c2)CC1 ZINC000089897411 201370524 /nfs/dbraw/zinc/37/05/24/201370524.db2.gz YAKODGARJWYCGJ-UHFFFAOYSA-N 0 0 346.406 0.906 50 30 ECEARN N#Cc1ccccc1S(=O)(=O)N1CC(N2C(=O)CSC2=O)C1 ZINC000217750338 241272477 /nfs/dbraw/zinc/27/24/77/241272477.db2.gz GDRQOELAWMUYIX-UHFFFAOYSA-N 0 0 337.382 0.627 50 30 ECEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(CCO)c2c(=O)[nH]c1=O ZINC000005180619 201641892 /nfs/dbraw/zinc/64/18/92/201641892.db2.gz 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/nfs/dbraw/zinc/42/87/51/203428751.db2.gz VYZBPQKUAUJOKX-UHFFFAOYSA-N 0 0 335.795 0.253 50 30 ECEARN CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCOC3(CCC3)C2)CC1 ZINC000104354968 204105774 /nfs/dbraw/zinc/10/57/74/204105774.db2.gz CKWHMZANFWUTAB-INIZCTEOSA-N 0 0 334.464 0.934 50 30 ECEARN C#CCN(C(=O)c1ccc2c(c1)ncn2C)[C@@H]1CCS(=O)(=O)C1 ZINC000095435316 218377376 /nfs/dbraw/zinc/37/73/76/218377376.db2.gz HOVWXVONTYGDLI-CYBMUJFWSA-N 0 0 331.397 0.836 50 30 ECEARN Cc1noc([C@@H](C)N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)n1 ZINC000069392186 254485069 /nfs/dbraw/zinc/48/50/69/254485069.db2.gz CBPZACWIIRTLIV-PXAZEXFGSA-N 0 0 346.435 0.865 50 30 ECEARN CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OS(C)(=O)=O)O1 ZINC000016036728 281416487 /nfs/dbraw/zinc/41/64/87/281416487.db2.gz CLCAOXSGSHWACR-RCZSTQMZSA-N 0 0 338.378 0.359 50 30 ECEARN CN1CCN(C(=O)C2(NC(=O)c3cc(C#N)c[nH]3)CCCC2)CC1 ZINC000095407091 290008311 /nfs/dbraw/zinc/00/83/11/290008311.db2.gz JETBXCZRDXAVTQ-UHFFFAOYSA-N 0 0 329.404 0.703 50 30 ECEARN Cc1cc(C)n(C[C@@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)n1 ZINC000069919255 435976030 /nfs/dbraw/zinc/97/60/30/435976030.db2.gz GPHLETGKPDNFSM-ZDUSSCGKSA-N 0 0 342.403 0.438 50 30 ECEARN C=CCNc1nnc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)s1 ZINC000005783461 435991124 /nfs/dbraw/zinc/99/11/24/435991124.db2.gz BZJHKDDDTZMDJD-QMMMGPOBSA-N 0 0 348.475 0.531 50 30 ECEARN COCCCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)n[nH]c1=O ZINC000009501975 436035241 /nfs/dbraw/zinc/03/52/41/436035241.db2.gz AMNHDHRLUWZDMH-AWEZNQCLSA-N 0 0 341.437 0.754 50 30 ECEARN N#Cc1c[nH]nc1NC(=O)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000012322259 436047297 /nfs/dbraw/zinc/04/72/97/436047297.db2.gz VMYNHMUZKPGZIS-UHFFFAOYSA-N 0 0 342.334 0.708 50 30 ECEARN COC(=O)C(CC#CCN1CCOCC1)CC#CCN1CCOCC1 ZINC000019594291 436109452 /nfs/dbraw/zinc/10/94/52/436109452.db2.gz JKYIWKYMMVSCDE-UHFFFAOYSA-N 0 0 348.443 0.227 50 30 ECEARN C[C@H](OC(=O)CC[C@H]1NC(=O)NC1=O)C(=O)Nc1ccccc1C#N ZINC000012946032 436056069 /nfs/dbraw/zinc/05/60/69/436056069.db2.gz 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436351464 /nfs/dbraw/zinc/35/14/64/436351464.db2.gz RGTIQWKVVJUBSC-UHFFFAOYSA-N 0 0 330.388 0.487 50 30 ECEARN C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)c1c[nH]c(=O)cn1 ZINC000082138724 436363335 /nfs/dbraw/zinc/36/33/35/436363335.db2.gz LGYQKINIJBOGGZ-LLVKDONJSA-N 0 0 337.339 0.519 50 30 ECEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCNC(=O)C1 ZINC000046455193 436394876 /nfs/dbraw/zinc/39/48/76/436394876.db2.gz ICOWBGUDEQCSSV-UHFFFAOYSA-N 0 0 326.360 0.109 50 30 ECEARN Cc1ncc([N+](=O)[O-])n1CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 ZINC000096001635 436503215 /nfs/dbraw/zinc/50/32/15/436503215.db2.gz CMIWSZPGPZOYJF-ZDUSSCGKSA-N 0 0 334.380 0.792 50 30 ECEARN N#Cc1cccnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 ZINC000095999607 436504051 /nfs/dbraw/zinc/50/40/51/436504051.db2.gz JHGAOOXOGKGGBB-AWEZNQCLSA-N 0 0 336.417 0.584 50 30 ECEARN COCCN(CCC#N)S(=O)(=O)c1ccccc1S(C)(=O)=O ZINC000096404019 436530022 /nfs/dbraw/zinc/53/00/22/436530022.db2.gz REWUNZLQXWVHNR-UHFFFAOYSA-N 0 0 346.430 0.641 50 30 ECEARN Cc1csc([C@H]2COCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)n1 ZINC000097102777 436538741 /nfs/dbraw/zinc/53/87/41/436538741.db2.gz INMRCTFHJFXSOU-LLVKDONJSA-N 0 0 347.400 0.299 50 30 ECEARN CCCc1nnc([C@@H]2CN(CC(=O)N[C@](C)(C#N)C3CC3)CCO2)[nH]1 ZINC000107056918 436607093 /nfs/dbraw/zinc/60/70/93/436607093.db2.gz HPXPNCWCQRNRBH-SUMWQHHRSA-N 0 0 346.435 0.939 50 30 ECEARN C#CCCN1CCN(C(=O)c2ccc(S(=O)(=O)NC)cc2)CC1 ZINC000058192713 436621237 /nfs/dbraw/zinc/62/12/37/436621237.db2.gz QOVAICSDOLOIBU-UHFFFAOYSA-N 0 0 335.429 0.376 50 30 ECEARN N#Cc1cnn(-c2ccc(C(=O)NCCN3CCOCC3)cc2)c1N ZINC000066239593 436681279 /nfs/dbraw/zinc/68/12/79/436681279.db2.gz KUYIJGWBQFBUKO-UHFFFAOYSA-N 0 0 340.387 0.388 50 30 ECEARN CCOC(=O)[C@@H](CS)NC(=O)c1ccc(CO[N+](=O)[O-])cc1 ZINC000068606025 436751056 /nfs/dbraw/zinc/75/10/56/436751056.db2.gz QCBNHEGCFPZVPY-LLVKDONJSA-N 0 0 328.346 0.986 50 30 ECEARN C[C@]1(O)NC(=O)C(C#N)[C@H](c2ccccc2)[C@@H]1n1cnc([N+](=O)[O-])n1 ZINC000230211479 436716592 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C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1CCNS(C)(=O)=O ZINC000170607200 436946303 /nfs/dbraw/zinc/94/63/03/436946303.db2.gz CQCRDDDKZBHGCC-CQSZACIVSA-N 0 0 336.461 0.614 50 30 ECEARN COCC[C@H](CO)NC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1 ZINC000328598111 437236496 /nfs/dbraw/zinc/23/64/96/437236496.db2.gz KAYHCRIFUYYDDE-GFCCVEGCSA-N 0 0 330.406 0.931 50 30 ECEARN CN(CC(N)=O)C[C@@H]1CN(CC(=O)Nc2nccs2)CCO1 ZINC000328586681 437236756 /nfs/dbraw/zinc/23/67/56/437236756.db2.gz YDVOMCCTFYLTRG-SNVBAGLBSA-N 0 0 327.410 0.899 50 30 ECEARN Cc1nsc(N2CCCN(C(=O)N[C@@H]3CC[S@](=O)C3)CC2)n1 ZINC000328594700 437237599 /nfs/dbraw/zinc/23/75/99/437237599.db2.gz WBLFSSACMDYLQI-XFNZEKPQSA-N 0 0 343.478 0.794 50 30 ECEARN O=C(NCCC1(O)CCC1)N1CCC(C(=O)N2CCOCC2)CC1 ZINC000328881331 437276618 /nfs/dbraw/zinc/27/66/18/437276618.db2.gz MGJLYXPKXVUFIT-UHFFFAOYSA-N 0 0 339.436 0.776 50 30 ECEARN CN1C(=O)N[C@]2(CCN(C(=O)NCc3noc4c3CCCC4)C2)C1=O ZINC000329711764 437403751 /nfs/dbraw/zinc/40/37/51/437403751.db2.gz 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CC(C)n1c(N=NCc2cccnc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004137505 435978227 /nfs/dbraw/zinc/97/82/27/435978227.db2.gz WQDJRKHPVQXTMC-CAOOACKPSA-N 0 0 327.348 0.845 50 30 ECEARN O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO ZINC000004062815 435978542 /nfs/dbraw/zinc/97/85/42/435978542.db2.gz DDNUPCQCTVYXNK-UHFFFAOYSA-N 0 0 343.133 0.501 50 30 ECEARN CCCn1c(N=NCc2ccncc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004816236 435984780 /nfs/dbraw/zinc/98/47/80/435984780.db2.gz SCPQNBVADNBQPW-VCHYOVAHSA-N 0 0 341.375 0.685 50 30 ECEARN C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CCCO)n(C)c1=O ZINC000010335406 436040486 /nfs/dbraw/zinc/04/04/86/436040486.db2.gz RZAQCFSCXWFVHB-LLVKDONJSA-N 0 0 346.391 0.222 50 30 ECEARN Cc1c(NC(=O)Cn2c(=O)c(C#N)cn(C)c2=O)cccc1[N+](=O)[O-] ZINC000011458187 436044581 /nfs/dbraw/zinc/04/45/81/436044581.db2.gz HGNKUHAHDZXZPA-UHFFFAOYSA-N 0 0 343.299 0.274 50 30 ECEARN N#Cc1ncn(CC(=O)Nc2ccc(CN3CCOCC3)cc2)n1 ZINC000014144243 436070601 /nfs/dbraw/zinc/07/06/01/436070601.db2.gz 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Cc1cc(C)c(C#N)c(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1 ZINC000095428409 436495046 /nfs/dbraw/zinc/49/50/46/436495046.db2.gz NSUHBRWZPWSDAW-AWEZNQCLSA-N 0 0 334.445 0.879 50 30 ECEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCCS(N)(=O)=O ZINC000052357196 436506614 /nfs/dbraw/zinc/50/66/14/436506614.db2.gz MRXSQTHKOQSXAO-SECBINFHSA-N 0 0 349.372 0.110 50 30 ECEARN C[C@H]1CCCN(S(=O)(=O)NCCNC(=O)C2N=CC=CC2=O)C1 ZINC000101041908 436547433 /nfs/dbraw/zinc/54/74/33/436547433.db2.gz UOTGYXRLRQOLKF-IVPXEPLCSA-N 0 0 342.421 0.079 50 30 ECEARN CN(CCC#N)C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O ZINC000058246395 436622363 /nfs/dbraw/zinc/62/23/63/436622363.db2.gz ZVZPCNFYXILPFL-QGZVFWFLSA-N 0 0 339.355 0.697 50 30 ECEARN CCN(C[C@H](C)C#N)C(=O)c1cc(S(N)(=O)=O)ccc1OC ZINC000058406401 436624966 /nfs/dbraw/zinc/62/49/66/436624966.db2.gz DZOKCVLWPJELKF-SNVBAGLBSA-N 0 0 325.390 0.964 50 30 ECEARN COCCN(CCC#N)S(=O)(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000225710362 436713372 /nfs/dbraw/zinc/71/33/72/436713372.db2.gz FPLYKQXZWHPXHB-CABCVRRESA-N 0 0 345.465 0.720 50 30 ECEARN Cn1c(NCCc2nc3ccccc3o2)c(C#N)c(=O)n(C)c1=O ZINC000240412838 436758424 /nfs/dbraw/zinc/75/84/24/436758424.db2.gz FODGCFOJDDSWHP-UHFFFAOYSA-N 0 0 325.328 0.751 50 30 ECEARN C[C@@H]1CN(C(=O)Cn2cc(Nc3cnc(C#N)cn3)cn2)C[C@@H](C)O1 ZINC000125558664 436772675 /nfs/dbraw/zinc/77/26/75/436772675.db2.gz ROOYGEYTLIAVTL-VXGBXAGGSA-N 0 0 341.375 0.924 50 30 ECEARN CC(=O)c1ccc(NN=C(C(N)=S)C(=O)N2CCOCC2)cc1 ZINC000254448517 436849789 /nfs/dbraw/zinc/84/97/89/436849789.db2.gz ZQFCGWINWVWUIR-UHFFFAOYSA-N 0 0 334.401 0.802 50 30 ECEARN CCc1nc2n(n1)C[C@H]([NH+]=C([O-])N1CCN3CCOC[C@@H]3C1)CC2 ZINC000329802142 437415116 /nfs/dbraw/zinc/41/51/16/437415116.db2.gz ZCEIQROLIZEHCP-OLZOCXBDSA-N 0 0 334.424 0.086 50 30 ECEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN2CCS(=O)(=O)C[C@@H]2C1 ZINC000521398662 439117561 /nfs/dbraw/zinc/11/75/61/439117561.db2.gz XJDMDIMUZPCHLZ-ZDUSSCGKSA-N 0 0 336.373 0.385 50 30 ECEARN CN(CC(C)(C)CN1CCOCC1)C(=O)Nc1nn(C)cc1C#N ZINC000584908380 439626173 /nfs/dbraw/zinc/62/61/73/439626173.db2.gz VNTCZWWVMDTQRH-UHFFFAOYSA-N 0 0 334.424 1.114 50 30 ECEARN CNC(=O)[C@@H]1CC(=O)N(C2CN(Cc3ccc(OC)c(C#N)c3)C2)C1 ZINC000685941181 549727747 /nfs/dbraw/zinc/72/77/47/549727747.db2.gz UNPUCPALMYWHEP-CQSZACIVSA-N 0 0 342.399 0.346 50 30 ECEARN C#CCOC(=O)c1ccc2c(c1)S(=O)(=O)N(C[C@H]1CCCO1)C2=O ZINC000052406212 214127240 /nfs/dbraw/zinc/12/72/40/214127240.db2.gz PDLBWTVKDDSFOT-GFCCVEGCSA-N 0 0 349.364 0.800 50 30 ECEARN C=CCn1c(=O)c2c(nc3n(CCOC)c(C)c(C)n32)n(C)c1=O ZINC000004314354 210167500 /nfs/dbraw/zinc/16/75/00/210167500.db2.gz DXRFDQXLHKGIBC-UHFFFAOYSA-N 0 0 331.376 0.599 50 30 ECEARN COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COc2ccccc2)c1 ZINC000012918821 201874783 /nfs/dbraw/zinc/87/47/83/201874783.db2.gz ADLRGKFUPJQYKW-CQSZACIVSA-N 0 0 328.324 0.946 50 30 ECEARN N#Cc1c2n(c(=O)n(C[C@H](O)COc3ccc(F)cc3)c1=O)CCC2 ZINC000022966370 202096584 /nfs/dbraw/zinc/09/65/84/202096584.db2.gz RIDLGPOCJYBXKT-LBPRGKRZSA-N 0 0 345.330 0.407 50 30 ECEARN O=S(=O)(N=C1NCN(CCCO)CN1)c1ccc(Cl)cc1 ZINC000030874872 202200435 /nfs/dbraw/zinc/20/04/35/202200435.db2.gz NBNCTXKKRWLBLI-UHFFFAOYSA-N 0 0 332.813 0.177 50 30 ECEARN C[C@@H](NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)c1ccco1 ZINC000031457966 202205760 /nfs/dbraw/zinc/20/57/60/202205760.db2.gz WEWIWHXFAZMRLT-SNVBAGLBSA-N 0 0 328.328 0.687 50 30 ECEARN N#Cc1nc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)ccc1Cl ZINC000075094672 283249308 /nfs/dbraw/zinc/24/93/08/283249308.db2.gz UCJQSXADNCAKKF-NSHDSACASA-N 0 0 340.836 0.916 50 30 ECEARN C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(C(N)=O)CCOCC1 ZINC000052744446 202648786 /nfs/dbraw/zinc/64/87/86/202648786.db2.gz CDCTVIFIVOYHSZ-GFCCVEGCSA-N 0 0 331.372 0.724 50 30 ECEARN CN1CC[C@@H](C(=O)N2CCCN(c3ncccc3C#N)CC2)CC1=O ZINC000055742058 202697916 /nfs/dbraw/zinc/69/79/16/202697916.db2.gz GWDGFGINEHPWPA-CQSZACIVSA-N 0 0 341.415 0.860 50 30 ECEARN CCn1c(=O)[nH]c2cc(C(=O)N(CCC#N)CCC#N)ccc2c1=O ZINC000058290662 202752380 /nfs/dbraw/zinc/75/23/80/202752380.db2.gz UNAANBSEQKZDDW-UHFFFAOYSA-N 0 0 339.355 0.979 50 30 ECEARN Cn1ccnc1[C@@H](O)c1cc2n(n1)CCN(c1cccc(C#N)n1)C2 ZINC000219245462 241372517 /nfs/dbraw/zinc/37/25/17/241372517.db2.gz YLWVSFBCGVHSMO-INIZCTEOSA-N 0 0 335.371 0.985 50 30 ECEARN CN(C)/C=C/C(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000001383284 201504455 /nfs/dbraw/zinc/50/44/55/201504455.db2.gz YJESOILTSJPIJH-CMDGGOBGSA-N 0 0 334.763 0.843 50 30 ECEARN Cc1nc(S(=O)(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cn1C ZINC000225805662 242044664 /nfs/dbraw/zinc/04/46/64/242044664.db2.gz STBFMYVKRNWHHB-NSHDSACASA-N 0 0 348.388 0.232 50 30 ECEARN C#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1 ZINC000020919544 212187775 /nfs/dbraw/zinc/18/77/75/212187775.db2.gz SMKSIQRXJRNFOB-KRWDZBQOSA-N 0 0 347.459 0.595 50 30 ECEARN COC(=O)CN(CCOc1cccc(C#N)c1)CCN1CCOCC1 ZINC000069596202 203024588 /nfs/dbraw/zinc/02/45/88/203024588.db2.gz LPJITNABKOKODP-UHFFFAOYSA-N 0 0 347.415 0.744 50 30 ECEARN C=CCNC(=O)C1(NS(=O)(=O)c2cnn(C)c2)CCCCC1 ZINC000069486027 203092509 /nfs/dbraw/zinc/09/25/09/203092509.db2.gz JRAUPENZWNLYJH-UHFFFAOYSA-N 0 0 326.422 0.704 50 30 ECEARN C#CCN(C(=O)CCNC(=O)OC(C)(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000069558322 203185652 /nfs/dbraw/zinc/18/56/52/203185652.db2.gz DJIVERBFVMYZCJ-GFCCVEGCSA-N 0 0 344.433 0.550 50 30 ECEARN CS(=O)(=O)N1CC[C@]2(O)CCN(c3cc(C#N)ccn3)C[C@@H]2C1 ZINC000095504537 203751353 /nfs/dbraw/zinc/75/13/53/203751353.db2.gz DTMCFQPIDIGBHO-UKRRQHHQSA-N 0 0 336.417 0.176 50 30 ECEARN C=CCNS(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1 ZINC000011904830 211265965 /nfs/dbraw/zinc/26/59/65/211265965.db2.gz XXKBPAGKGMJXSU-JTQLQIEISA-N 0 0 344.414 0.463 50 30 ECEARN C[C@H](CC#N)N(C)S(=O)(=O)N1CCN(c2ncccc2F)CC1 ZINC000282339737 254554252 /nfs/dbraw/zinc/55/42/52/254554252.db2.gz QZGRHVSIVNMCOG-GFCCVEGCSA-N 0 0 341.412 0.821 50 30 ECEARN C=CCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000017115939 258016756 /nfs/dbraw/zinc/01/67/56/258016756.db2.gz SKKOMHOZOCLOOX-UHFFFAOYSA-N 0 0 339.417 0.897 50 30 ECEARN CCCCS(=O)(=O)N=C1NCN(c2ccc([N+](=O)[O-])cc2)CN1 ZINC000004123852 135662598 /nfs/dbraw/zinc/66/25/98/135662598.db2.gz VQTVUHHACUXEFI-UHFFFAOYSA-N 0 0 341.393 0.995 50 30 ECEARN C=C(C)[C@H]1OCC[C@H]1CNC(=O)N1CCC(CS(N)(=O)=O)CC1 ZINC000252500143 276875834 /nfs/dbraw/zinc/87/58/34/276875834.db2.gz SNPQKSUSDSSIHH-UONOGXRCSA-N 0 0 345.465 0.678 50 30 ECEARN CC(C)[C@H](C#N)N1CCN(C(=O)CN2C[C@@H](F)C[C@H]2CO)CC1 ZINC000330587602 280134748 /nfs/dbraw/zinc/13/47/48/280134748.db2.gz XGAZGGBLYJHLFJ-KKUMJFAQSA-N 0 0 326.416 0.083 50 30 ECEARN CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)[C@H](c2ccccc2)C1 ZINC000230114524 290056956 /nfs/dbraw/zinc/05/69/56/290056956.db2.gz ZDHYVTSGDLPPHB-HNNXBMFYSA-N 0 0 339.399 0.449 50 30 ECEARN N#C[C@H]1CN(c2nccn3cnnc23)C[C@@]12C(=O)Nc1ccccc12 ZINC000242140802 294848925 /nfs/dbraw/zinc/84/89/25/294848925.db2.gz WPJLSTOTTQXFIG-APPDUMDISA-N 0 0 331.339 0.974 50 30 ECEARN C=C(C)Cn1c(NCCCOCC)nc2c1c(=O)n(C)c(=O)n2C ZINC000001850437 435961508 /nfs/dbraw/zinc/96/15/08/435961508.db2.gz FAKOOJMNPSNIFK-UHFFFAOYSA-N 0 0 335.408 0.848 50 30 ECEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)cc1 ZINC000005157783 435982667 /nfs/dbraw/zinc/98/26/67/435982667.db2.gz DQJKGIAJSCVYEL-DJKKODMXSA-N 0 0 342.359 0.805 50 30 ECEARN N#Cc1nnn(-c2nc(N3CCCC3)nc(N3CCCC3)n2)c1N ZINC000000110892 435948621 /nfs/dbraw/zinc/94/86/21/435948621.db2.gz FNWYZESGIGFOFY-UHFFFAOYSA-N 0 0 326.368 0.107 50 30 ECEARN CN(CCC#N)C(=O)CN1CCN(C[C@H](O)c2ccccc2)CC1 ZINC000069625465 435953397 /nfs/dbraw/zinc/95/33/97/435953397.db2.gz AIFJDYTUUNCFHQ-KRWDZBQOSA-N 0 0 330.432 0.710 50 30 ECEARN CC(C)[C@@H](C#N)NC(=O)CNC(=O)c1cnc2ccccc2c1O ZINC000069652741 435954076 /nfs/dbraw/zinc/95/40/76/435954076.db2.gz ICFJBVNJAXPAPC-CQSZACIVSA-N 0 0 326.356 0.922 50 30 ECEARN CN(CCC#N)C(=O)CN1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000069625468 435954287 /nfs/dbraw/zinc/95/42/87/435954287.db2.gz AIFJDYTUUNCFHQ-QGZVFWFLSA-N 0 0 330.432 0.710 50 30 ECEARN N#Cc1ccccc1N1CCN(CN2CCN(CCO)C2=O)CC1 ZINC000071792421 436009723 /nfs/dbraw/zinc/00/97/23/436009723.db2.gz MERFGOVQACYYAN-UHFFFAOYSA-N 0 0 329.404 0.368 50 30 ECEARN C#CCN(C[C@H]1CCCO1)C(=O)NC[C@@H](c1cnn(C)c1)N(C)C ZINC000072287731 436038439 /nfs/dbraw/zinc/03/84/39/436038439.db2.gz CPFBEGLLFQTOGK-CVEARBPZSA-N 0 0 333.436 0.847 50 30 ECEARN CCn1cc(C#N)c(=O)n(CC(=O)Nc2cccc(OC)c2)c1=O ZINC000010850187 436038827 /nfs/dbraw/zinc/03/88/27/436038827.db2.gz NFKDNKVOVXKOCK-UHFFFAOYSA-N 0 0 328.328 0.549 50 30 ECEARN C=CCN1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@H]2C(=O)N(CC=C)C(=O)[C@H]21 ZINC000012379075 436050183 /nfs/dbraw/zinc/05/01/83/436050183.db2.gz VKGOZNZCZQYHGA-XBJBOSPKSA-N 0 0 326.352 0.377 50 30 ECEARN CN1N=C(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CCC1=O ZINC000017843839 436103538 /nfs/dbraw/zinc/10/35/38/436103538.db2.gz FRBJRBVRIZOCAF-UHFFFAOYSA-N 0 0 339.399 0.811 50 30 ECEARN C#CCNS(=O)(=O)c1ccc(C(=O)OCc2nnc(CC)o2)cc1 ZINC000032868720 436244428 /nfs/dbraw/zinc/24/44/28/436244428.db2.gz YQAYAXXDHOEWQZ-UHFFFAOYSA-N 0 0 349.368 0.901 50 30 ECEARN Cc1nnc(CN(C)[C@@H]2CCN(CC(=O)NC3(C#N)CCCC3)C2)o1 ZINC000078891377 436283348 /nfs/dbraw/zinc/28/33/48/436283348.db2.gz MSIKCSOSHDEZPP-CQSZACIVSA-N 0 0 346.435 0.837 50 30 ECEARN CS(=O)(=O)N1CCCn2nc(CNc3cc(C#N)ccn3)cc2C1 ZINC000082137571 436363777 /nfs/dbraw/zinc/36/37/77/436363777.db2.gz FVNKOWXBJRPWQE-UHFFFAOYSA-N 0 0 346.416 0.927 50 30 ECEARN N#Cc1nc(N)n(CC(=O)NC(=O)NCc2cccs2)c1C#N ZINC000095349522 436492556 /nfs/dbraw/zinc/49/25/56/436492556.db2.gz XXTVANOXVLHSFQ-UHFFFAOYSA-N 0 0 329.345 0.296 50 30 ECEARN C=CCN1N=C(C)Cn2c1nc1c2c(=O)n(C/C=C\C)c(=O)n1C ZINC000096019633 436503661 /nfs/dbraw/zinc/50/36/61/436503661.db2.gz GGGWEMWGGXFMDY-ALCCZGGFSA-N 0 0 328.376 0.855 50 30 ECEARN N#Cc1ccc(CN2CCN(C(=O)CO)CC2)c(Br)c1 ZINC000097233213 436542367 /nfs/dbraw/zinc/54/23/67/436542367.db2.gz AUTVCVDSTFPPOC-UHFFFAOYSA-N 0 0 338.205 0.957 50 30 ECEARN N#Cc1c(N)n[nH]c1CCCNc1ncnc2c1cnn2CCO ZINC000097200353 436542410 /nfs/dbraw/zinc/54/24/10/436542410.db2.gz 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COCCN(CCC#N)S(=O)(=O)N1CCCC2(CCOCC2)C1 ZINC000225709165 241996717 /nfs/dbraw/zinc/99/67/17/241996717.db2.gz NLDBRQZDFRNZMO-UHFFFAOYSA-N 0 0 345.465 0.986 50 30 ECEARN CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000077311953 203379399 /nfs/dbraw/zinc/37/93/99/203379399.db2.gz JXLKQDFJNOXCNT-IBEHDNSVSA-N 0 0 333.425 0.307 50 30 in-vitro ECEARN C#CCC(CC#CCN1CCOCC1)(C(=O)OCC)C(=O)OCC ZINC000019203192 212004152 /nfs/dbraw/zinc/00/41/52/212004152.db2.gz YSDUNDVSYNJUAM-UHFFFAOYSA-N 0 0 335.400 0.848 50 30 ECEARN C=CCN1C(=O)C(=CC(=O)OC)S/C1=N\c1nc[nH]c1C(N)=O ZINC000004817986 210286066 /nfs/dbraw/zinc/28/60/66/210286066.db2.gz LTCBWGHQKFKTJN-SIIPXYTKSA-N 0 0 335.345 0.314 50 30 ECEARN Cc1cc(N2CC[C@H](NC(=O)NCc3ncoc3C)C2=O)n(C)n1 ZINC000329128308 254598315 /nfs/dbraw/zinc/59/83/15/254598315.db2.gz VHSJUKWKILTZKY-NSHDSACASA-N 0 0 332.364 0.834 50 30 ECEARN N#Cc1ccc(N2CCN(C(=O)[C@@H]3CC(=O)N(C4CC4)C3)CC2)nc1 ZINC000065523658 132810218 /nfs/dbraw/zinc/81/02/18/132810218.db2.gz FRCYXTRUKNFCSS-CQSZACIVSA-N 0 0 339.399 0.613 50 30 ECEARN COc1cccc(C=NN2C(=S)N[C@@H]3[C@H]2N(C)C(=O)N3C)c1O ZINC000225439525 295282471 /nfs/dbraw/zinc/28/24/71/295282471.db2.gz MHOFXQFWBAVWLA-WVVQMSQFSA-N 0 0 335.389 0.574 50 30 ECEARN C=CC[C@H](NC(C)=O)C(=O)N1CCCN(Cc2cnn(C)c2)CC1 ZINC000069771905 435965766 /nfs/dbraw/zinc/96/57/66/435965766.db2.gz GRWZLYCQFXDNQG-INIZCTEOSA-N 0 0 333.436 0.535 50 30 ECEARN C=CCOc1ccccc1/C=c1\sc2nc(=O)c(C)nn2c1=O ZINC000002508929 435966900 /nfs/dbraw/zinc/96/69/00/435966900.db2.gz MRBZZHQPHWESIY-LCYFTJDESA-N 0 0 327.365 0.932 50 30 ECEARN C/C(C[C@@H]1C[C@H](COCCOC(C)C)OC1=O)=N\NC(N)=S ZINC000004794930 435980125 /nfs/dbraw/zinc/98/01/25/435980125.db2.gz TXOIYQKACBWDQF-DYBVGFEPSA-N 0 0 331.438 0.959 50 30 ECEARN CCCn1c(N=NCc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000005164853 435982366 /nfs/dbraw/zinc/98/23/66/435982366.db2.gz NCRXVRSSKAFYKA-RQZCQDPDSA-N 0 0 342.359 0.985 50 30 ECEARN Cn1c2cn(/N=C/c3cccc([N+](=O)[O-])c3)cc2c(=O)n(C)c1=O ZINC000000198821 435952030 /nfs/dbraw/zinc/95/20/30/435952030.db2.gz WWIBODYWGNCJBH-FRKPEAEDSA-N 0 0 327.300 0.829 50 30 ECEARN CC(C)CN1C(=O)C(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000007211773 436008808 /nfs/dbraw/zinc/00/88/08/436008808.db2.gz SVORYNGDHBQAAJ-UHFFFAOYSA-N 0 0 334.376 0.776 50 30 ECEARN C#CCNC(=O)CN1CCCN([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC000071907422 436028459 /nfs/dbraw/zinc/02/84/59/436028459.db2.gz OBBUPLSFFSADII-HNNXBMFYSA-N 0 0 334.464 0.191 50 30 ECEARN C[C@@H](OC(=O)CC[C@H]1NC(=O)NC1=O)C(=O)Nc1ccccc1C#N ZINC000012946027 436057373 /nfs/dbraw/zinc/05/73/73/436057373.db2.gz RDPXNEJUSKSNSV-BXKDBHETSA-N 0 0 344.327 0.417 50 30 ECEARN COC(=O)[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(C)=O ZINC000032215034 436234867 /nfs/dbraw/zinc/23/48/67/436234867.db2.gz KCONJLWEYUCWTH-GXTWGEPZSA-N 0 0 341.385 0.863 50 30 ECEARN CCOC(=O)c1c(=O)n(N)[n-][n+]1CC(=O)c1ccc(Cl)cc1 ZINC000033436118 436253986 /nfs/dbraw/zinc/25/39/86/436253986.db2.gz FBJMEPJTTRICJL-UHFFFAOYSA-O 0 0 325.732 0.303 50 30 ECEARN CC(C)(S)[C@@H]1C(=O)O[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N21 ZINC000039931758 436263146 /nfs/dbraw/zinc/26/31/46/436263146.db2.gz AZOBHUSKIAQJDL-DYEKYZERSA-N 0 0 334.397 0.516 50 30 ECEARN N#Cc1ccnc(N2CCN(C(=O)N[C@H]3CCCCNC3=O)CC2)c1 ZINC000044967994 436357347 /nfs/dbraw/zinc/35/73/47/436357347.db2.gz GLGVGJWZXMUFPZ-AWEZNQCLSA-N 0 0 342.403 0.454 50 30 ECEARN Cc1nc(CN(C)[C@@H]2CCN(CC(=O)NC3(C#N)CCCC3)C2)no1 ZINC000095402254 436494997 /nfs/dbraw/zinc/49/49/97/436494997.db2.gz RLWQRKDIMDKJGD-CQSZACIVSA-N 0 0 346.435 0.837 50 30 ECEARN N#Cc1nc(N)n(CC(=O)NC[C@H]2CCN(c3ccccc3)C2)c1C#N ZINC000095990804 436503523 /nfs/dbraw/zinc/50/35/23/436503523.db2.gz DOXGRGDRRFLKBO-CYBMUJFWSA-N 0 0 349.398 0.851 50 30 ECEARN C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CCO)c1=N ZINC000100815559 436547237 /nfs/dbraw/zinc/54/72/37/436547237.db2.gz STYDOCVQYOHAOJ-UHFFFAOYSA-N 0 0 339.355 0.037 50 30 ECEARN COCC(N)=NOCC(=O)Nc1cc(OC)c(OC)c(OC)c1 ZINC000058203111 436621881 /nfs/dbraw/zinc/62/18/81/436621881.db2.gz DOVCMEBSDXVTCR-UHFFFAOYSA-N 0 0 327.337 0.586 50 30 ECEARN CC(=O)N1CCN(CCNS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000058178193 436620881 /nfs/dbraw/zinc/62/08/81/436620881.db2.gz IVUMYNHLZWOUKR-UHFFFAOYSA-N 0 0 336.417 0.001 50 30 ECEARN O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)ON1C(=O)CCC1=O ZINC000059662278 436632225 /nfs/dbraw/zinc/63/22/25/436632225.db2.gz YMXHPSHLTSZXKH-VYUIOLGVSA-N 0 0 341.389 0.319 50 30 in-vitro ECEARN N#CCn1nc2c(S(=O)(=O)N3CCCCCC3)cccn2c1=O ZINC000065129334 436652433 /nfs/dbraw/zinc/65/24/33/436652433.db2.gz LJCVNWFDLCCSAB-UHFFFAOYSA-N 0 0 335.389 0.584 50 30 ECEARN C#Cc1cccc(N(CC)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 ZINC000065614455 436669776 /nfs/dbraw/zinc/66/97/76/436669776.db2.gz IUGDBTZUBUNSHV-UHFFFAOYSA-N 0 0 347.396 0.281 50 30 ECEARN CN(CCNc1c(C#N)c(=O)n(C)c(=O)n1C)C(=O)OC(C)(C)C ZINC000065624673 436670917 /nfs/dbraw/zinc/67/09/17/436670917.db2.gz WEJXSMNJDVRNGC-UHFFFAOYSA-N 0 0 337.380 0.234 50 30 ECEARN COCCN(CCC#N)S(=O)(=O)N1CCc2cc[nH]c(=O)c2C1 ZINC000242197033 436759925 /nfs/dbraw/zinc/75/99/25/436759925.db2.gz XHGHUJTVSPDTSC-UHFFFAOYSA-N 0 0 340.405 0.252 50 30 ECEARN Cc1noc([C@H](C)N2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)n1 ZINC000069392193 436771527 /nfs/dbraw/zinc/77/15/27/436771527.db2.gz CBPZACWIIRTLIV-SJCJKPOMSA-N 0 0 346.435 0.865 50 30 ECEARN N#Cc1ccc(S(=O)(=O)N[C@H]2CN(c3ccc(F)cc3)C2=O)cn1 ZINC000253428674 436846146 /nfs/dbraw/zinc/84/61/46/436846146.db2.gz NJGSAWTXMZIQRQ-AWEZNQCLSA-N 0 0 346.343 0.786 50 30 ECEARN C=CCN1CC[C@@H](Nc2ccccc2C(=O)NCCNC(C)=O)C1=O ZINC000252497591 436836587 /nfs/dbraw/zinc/83/65/87/436836587.db2.gz QKNWALMTCSZLIH-MRXNPFEDSA-N 0 0 344.415 0.751 50 30 ECEARN C[C@@]1(NC(=S)N[C@@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1 ZINC000334159554 437296586 /nfs/dbraw/zinc/29/65/86/437296586.db2.gz XSWRYYDCTCVMOA-MNOVXSKESA-P 0 0 341.500 0.163 50 30 ECEARN C=C(C)CNC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cn1 ZINC000390835700 438437314 /nfs/dbraw/zinc/43/73/14/438437314.db2.gz VIAJNDRQQSSBHY-UHFFFAOYSA-N 0 0 340.405 0.800 50 30 ECEARN N#Cc1cccc(N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)n1 ZINC000378534796 438397572 /nfs/dbraw/zinc/39/75/72/438397572.db2.gz QOLKEOOCRVSQEC-AWEZNQCLSA-N 0 0 336.417 0.584 50 30 ECEARN N#CCCN(CCC#N)C(=O)CN1CCN(c2cc(F)ncn2)CC1 ZINC000408522765 438582645 /nfs/dbraw/zinc/58/26/45/438582645.db2.gz DDLBEAIHZUCMAD-UHFFFAOYSA-N 0 0 345.382 0.394 50 30 ECEARN Cc1[nH]c(CN2CCN(S(=O)(=O)N3CCCC3)CC2)cc1C#N ZINC000584891692 439624456 /nfs/dbraw/zinc/62/44/56/439624456.db2.gz ILYAYTPRAPRFFQ-UHFFFAOYSA-N 0 0 337.449 0.653 50 30 ECEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1 ZINC000012598879 518291614 /nfs/dbraw/zinc/29/16/14/518291614.db2.gz OAGMHCGIJGJDBM-UHFFFAOYSA-N 0 0 346.364 0.966 50 30 ECEARN C=CCNc1nnc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)s1 ZINC000005783456 518966857 /nfs/dbraw/zinc/96/68/57/518966857.db2.gz BZJHKDDDTZMDJD-MRVPVSSYSA-N 0 0 348.475 0.531 50 30 ECEARN C[C@](C#N)(NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1)C1CC1 ZINC000012884792 525135058 /nfs/dbraw/zinc/13/50/58/525135058.db2.gz 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C=CCn1nc(C)c(CCC(=O)NCC(=O)N2CCOCC2)c1C ZINC000072242961 202357816 /nfs/dbraw/zinc/35/78/16/202357816.db2.gz CDYJLVQSZZMLSY-UHFFFAOYSA-N 0 0 334.420 0.594 50 30 ECEARN N#Cc1c(F)cccc1NCCNC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000042868684 202503244 /nfs/dbraw/zinc/50/32/44/202503244.db2.gz ASIBRERAEAMDRP-JTQLQIEISA-N 0 0 340.380 0.596 50 30 ECEARN Cn1c(=O)c(C#N)c(N2CC[C@H](CNc3ccccn3)C2)n(C)c1=O ZINC000097200873 201383222 /nfs/dbraw/zinc/38/32/22/201383222.db2.gz ZYVATGAENRREBG-GFCCVEGCSA-N 0 0 340.387 0.289 50 30 ECEARN CN1O[C@H](Cn2cc(C#N)c(=O)n(C)c2=O)C[C@H]1c1ccccc1 ZINC000005669924 201659250 /nfs/dbraw/zinc/65/92/50/201659250.db2.gz WDQCSKQKXTWPGJ-GJZGRUSLSA-N 0 0 326.356 0.796 50 30 ECEARN CCc1nn(CCN2C(=O)NC(C)(C)C2=O)c(=O)c(C#N)c1CC ZINC000071882303 203135741 /nfs/dbraw/zinc/13/57/41/203135741.db2.gz MUBGZGQGXCVUSR-UHFFFAOYSA-N 0 0 331.376 0.570 50 30 ECEARN CCc1nn(Cc2nc(N)nc(N(C)C)n2)c(=O)c(C#N)c1CC ZINC000071893988 203140572 /nfs/dbraw/zinc/14/05/72/203140572.db2.gz 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C#CCNC(=O)CS(=O)(=O)N1CCN(c2cccc(C)c2)CC1 ZINC000055127532 518275484 /nfs/dbraw/zinc/27/54/84/518275484.db2.gz ODWDLETVKGQVSI-UHFFFAOYSA-N 0 0 335.429 0.196 50 30 ECEARN CC(C)N1CCC[C@@H](ON=C(N)CN2CCOC(C)(C)C2)C1=O ZINC000095963477 519676653 /nfs/dbraw/zinc/67/66/53/519676653.db2.gz IPTSVQZCPWOGAX-CYBMUJFWSA-N 0 0 326.441 0.785 50 30 ECEARN C[C@H]1CCCCN1S(=O)(=O)NCCNC(=O)C1N=CC=CC1=O ZINC000102661389 526251585 /nfs/dbraw/zinc/25/15/85/526251585.db2.gz CLHQROWRNAKQSX-IVPXEPLCSA-N 0 0 342.421 0.222 50 30 ECEARN N#CCCNC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000012686634 526461021 /nfs/dbraw/zinc/46/10/21/526461021.db2.gz SSBIXCDJFWCGPV-UHFFFAOYSA-N 0 0 342.446 0.084 50 30 ECEARN N=C(NOC(=O)CCN1C(=O)c2ccccc2C1=O)c1cccnc1 ZINC000005077456 526807492 /nfs/dbraw/zinc/80/74/92/526807492.db2.gz NWMITCHTISKBAA-UHFFFAOYSA-N 0 0 338.323 0.931 50 30 ECEARN Cc1cc(NC(N)=N[N+](=O)[O-])ccc1NS(=O)(=O)NC(C)C ZINC000027572273 545663484 /nfs/dbraw/zinc/66/34/84/545663484.db2.gz OSEDWGOIUMOBJM-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/46/16/71/209461671.db2.gz PGMFRDTWNQLXJN-SOFGYWHQSA-N 0 0 334.763 0.843 50 30 ECEARN COCc1nc([C@H]2C[C@@H](NC(=O)c3cc(C#N)cn3C)C2)cc(=O)[nH]1 ZINC000219006114 241360353 /nfs/dbraw/zinc/36/03/53/241360353.db2.gz AIFGEAZHIQLMGH-HAQNSBGRSA-N 0 0 341.371 0.802 50 30 ECEARN CCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1cnc(C#N)n1 ZINC000021914818 212262725 /nfs/dbraw/zinc/26/27/25/212262725.db2.gz BZWCAHJXHHUCTM-GFCCVEGCSA-N 0 0 327.344 0.838 50 30 ECEARN N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2cnn3c2OCCC3)C1 ZINC000225803266 242042780 /nfs/dbraw/zinc/04/27/80/242042780.db2.gz UKMWCIADTFKTEN-LLVKDONJSA-N 0 0 340.343 0.621 50 30 ECEARN C[C@@]1(c2ccco2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O ZINC000014139056 211691843 /nfs/dbraw/zinc/69/18/43/211691843.db2.gz KTYZJCGTMWAOCY-HNNXBMFYSA-N 0 0 330.344 0.999 50 30 ECEARN N#Cc1cccc(N2CCC3(CCC(=O)N(CC(N)=O)C3)CC2)n1 ZINC000092077191 218116377 /nfs/dbraw/zinc/11/63/77/218116377.db2.gz OVJDZZSLDRVYED-UHFFFAOYSA-N 0 0 327.388 0.648 50 30 ECEARN CCCn1c(N)c(C(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O ZINC000009996170 211139550 /nfs/dbraw/zinc/13/95/50/211139550.db2.gz RBEMCUXLMFCINV-UHFFFAOYSA-N 0 0 342.355 0.673 50 30 ECEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1ccncc1 ZINC000009476609 211087787 /nfs/dbraw/zinc/08/77/87/211087787.db2.gz CTZSFIAKVKXLJU-CPPWGUNISA-N 0 0 338.414 0.532 50 30 ECEARN Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009281289 211061726 /nfs/dbraw/zinc/06/17/26/211061726.db2.gz ZCGGWFUBPQRUNL-VIZOYTHASA-N 0 0 343.303 0.315 50 30 ECEARN C[C@H](C(=O)/N=C1/NC(=O)[C@H](C)S1)N1C(=O)c2ccccc2C1=O ZINC000009071869 211038023 /nfs/dbraw/zinc/03/80/23/211038023.db2.gz YWPDAFFLOGPAGJ-SFYZADRCSA-N 0 0 331.353 0.805 50 30 ECEARN CS(=O)(=O)OCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008854826 211012277 /nfs/dbraw/zinc/01/22/77/211012277.db2.gz OXSPCWJGPSDMRP-UHFFFAOYSA-N 0 0 349.321 0.908 50 30 ECEARN N#Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)c1 ZINC000299790613 258096184 /nfs/dbraw/zinc/09/61/84/258096184.db2.gz BPPXEPOVNLPAMT-GJZGRUSLSA-N 0 0 345.384 0.684 50 30 ECEARN N#Cc1ccccc1S(=O)(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12 ZINC000299791264 258096616 /nfs/dbraw/zinc/09/66/16/258096616.db2.gz DXIFLEWYCIGFFN-KBPBESRZSA-N 0 0 345.384 0.684 50 30 ECEARN N#Cc1ccc(C(=O)NC2CCN(CC(=O)NC3CC3)CC2)cn1 ZINC000299798240 258102283 /nfs/dbraw/zinc/10/22/83/258102283.db2.gz RPXBINURWCEHPQ-UHFFFAOYSA-N 0 0 327.388 0.426 50 30 ECEARN N#Cc1ccc(N2CCC(C(=O)N3CCC[C@H](C(N)=O)C3)CC2)nc1 ZINC000065529331 132810553 /nfs/dbraw/zinc/81/05/53/132810553.db2.gz ZIVNNJCMIKXGCQ-HNNXBMFYSA-N 0 0 341.415 0.894 50 30 ECEARN Cn1c(N2CCN(c3ccccc3F)CC2)c(C#N)c(=O)n(C)c1=O ZINC000011490475 135690117 /nfs/dbraw/zinc/69/01/17/135690117.db2.gz OMBVEMDATLCJBY-UHFFFAOYSA-N 0 0 343.362 0.421 50 30 ECEARN CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1 ZINC000069898650 435975496 /nfs/dbraw/zinc/97/54/96/435975496.db2.gz CDPSWBRPKUWIOP-CABCVRRESA-N 0 0 336.436 0.222 50 30 ECEARN C#CCNC(=O)CN1CCCN(C(=O)COc2ccc(C)cc2)CC1 ZINC000069974508 435978689 /nfs/dbraw/zinc/97/86/89/435978689.db2.gz QECHJVHJQSNQIZ-UHFFFAOYSA-N 0 0 343.427 0.658 50 30 ECEARN Cc1ccccc1CN1CCN(C(=O)CN(CC#N)CC#N)CC1 ZINC000069974266 435979319 /nfs/dbraw/zinc/97/93/19/435979319.db2.gz MXVKVMBFADOAKF-UHFFFAOYSA-N 0 0 325.416 0.988 50 30 ECEARN CC(=O)N1c2ccc(Br)cc2/C(=N/NC(N)=S)C1=O ZINC000005685901 435992322 /nfs/dbraw/zinc/99/23/22/435992322.db2.gz IEJXWEVUNSBXAB-ZROIWOOFSA-N 0 0 341.190 0.880 50 30 ECEARN C#CCN(C[C@H]1CCCO1)C(=O)NC[C@H](c1cnn(C)c1)N(C)C ZINC000072287730 436040244 /nfs/dbraw/zinc/04/02/44/436040244.db2.gz CPFBEGLLFQTOGK-HZPDHXFCSA-N 0 0 333.436 0.847 50 30 ECEARN C=CCNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)c(C)c1 ZINC000012385591 436051311 /nfs/dbraw/zinc/05/13/11/436051311.db2.gz IWLGRIXVUATXJO-OAHLLOKOSA-N 0 0 331.416 0.996 50 30 ECEARN CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000017306822 436100914 /nfs/dbraw/zinc/10/09/14/436100914.db2.gz 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/nfs/dbraw/zinc/25/20/04/436252004.db2.gz UKHBGUZQXVLQDW-UHFFFAOYSA-N 0 0 331.372 0.502 50 30 ECEARN CS(=O)(=O)N1CCCN(C(=O)COc2ccccc2C#N)CC1 ZINC000048310974 436448531 /nfs/dbraw/zinc/44/85/31/436448531.db2.gz WPAZILDTYDMWQY-UHFFFAOYSA-N 0 0 337.401 0.431 50 30 ECEARN CN(CCCNc1c(C#N)c(=O)n(C)c(=O)n1C)CC(F)(F)F ZINC000047272467 436414544 /nfs/dbraw/zinc/41/45/44/436414544.db2.gz YCNVQKQLFADDBO-UHFFFAOYSA-N 0 0 333.314 0.252 50 30 ECEARN N#Cc1ccc(C(=O)N2CCC[C@@H](c3nccn3CC(N)=O)C2)cn1 ZINC000095525902 436500596 /nfs/dbraw/zinc/50/05/96/436500596.db2.gz NPIZIVHRUACYPP-CYBMUJFWSA-N 0 0 338.371 0.655 50 30 ECEARN C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)c2ccccc2C)c1=O ZINC000096435717 436531527 /nfs/dbraw/zinc/53/15/27/436531527.db2.gz YAJATCWMAQEEFD-OAHLLOKOSA-N 0 0 343.383 0.586 50 30 ECEARN CNC(=O)[C@@H](C#N)C(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000100700561 436547338 /nfs/dbraw/zinc/54/73/38/436547338.db2.gz YPUJCYROSSYHKV-JSGCOSHPSA-N 0 0 329.356 0.499 50 30 ECEARN CS(=O)(=O)O[C@@H]1[C@@H]2C=C[C@@H]3[C@H](OS(C)(=O)=O)[C@@H]4C=C[C@H]1[C@@H]4[C@H]23 ZINC000101141711 436548991 /nfs/dbraw/zinc/54/89/91/436548991.db2.gz ZTRSSZNUSXNZOE-WBRCCVPBSA-N 0 0 346.426 0.540 50 30 ECEARN O=C(NCCNS(=O)(=O)CCc1ccccc1)C1N=CC=CC1=O ZINC000104016304 436557370 /nfs/dbraw/zinc/55/73/70/436557370.db2.gz SXEHALLUMBUZAT-FOCLMDBBSA-N 0 0 349.412 0.675 50 30 ECEARN N#Cc1ccc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(F)c1 ZINC000058415146 436624702 /nfs/dbraw/zinc/62/47/02/436624702.db2.gz VBZJBWWPLGNANE-UHFFFAOYSA-N 0 0 346.362 0.205 50 30 ECEARN CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@H](NS(C)(=O)=O)C1 ZINC000058428751 436626271 /nfs/dbraw/zinc/62/62/71/436626271.db2.gz ABBXTEAKZYLGMA-GXTWGEPZSA-N 0 0 330.454 0.054 50 30 ECEARN CCCc1nnc([C@@H]2CN([C@H](C)C(=O)N(C)CCC#N)CCO2)[nH]1 ZINC000107141198 436608929 /nfs/dbraw/zinc/60/89/29/436608929.db2.gz PWMBLTHBUFBVLH-OLZOCXBDSA-N 0 0 334.424 0.891 50 30 ECEARN CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CCN(c1ncccc1C#N)C2 ZINC000223908139 436708838 /nfs/dbraw/zinc/70/88/38/436708838.db2.gz WVVHZJAIFJYTOU-OAHLLOKOSA-N 0 0 340.387 0.682 50 30 ECEARN CN(CCCOCc1ccccc1)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000225580249 436712220 /nfs/dbraw/zinc/71/22/20/436712220.db2.gz FZFFXIMRFJOXDY-UHFFFAOYSA-N 0 0 342.399 0.999 50 30 ECEARN N#Cc1ccc(N2CCC[C@H](n3cc(C(=O)NCCO)nn3)C2)nc1 ZINC000067694558 436720453 /nfs/dbraw/zinc/72/04/53/436720453.db2.gz JJKYNMHLXCZKJP-ZDUSSCGKSA-N 0 0 341.375 0.108 50 30 ECEARN C=CCNC(=O)[C@@H](C)S(=O)(=O)Cc1cccc(OCC(N)=O)c1 ZINC000069419212 436773366 /nfs/dbraw/zinc/77/33/66/436773366.db2.gz XFDPHENFAYPZQW-LLVKDONJSA-N 0 0 340.401 0.156 50 30 ECEARN CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)C[C@H]2CCC[C@H]2O)CC1 ZINC000252486013 436834574 /nfs/dbraw/zinc/83/45/74/436834574.db2.gz CLPGGWUBFSEBRY-IXDOHACOSA-N 0 0 336.480 0.772 50 30 ECEARN C=CCN1CC[C@H](Nc2ccccc2C(=O)NCCNC(C)=O)C1=O ZINC000252497590 436835619 /nfs/dbraw/zinc/83/56/19/436835619.db2.gz QKNWALMTCSZLIH-INIZCTEOSA-N 0 0 344.415 0.751 50 30 ECEARN Cc1ccc(S(=O)(=O)NCCC(=O)ON2C(=O)CCC2=O)cc1 ZINC000135645945 436919975 /nfs/dbraw/zinc/91/99/75/436919975.db2.gz VKGQENHTBXNQJU-UHFFFAOYSA-N 0 0 340.357 0.271 50 30 ECEARN NS(=O)(=O)C[C@H]1CCCN1C(=O)Nc1cnn(CC(F)F)c1 ZINC000330709862 303439406 /nfs/dbraw/zinc/43/94/06/303439406.db2.gz SQOWFVXJBWKTLJ-SECBINFHSA-N 0 0 337.352 0.447 50 30 ECEARN Cc1noc([C@H]2CCN(C(=O)NCCC(=O)N3CCOCC3)C2)n1 ZINC000329070093 437313621 /nfs/dbraw/zinc/31/36/21/437313621.db2.gz YJGPLRGEEYIZCX-LBPRGKRZSA-N 0 0 337.380 0.330 50 30 ECEARN C[C@@H]1CN([C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C[C@H](C(N)=O)O1 ZINC000182846150 437365087 /nfs/dbraw/zinc/36/50/87/437365087.db2.gz FYVCXWRRJSDFIE-DAXOMENPSA-N 0 0 342.399 0.628 50 30 ECEARN CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)NCc1ncnn1CC)CC2 ZINC000330031042 437446702 /nfs/dbraw/zinc/44/67/02/437446702.db2.gz SMQCOYMSCBKCSL-CHWSQXEVSA-N 0 0 337.424 0.964 50 30 ECEARN C#Cc1cccc(N(CC)C(=O)Cn2cc(S(N)(=O)=O)cn2)c1 ZINC000390834164 438437148 /nfs/dbraw/zinc/43/71/48/438437148.db2.gz 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C#CCNC(=O)CN1CCN(C(=O)/C=C\c2ccnc(Cl)c2)CC1 ZINC000491788998 439451090 /nfs/dbraw/zinc/45/10/90/439451090.db2.gz UBUSNHVHLIARPS-ARJAWSKDSA-N 0 0 346.818 0.642 50 30 ECEARN C#C[C@@H](NC(=O)CN1C(=O)COc2ccccc21)C1CCOCC1 ZINC000583651346 439495737 /nfs/dbraw/zinc/49/57/37/439495737.db2.gz KIWVNAYJZKPEEX-CQSZACIVSA-N 0 0 328.368 0.957 50 30 ECEARN C#C[C@H](NC(=O)CN1C(=O)COc2ccccc21)C1CCOCC1 ZINC000583651343 439495907 /nfs/dbraw/zinc/49/59/07/439495907.db2.gz KIWVNAYJZKPEEX-AWEZNQCLSA-N 0 0 328.368 0.957 50 30 ECEARN Cn1c(=O)[nH]c(=O)c2nc(CC(=O)c3ccc(C#N)cc3)c(=O)[nH]c21 ZINC000585152540 439635897 /nfs/dbraw/zinc/63/58/97/439635897.db2.gz ZAVGMGKVQWKZHH-WDZFZDKYSA-N 0 0 337.295 0.650 50 30 ECEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2C[C@H](C)OC2=O)c1 ZINC000288624143 518956574 /nfs/dbraw/zinc/95/65/74/518956574.db2.gz OTGQHLLVBJZTIQ-GWCFXTLKSA-N 0 0 338.385 0.585 50 30 ECEARN COC(=O)c1cc(C=Nn2cnnc2)cc(C=Nn2cnnc2)c1O ZINC000244707987 545934511 /nfs/dbraw/zinc/93/45/11/545934511.db2.gz 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Cn1cc(CNC(=O)N2CCN3CCOC[C@@H]3C2)c(C(F)(F)F)n1 ZINC000328587459 437237933 /nfs/dbraw/zinc/23/79/33/437237933.db2.gz WASDBWJNFPYYSA-NSHDSACASA-N 0 0 347.341 0.869 50 30 ECEARN O=C(N=C1C=CC(C(=O)NC2CC2)=CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158342 437297281 /nfs/dbraw/zinc/29/72/81/437297281.db2.gz HVWJMWDBQDIZLT-CYBMUJFWSA-N 0 0 337.401 0.972 50 30 ECEARN COCCN1CCN(C(=O)N[C@@H]2CCCS(=O)(=O)C2)C[C@@H]1C ZINC000329835218 437419466 /nfs/dbraw/zinc/41/94/66/437419466.db2.gz LIICKNFLLJSYFH-QWHCGFSZSA-N 0 0 333.454 0.130 50 30 ECEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@]2(C)CCOC2=O)c1 ZINC000292527221 437698973 /nfs/dbraw/zinc/69/89/73/437698973.db2.gz QXPAZLVOSCZHLH-OAHLLOKOSA-N 0 0 338.385 0.586 50 30 ECEARN N#Cc1ccc(CCC(=O)NCCOCCN2C(=O)CCC2=O)cc1 ZINC000575619114 438751479 /nfs/dbraw/zinc/75/14/79/438751479.db2.gz GUFGFLAUSBXEFD-UHFFFAOYSA-N 0 0 343.383 0.773 50 30 ECEARN N#Cc1ccnc(O[C@H]2CCCN(C(=O)CN3C(=O)CCC3=O)C2)c1 ZINC000575612242 438752163 /nfs/dbraw/zinc/75/21/63/438752163.db2.gz 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C[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCN1Cc1nccn1C ZINC000069455131 436775013 /nfs/dbraw/zinc/77/50/13/436775013.db2.gz WHQMDJRAJUCHHP-KDOFPFPSSA-N 0 0 344.463 0.735 50 30 ECEARN Cc1ccc(N(CCC#N)C(=O)Cn2ccc(=O)n(C)c2=O)cc1 ZINC000069519913 436777355 /nfs/dbraw/zinc/77/73/55/436777355.db2.gz ODDSEJQHDDIECC-UHFFFAOYSA-N 0 0 326.356 0.802 50 30 ECEARN CNC(=O)[C@@H]1CN(C[C@](C)(O)CN(C)C(=O)OC(C)(C)C)CCO1 ZINC000328596995 437237129 /nfs/dbraw/zinc/23/71/29/437237129.db2.gz CGXGKRZVVOIJNQ-BLLLJJGKSA-N 0 0 345.440 0.891 50 30 ECEARN CNS(=O)(=O)CCNC(=O)N1CCC(c2nccs2)CC1 ZINC000328587936 437237150 /nfs/dbraw/zinc/23/71/50/437237150.db2.gz KDOUOBSQGUBTIY-UHFFFAOYSA-N 0 0 332.451 0.786 50 30 ECEARN CS(=O)(=O)NCCNC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000426414479 438057562 /nfs/dbraw/zinc/05/75/62/438057562.db2.gz FLSSOMNRKGDPEL-UHFFFAOYSA-N 0 0 336.413 0.859 50 30 ECEARN N#Cc1ccc(CNc2cc([C@@H]3CCOC3)nc(NCCO)n2)cc1 ZINC000426552253 438065768 /nfs/dbraw/zinc/06/57/68/438065768.db2.gz 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CC(=O)N1CCN(C(=O)[C@@H](C)OC(=O)c2cccc(C#N)c2)CC1 ZINC000023630078 212386148 /nfs/dbraw/zinc/38/61/48/212386148.db2.gz FDMWSOBKCIWWRC-GFCCVEGCSA-N 0 0 329.356 0.794 50 30 ECEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)CN(C)c1ncccn1 ZINC000023173746 212358417 /nfs/dbraw/zinc/35/84/17/212358417.db2.gz DPRYYWXGPNQMNS-BLLLJJGKSA-N 0 0 333.392 0.899 50 30 ECEARN C=CCN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1 ZINC000019322496 212015553 /nfs/dbraw/zinc/01/55/53/212015553.db2.gz PMMSWOWUCUHILD-UHFFFAOYSA-N 0 0 337.405 0.286 50 30 ECEARN C#CCNC(=O)CN1CCCN(C(=O)CCc2cccnc2)CC1 ZINC000079049221 217182053 /nfs/dbraw/zinc/18/20/53/217182053.db2.gz WKLKFZDAJJNSTQ-UHFFFAOYSA-N 0 0 328.416 0.298 50 30 ECEARN CCc1nc2n(n1)CCC[C@@H]2Nc1c(C#N)c(=O)n(C)c(=O)n1C ZINC000088755102 217766500 /nfs/dbraw/zinc/76/65/00/217766500.db2.gz AYATZBCHUBJALV-JTQLQIEISA-N 0 0 329.364 0.057 50 30 ECEARN CCn1cc(C#N)c(=O)n(CCS(=O)(=O)c2ccccc2)c1=O ZINC000010856292 211193493 /nfs/dbraw/zinc/19/34/93/211193493.db2.gz 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N#Cc1ccc(OC[C@H](O)CN2C(=O)N[C@@]3(CCSC3)C2=O)cc1 ZINC000024096871 436133199 /nfs/dbraw/zinc/13/31/99/436133199.db2.gz UJHAQCAICPQWFR-MLGOLLRUSA-N 0 0 347.396 0.725 50 30 ECEARN N#Cc1c2n(c(=O)n(C[C@@H](O)COCc3cccs3)c1=O)CCC2 ZINC000025236889 436148708 /nfs/dbraw/zinc/14/87/08/436148708.db2.gz XCVFGFJVJOGZDP-LLVKDONJSA-N 0 0 347.396 0.467 50 30 ECEARN O=C(N1CCN(CCO)CC1)C(F)(F)C(F)(F)C(F)(F)F ZINC000028640953 436192049 /nfs/dbraw/zinc/19/20/49/436192049.db2.gz WDDYGONJPFQGJE-UHFFFAOYSA-N 0 0 326.212 0.956 50 30 ECEARN COC(=O)CNC(=O)[C@@H](C)N1CCCN(c2ccccc2C#N)CC1 ZINC000076969704 436220733 /nfs/dbraw/zinc/22/07/33/436220733.db2.gz QMDWYDXJNLGXCI-CQSZACIVSA-N 0 0 344.415 0.748 50 30 ECEARN Cc1nnc(CN(C)[C@H]2CCN(CC(=O)NC3(C#N)CCCC3)C2)o1 ZINC000078891383 436283426 /nfs/dbraw/zinc/28/34/26/436283426.db2.gz MSIKCSOSHDEZPP-AWEZNQCLSA-N 0 0 346.435 0.837 50 30 ECEARN N#Cc1c2n(c(=O)n(CCOCCOc3ccccc3)c1=O)CCC2 ZINC000044966176 436357174 /nfs/dbraw/zinc/35/71/74/436357174.db2.gz 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436503628 /nfs/dbraw/zinc/50/36/28/436503628.db2.gz OBAYZAILSQWRJR-UHFFFAOYSA-N 0 0 343.431 0.951 50 30 ECEARN C=CCNC(=O)NC(=O)[C@@H](C)N1CCCN(c2cccnn2)CC1 ZINC000105799621 436578777 /nfs/dbraw/zinc/57/87/77/436578777.db2.gz MBVVGUAISKLRRK-CYBMUJFWSA-N 0 0 332.408 0.389 50 30 ECEARN CC(=O)N1CCN(CCNC(=O)/C=C\c2cccc(C#N)c2)CC1 ZINC000096298217 436530468 /nfs/dbraw/zinc/53/04/68/436530468.db2.gz FJKXTTSDYQCOOT-WAYWQWQTSA-N 0 0 326.400 0.852 50 30 ECEARN C#CCN1CCN(C(=O)[C@@H](c2cccc(F)c2)N2CCOCC2)CC1 ZINC000096426503 436532846 /nfs/dbraw/zinc/53/28/46/436532846.db2.gz JINMGSXDLVAPQJ-GOSISDBHSA-N 0 0 345.418 0.976 50 30 ECEARN C#Cc1cccc(NC(=O)CNC(=O)NCCN2CCOCC2)c1 ZINC000058208767 436621509 /nfs/dbraw/zinc/62/15/09/436621509.db2.gz KXQCFGQJAACZIG-UHFFFAOYSA-N 0 0 330.388 0.238 50 30 ECEARN COCCN1C[C@@H](C(=O)NCCNc2cccc(F)c2C#N)CC1=O ZINC000065415486 436659539 /nfs/dbraw/zinc/65/95/39/436659539.db2.gz AOQVRXTWOKXIDT-LBPRGKRZSA-N 0 0 348.378 0.720 50 30 ECEARN C=CCN1C[C@@H](C(=O)N2CCN(c3nc(C)cc(C)n3)CC2)CC1=O ZINC000065398799 436658050 /nfs/dbraw/zinc/65/80/50/436658050.db2.gz WDBOQJBPICPGJI-HNNXBMFYSA-N 0 0 343.431 0.777 50 30 ECEARN CS(=O)(=O)N[C@@H]1CCCN(c2ncnc3c2cnn3CCC#N)C1 ZINC000065520581 436664635 /nfs/dbraw/zinc/66/46/35/436664635.db2.gz PWUHUCGXXQTMJN-LLVKDONJSA-N 0 0 349.420 0.258 50 30 ECEARN C=CCN(CC=C)C(=O)CN1CCN(c2nccnc2C#N)CC1 ZINC000065527856 436666075 /nfs/dbraw/zinc/66/60/75/436666075.db2.gz MJQMODFWAIHJHM-UHFFFAOYSA-N 0 0 326.404 0.671 50 30 ECEARN C=CCNC(=O)CN1CCOC[C@@H]1c1noc(-c2cnn(C)c2)n1 ZINC000253425782 436845836 /nfs/dbraw/zinc/84/58/36/436845836.db2.gz PKRWZXXQBFDBCU-GFCCVEGCSA-N 0 0 332.364 0.146 50 30 ECEARN COCCCn1c(=O)c(=Cc2ccccc2)sc1=C(C#N)C#N ZINC000254578575 436850374 /nfs/dbraw/zinc/85/03/74/436850374.db2.gz UEZOJEQFQLAMLK-UHFFFAOYSA-N 0 0 325.393 0.973 50 30 ECEARN C[C@H](CNS(=O)(=O)c1ccc(F)c(C#N)c1)CN1CCOCC1 ZINC000160407350 436871494 /nfs/dbraw/zinc/87/14/94/436871494.db2.gz PYIAOUPUWFSIMF-GFCCVEGCSA-N 0 0 341.408 0.944 50 30 ECEARN COc1ccc(NN=C(C(N)=S)C(=O)N2CCN(C)CC2)cc1 ZINC000263627256 436971057 /nfs/dbraw/zinc/97/10/57/436971057.db2.gz OURCYZVGFXEIEC-UHFFFAOYSA-N 0 0 335.433 0.523 50 30 ECEARN NC(=O)c1ccc(NN=C(C(N)=S)C(=O)N2CCCCC2)cc1 ZINC000263625482 436971755 /nfs/dbraw/zinc/97/17/55/436971755.db2.gz MWYLSJHPOKXPGX-UHFFFAOYSA-N 0 0 333.417 0.852 50 30 ECEARN CC(=O)N1CCN(C(=O)CCNC(=O)c2ccc(F)c(C#N)c2)CC1 ZINC000278848417 437348217 /nfs/dbraw/zinc/34/82/17/437348217.db2.gz LBDCYOLYWHWIEN-UHFFFAOYSA-N 0 0 346.362 0.508 50 30 ECEARN O=C(NCCC1(O)CCOCC1)N1CC[C@@H](C(=O)N2CCCC2)C1 ZINC000329368274 437356921 /nfs/dbraw/zinc/35/69/21/437356921.db2.gz LGMXBOJRJLWTEH-CQSZACIVSA-N 0 0 339.436 0.776 50 30 ECEARN Cn1ccnc1[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CCN1C ZINC000390835007 438435657 /nfs/dbraw/zinc/43/56/57/438435657.db2.gz ASXNNGAGKZDYKI-OAHLLOKOSA-N 0 0 345.428 0.969 50 30 ECEARN CCc1ccccc1NC(=O)Cn1c(=O)c(C#N)cn(CCO)c1=O ZINC000585122918 439632288 /nfs/dbraw/zinc/63/22/88/439632288.db2.gz IOPMVGKJRQIMHR-UHFFFAOYSA-N 0 0 342.355 0.075 50 30 ECEARN C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1F ZINC000038109331 518263541 /nfs/dbraw/zinc/26/35/41/518263541.db2.gz ACJOLFXUTSTZEI-LLVKDONJSA-N 0 0 331.390 0.637 50 30 ECEARN CNC(=O)CCOC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000083881824 545708237 /nfs/dbraw/zinc/70/82/37/545708237.db2.gz LKXZTXVMJJLHMZ-UHFFFAOYSA-N 0 0 339.373 0.171 50 30 ECEARN C#CC[C@@H](NC(=O)c1cnn2cc(Br)cnc12)C(N)=O ZINC000091695413 545724426 /nfs/dbraw/zinc/72/44/26/545724426.db2.gz ZOPVUHUAMQNOBE-SECBINFHSA-N 0 0 336.149 0.099 50 30 ECEARN C#CC[C@H](NC(=O)c1cnn2cc(Br)cnc12)C(N)=O ZINC000091695410 545724656 /nfs/dbraw/zinc/72/46/56/545724656.db2.gz ZOPVUHUAMQNOBE-VIFPVBQESA-N 0 0 336.149 0.099 50 30 ECEARN CN(C)C(=O)[C@@H]1CC(=O)N(C2CN(c3ccc(Cl)c(C#N)n3)C2)C1 ZINC000685941006 549727341 /nfs/dbraw/zinc/72/73/41/549727341.db2.gz NNIQRGUQSBBCFO-SNVBAGLBSA-N 0 0 347.806 0.732 50 30 ECEARN C#CCNS(=O)(=O)N1CCN(C(=O)NCC2(C(C)C)CC2)CC1 ZINC000871596614 590082486 /nfs/dbraw/zinc/08/24/86/590082486.db2.gz UZPTUJOCBRCCEJ-UHFFFAOYSA-N 0 0 342.465 0.217 50 30 ECEARN COc1ccc(NC(=O)C(=O)NCCCc2[nH]nc(N)c2C#N)cc1 ZINC000052835679 214149083 /nfs/dbraw/zinc/14/90/83/214149083.db2.gz QVGUAVUCNRPTNK-UHFFFAOYSA-N 0 0 342.359 0.560 50 30 ECEARN CS(=O)(=O)N1CCC[C@@H](NC(=O)COc2ccccc2C#N)C1 ZINC000058425150 214583269 /nfs/dbraw/zinc/58/32/69/214583269.db2.gz AMOQCBODPHSJRO-CYBMUJFWSA-N 0 0 337.401 0.477 50 30 ECEARN C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC#N ZINC000004286675 210162737 /nfs/dbraw/zinc/16/27/37/210162737.db2.gz NMWAOVSGNYGBED-GZMMTYOYSA-N 0 0 332.765 0.434 50 30 ECEARN Cc1noc(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1 ZINC000053576608 282394354 /nfs/dbraw/zinc/39/43/54/282394354.db2.gz GRJYGUYBZCRMME-UHFFFAOYSA-N 0 0 330.348 0.031 50 30 ECEARN CC(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000065534562 214951143 /nfs/dbraw/zinc/95/11/43/214951143.db2.gz VIDOLGQZKKRACX-INIZCTEOSA-N 0 0 341.415 0.860 50 30 ECEARN C=C(C)COc1cccc(NC(=O)C(=O)N2CCO[C@@H](C(N)=O)C2)c1 ZINC000067562654 215163576 /nfs/dbraw/zinc/16/35/76/215163576.db2.gz ZIVQOBYVXVTBCR-CQSZACIVSA-N 0 0 347.371 0.293 50 30 ECEARN COc1ccc([C@H](O)CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 ZINC000042100323 213480085 /nfs/dbraw/zinc/48/00/85/213480085.db2.gz QWZKMUJQHUAFAX-CYBMUJFWSA-N 0 0 330.344 0.110 50 30 ECEARN CN(C)C(=O)c1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 ZINC000042099396 213480124 /nfs/dbraw/zinc/48/01/24/213480124.db2.gz WFCOPUOLVMZUGI-UHFFFAOYSA-N 0 0 328.328 0.450 50 30 ECEARN N#Cc1cc(Br)ccc1N1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000096501535 283087334 /nfs/dbraw/zinc/08/73/34/283087334.db2.gz AZLLNZQUQKSNCV-NSHDSACASA-N 0 0 349.188 0.468 50 30 ECEARN N#Cc1cnc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(Cl)c1 ZINC000071908214 283232340 /nfs/dbraw/zinc/23/23/40/283232340.db2.gz AAHMMBQTNAMUBF-LBPRGKRZSA-N 0 0 340.836 0.916 50 30 ECEARN CCn1cc(C#N)c(=O)n(C[C@@H](O)COc2c(C)cccc2C)c1=O ZINC000028919870 212644237 /nfs/dbraw/zinc/64/42/37/212644237.db2.gz RNBANEUXLVEXPW-OAHLLOKOSA-N 0 0 343.383 0.958 50 30 ECEARN Cn1ccnc1[C@H](O)c1cc2n(n1)CCN(c1cccc(C#N)n1)C2 ZINC000219245528 241372085 /nfs/dbraw/zinc/37/20/85/241372085.db2.gz YLWVSFBCGVHSMO-MRXNPFEDSA-N 0 0 335.371 0.985 50 30 ECEARN CCCN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1 ZINC000019330418 212016050 /nfs/dbraw/zinc/01/60/50/212016050.db2.gz CFFDMOMSGCQHEN-UHFFFAOYSA-N 0 0 339.421 0.510 50 30 ECEARN C#CCN1CCCC[C@@H]1C(=O)N1CCN(Cc2noc(CC)n2)CC1 ZINC000078912483 217146724 /nfs/dbraw/zinc/14/67/24/217146724.db2.gz VCHDKJLRBOTSBQ-OAHLLOKOSA-N 0 0 345.447 0.764 50 30 ECEARN C=CCNC(=O)C[C@@H]1C(=O)NCCN1Cc1cc(OC)cc(OC)c1 ZINC000012453988 211387252 /nfs/dbraw/zinc/38/72/52/211387252.db2.gz JRBKKTQDSFTTSB-MRXNPFEDSA-N 0 0 347.415 0.697 50 30 ECEARN COc1cc([N+](=O)[O-])ccc1NN=C1C(C)=NN(C(N)=S)C1=O ZINC000012275901 211333919 /nfs/dbraw/zinc/33/39/19/211333919.db2.gz HHUGPGJPHMWJCQ-GDNBJRDFSA-N 0 0 336.333 0.833 50 30 ECEARN N#Cc1ccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCOCC3)C2)cn1 ZINC000091625068 218034638 /nfs/dbraw/zinc/03/46/38/218034638.db2.gz FEDBYZSJSPMFME-HUUCEWRRSA-N 0 0 344.415 0.356 50 30 ECEARN COc1nccc(N2CC[C@@]3(C2)CCCN(CCO)C3=O)c1C#N ZINC000091873071 218081607 /nfs/dbraw/zinc/08/16/07/218081607.db2.gz YMYKZWSFJIZDKL-QGZVFWFLSA-N 0 0 330.388 0.773 50 30 ECEARN C=CCNC(=O)Cn1c(=O)c2c(ncc(CC)c2OCC)n(C)c1=O ZINC000009571801 211103052 /nfs/dbraw/zinc/10/30/52/211103052.db2.gz YUGPMKILEJNXIR-UHFFFAOYSA-N 0 0 346.387 0.359 50 30 ECEARN C[C@H](C(=O)/N=C1/NC(=O)[C@@H](C)S1)N1C(=O)c2ccccc2C1=O ZINC000009071865 211038084 /nfs/dbraw/zinc/03/80/84/211038084.db2.gz YWPDAFFLOGPAGJ-HTQZYQBOSA-N 0 0 331.353 0.805 50 30 ECEARN C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3CCCO)n(C)c1=O ZINC000009059809 211035929 /nfs/dbraw/zinc/03/59/29/211035929.db2.gz AOAHXANIIBOYCH-UHFFFAOYSA-N 0 0 346.391 0.051 50 30 ECEARN N#Cc1cc(S(=O)(=O)NC[C@@]2(CCO)CCOC2)ccc1F ZINC000095443875 218387979 /nfs/dbraw/zinc/38/79/79/218387979.db2.gz BQWBNYOEPZPIDE-CQSZACIVSA-N 0 0 328.365 0.765 50 30 ECEARN CNC(=O)NCC(=O)N1CCN(c2ccc(C#N)cc2Cl)CC1 ZINC000331273031 254652053 /nfs/dbraw/zinc/65/20/53/254652053.db2.gz HFAGWYBHTKGLBQ-UHFFFAOYSA-N 0 0 335.795 0.994 50 30 ECEARN C#CCN1CCN(C(=O)Cc2cccc(S(=O)(=O)CC)c2)CC1 ZINC000097141870 258011866 /nfs/dbraw/zinc/01/18/66/258011866.db2.gz GJTWGSSVNVQLPH-UHFFFAOYSA-N 0 0 334.441 0.800 50 30 ECEARN C=C(Br)CNC(=O)N1CCC(CS(N)(=O)=O)CC1 ZINC000195503857 258012319 /nfs/dbraw/zinc/01/23/19/258012319.db2.gz YFWXYSPSBWAYJK-UHFFFAOYSA-N 0 0 340.243 0.605 50 30 ECEARN Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OCC#N)cc1)NC(=O)N2 ZINC000032075063 279315317 /nfs/dbraw/zinc/31/53/17/279315317.db2.gz BOOVHZIGBVTUDT-GFCCVEGCSA-N 0 0 341.327 0.211 50 30 ECEARN C=C(C)Cn1c(S[C@H](C)C(=O)OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000000970962 435959076 /nfs/dbraw/zinc/95/90/76/435959076.db2.gz ATQCVUQVLBFMBK-MRVPVSSYSA-N 0 0 338.389 0.653 50 30 ECEARN CCCCN1C(=O)C(=O)C2=C(C)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000002192799 435965236 /nfs/dbraw/zinc/96/52/36/435965236.db2.gz HODHUBOSQRYPNL-SJLPKXTDSA-N 0 0 345.351 0.237 50 30 ECEARN N#Cc1ccc(OC2CCN(CC(=O)N3CCNC3=O)CC2)cc1 ZINC000069596692 435950446 /nfs/dbraw/zinc/95/04/46/435950446.db2.gz HSMKICVYYOBZPZ-UHFFFAOYSA-N 0 0 328.372 0.953 50 30 ECEARN C#CCNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000008389754 436027752 /nfs/dbraw/zinc/02/77/52/436027752.db2.gz MUIVYHBQNGBQKM-STQMWFEESA-N 0 0 336.413 0.848 50 30 ECEARN N#Cc1ccc(OC[C@@H](O)Cn2nnn(-c3ccccc3)c2=O)cc1 ZINC000014076061 436067406 /nfs/dbraw/zinc/06/74/06/436067406.db2.gz UMNOETXYUUOHEL-HNNXBMFYSA-N 0 0 337.339 0.741 50 30 ECEARN C[C@H](OC(=O)CN1C(=O)CCC1=O)C(=O)Nc1ccccc1C#N ZINC000024454329 436133797 /nfs/dbraw/zinc/13/37/97/436133797.db2.gz LTKGPZNPUFZBJV-JTQLQIEISA-N 0 0 329.312 0.577 50 30 ECEARN CN(C)C(=O)CN1CCCN(CC(=O)NC2(C#N)CCCCC2)CC1 ZINC000024676866 436137924 /nfs/dbraw/zinc/13/79/24/436137924.db2.gz RURNMDBUPMYLOT-UHFFFAOYSA-N 0 0 349.479 0.425 50 30 ECEARN CNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CC1 ZINC000075109577 436149361 /nfs/dbraw/zinc/14/93/61/436149361.db2.gz MTRDSZSEADVXNH-UHFFFAOYSA-N 0 0 342.808 0.857 50 30 ECEARN COc1ccc(N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)cc1 ZINC000021914422 436115372 /nfs/dbraw/zinc/11/53/72/436115372.db2.gz NCNMHODVNFQZPX-UHFFFAOYSA-N 0 0 326.360 0.507 50 30 ECEARN C=CCO[C@@H]1[C@@H](O)[C@H](Oc2ccc(OC)cc2)O[C@H](CO)[C@@H]1O ZINC000034579768 436256661 /nfs/dbraw/zinc/25/66/61/436256661.db2.gz DXDVGRALJDFCOJ-DGADGQDISA-N 0 0 326.345 0.084 50 30 ECEARN CC(C)NC(=O)C(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000048356120 436450959 /nfs/dbraw/zinc/45/09/59/436450959.db2.gz SNLLSIUILWHWEB-UHFFFAOYSA-N 0 0 328.372 0.367 50 30 ECEARN COCCc1nc(-c2cc(C#N)cn2C)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000096149459 436515014 /nfs/dbraw/zinc/51/50/14/436515014.db2.gz NPWKDZGFLBGQGL-GFCCVEGCSA-N 0 0 349.416 0.704 50 30 ECEARN Cn1c(=O)c(C#N)c(N2CC[C@@H](CNc3ccccn3)C2)n(C)c1=O ZINC000097200874 436542318 /nfs/dbraw/zinc/54/23/18/436542318.db2.gz ZYVATGAENRREBG-LBPRGKRZSA-N 0 0 340.387 0.289 50 30 ECEARN COc1nn(C)cc1C(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 ZINC000225483126 436710878 /nfs/dbraw/zinc/71/08/78/436710878.db2.gz XBOKCNMLJRTWBF-LLVKDONJSA-N 0 0 342.359 0.774 50 30 ECEARN N#Cc1cccc(OCc2ccoc2C(=O)NCCS(N)(=O)=O)c1 ZINC000069451311 436775203 /nfs/dbraw/zinc/77/52/03/436775203.db2.gz IAASTTGDRCRRDI-UHFFFAOYSA-N 0 0 349.368 0.749 50 30 ECEARN CC(C)(S)[C@@H]1C(=O)O[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N21 ZINC000252591325 436838133 /nfs/dbraw/zinc/83/81/33/436838133.db2.gz AZOBHUSKIAQJDL-MBNYWOFBSA-N 0 0 334.397 0.516 50 30 ECEARN CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@H]1COC ZINC000253403810 436840973 /nfs/dbraw/zinc/84/09/73/436840973.db2.gz HLWTYNCSIQDBAZ-GXTWGEPZSA-N 0 0 337.401 0.187 50 30 ECEARN COC(=O)[C@@]1(C#N)C2(C(=O)c3ccccc3C2=O)[C@]1(C#N)C(=O)OC ZINC000253471404 436847926 /nfs/dbraw/zinc/84/79/26/436847926.db2.gz RDIFWERQLKUORP-HZPDHXFCSA-N 0 0 338.275 0.432 50 30 ECEARN CC(=O)Nc1ccc(NN=C(C(N)=S)C(=O)N2CCOCC2)cc1 ZINC000254486928 436849713 /nfs/dbraw/zinc/84/97/13/436849713.db2.gz MNHGGVDJLRRNTK-UHFFFAOYSA-N 0 0 349.416 0.558 50 30 ECEARN CCN1C[C@@H](C(=O)N2CCN(c3ccc(C#N)nc3)CC2)CC1=O ZINC000283812977 437032163 /nfs/dbraw/zinc/03/21/63/437032163.db2.gz RYMPBTBRBOBRJY-ZDUSSCGKSA-N 0 0 327.388 0.470 50 30 ECEARN CN(CC(N)=O)C[C@H]1CN(C(=O)NCc2cscn2)CCO1 ZINC000331255268 437727005 /nfs/dbraw/zinc/72/70/05/437727005.db2.gz YFDOZHVBMIURQW-NSHDSACASA-N 0 0 327.410 0.725 50 30 ECEARN N#Cc1ccc(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)cn1 ZINC000376830850 438294649 /nfs/dbraw/zinc/29/46/49/438294649.db2.gz FPPCCSJAGYUGOJ-OAHLLOKOSA-N 0 0 336.417 0.584 50 30 ECEARN C#CCOc1ccc(C(=O)NCCCn2c(=O)ccn(C)c2=O)cc1 ZINC000521394057 439115603 /nfs/dbraw/zinc/11/56/03/439115603.db2.gz LGNHORWAZLDAAS-UHFFFAOYSA-N 0 0 341.367 0.379 50 30 ECEARN C#Cc1cccc(NC(=O)C(=O)NC[C@@H](c2cnn(C)c2)N(C)C)c1 ZINC000096410777 518361037 /nfs/dbraw/zinc/36/10/37/518361037.db2.gz KAGJYPILSCDWTL-INIZCTEOSA-N 0 0 339.399 0.759 50 30 ECEARN CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3ncc(C#N)cc3Cl)C2)C1 ZINC000685941126 549727797 /nfs/dbraw/zinc/72/77/97/549727797.db2.gz RWKCRXUJKSKZTO-NSHDSACASA-N 0 0 347.806 0.732 50 30 ECEARN C#CCNS(=O)(=O)N1CCN(Cc2ccc3ncccc3c2)CC1 ZINC000770666386 579173292 /nfs/dbraw/zinc/17/32/92/579173292.db2.gz VMNHNLZHWYURKX-UHFFFAOYSA-N 0 0 344.440 0.820 50 30 ECEARN C#CCOc1ccc(C(=O)N[C@H]2CCN(C[C@H]3CNC(=O)O3)C2)cc1 ZINC000888093643 586349251 /nfs/dbraw/zinc/34/92/51/586349251.db2.gz AJLUWNGMZKSTFA-GOEBONIOSA-N 0 0 343.383 0.611 50 30 ECEARN C=CCn1cc(CN2CCN(CCS(C)(=O)=O)CC2)c(C)n1 ZINC000055341300 214309222 /nfs/dbraw/zinc/30/92/22/214309222.db2.gz XTMYNPZQEFJLME-UHFFFAOYSA-N 0 0 326.466 0.540 50 30 ECEARN N#Cc1cccnc1NCCC(=O)N1CCN(c2ncccn2)CC1 ZINC000065589581 214969479 /nfs/dbraw/zinc/96/94/79/214969479.db2.gz NNHYNUKKOMTDLK-UHFFFAOYSA-N 0 0 337.387 0.894 50 30 ECEARN CCOC(=O)[C@@H](CS)NC(=O)c1cccc(CO[N+](=O)[O-])c1 ZINC000068606018 215323751 /nfs/dbraw/zinc/32/37/51/215323751.db2.gz BNOVIFMNVKELTH-LLVKDONJSA-N 0 0 328.346 0.986 50 30 ECEARN CC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1 ZINC000040543526 213346189 /nfs/dbraw/zinc/34/61/89/213346189.db2.gz WXMZOHLGFJQUOY-UHFFFAOYSA-N 0 0 349.412 0.164 50 30 ECEARN CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cc(C#N)ccc1F ZINC000030204651 212692760 /nfs/dbraw/zinc/69/27/60/212692760.db2.gz LLIWZCGEDLMQFQ-CYBMUJFWSA-N 0 0 339.392 0.432 50 30 ECEARN C=CCN1C[C@@]2(C(=O)[O-])C[N@H+](Cc3cnn(C)c3C3CC3)C[C@H]2C1=O ZINC000072432016 216225143 /nfs/dbraw/zinc/22/51/43/216225143.db2.gz QAVMUFWTDDAKCC-KSSFIOAISA-N 0 0 344.415 0.829 50 30 ECEARN Cn1nc(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)ccc1=O ZINC000225479633 241885980 /nfs/dbraw/zinc/88/59/80/241885980.db2.gz STNJOMONDVINRG-NSHDSACASA-N 0 0 340.343 0.126 50 30 ECEARN Cc1nn(C)c(C)c1C(=O)N1CC[C@H](Oc2nccnc2C#N)C1 ZINC000225802984 242043440 /nfs/dbraw/zinc/04/34/40/242043440.db2.gz URQBTFKQKJVGOB-LBPRGKRZSA-N 0 0 326.360 0.992 50 30 ECEARN CCN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1 ZINC000019329309 212016233 /nfs/dbraw/zinc/01/62/33/212016233.db2.gz VTESHKCEHFKESS-UHFFFAOYSA-N 0 0 325.394 0.119 50 30 ECEARN O=C(CN1CCN(C(=O)[C@@H]2CCCO2)CC1)Nc1nncs1 ZINC000017066611 211947344 /nfs/dbraw/zinc/94/73/44/211947344.db2.gz YJIBKYIEPLMUIW-JTQLQIEISA-N 0 0 325.394 0.449 50 30 ECEARN C#CCNC(=O)CN1CCCN(C(=O)[C@H]2C[C@@H]2c2cccnc2)CC1 ZINC000079049245 217181624 /nfs/dbraw/zinc/18/16/24/217181624.db2.gz BTEKOZOHZCHXPB-SJORKVTESA-N 0 0 340.427 0.469 50 30 ECEARN C=CCNC(=O)c1nnc2n(c1=O)CCN2c1ccc(OC)cc1 ZINC000012233848 211326853 /nfs/dbraw/zinc/32/68/53/211326853.db2.gz UUTQHMOPCMVUDT-UHFFFAOYSA-N 0 0 327.344 0.714 50 30 ECEARN N#Cc1cccc(C(=O)N2C[C@H](CO)C[C@H](CN3CCOCC3)C2)c1 ZINC000091695132 218050559 /nfs/dbraw/zinc/05/05/59/218050559.db2.gz UWTTZGLLDVORMM-IAGOWNOFSA-N 0 0 343.427 0.961 50 30 ECEARN CCn1c(N=NCc2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004816145 210286313 /nfs/dbraw/zinc/28/63/13/210286313.db2.gz PTSCHOXBKJCFLV-RQZCQDPDSA-N 0 0 342.359 0.605 50 30 ECEARN CC(=O)c1cccc(OC[C@@H](O)CN2CCN(C(=O)CC#N)CC2)c1 ZINC000408524704 254763438 /nfs/dbraw/zinc/76/34/38/254763438.db2.gz XZEJNWQDBVCJEI-INIZCTEOSA-N 0 0 345.399 0.687 50 30 ECEARN C=CCN1C[C@@H](C(=O)N2CCN(CCc3ccncc3)CC2)CC1=O ZINC000065417294 258011644 /nfs/dbraw/zinc/01/16/44/258011644.db2.gz CFBGFUKAPQNBQL-KRWDZBQOSA-N 0 0 342.443 0.803 50 30 ECEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCn3c(ncc3C(N)=O)C2)o1 ZINC000067909017 275552651 /nfs/dbraw/zinc/55/26/51/275552651.db2.gz BHRJKUZCVUBKSV-UHFFFAOYSA-N 0 0 342.355 0.353 50 30 ECEARN NC(=S)N/N=C1/c2ccccc2N(CN2CCSCC2)C1=O ZINC000025558186 279612927 /nfs/dbraw/zinc/61/29/27/279612927.db2.gz AEWHWHHUNGLYEF-VBKFSLOCSA-N 0 0 335.458 0.577 50 30 ECEARN COc1cc(C#N)c(NC(=O)CN2CCC(C(N)=O)CC2)cc1OC ZINC000001422846 435958794 /nfs/dbraw/zinc/95/87/94/435958794.db2.gz FEBNBTFDFYDTHR-UHFFFAOYSA-N 0 0 346.387 0.711 50 30 ECEARN Cc1cccn2c1nc(N1CCOCC1)c(/C=N/NC(N)=S)c2=O ZINC000001496718 435959348 /nfs/dbraw/zinc/95/93/48/435959348.db2.gz KWNJVVKFQAGOQG-RQZCQDPDSA-N 0 0 346.416 0.007 50 30 ECEARN CCCCN1C(=O)C(=O)C2=C(C)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000002192797 435965185 /nfs/dbraw/zinc/96/51/85/435965185.db2.gz HODHUBOSQRYPNL-AEFFLSMTSA-N 0 0 345.351 0.237 50 30 ECEARN CCOc1cc(C#N)ccc1OCC(=O)N1CCN(C[C@@H](C)O)CC1 ZINC000069979059 435980032 /nfs/dbraw/zinc/98/00/32/435980032.db2.gz WABOPVIQVJKYPJ-CQSZACIVSA-N 0 0 347.415 0.861 50 30 ECEARN CC(=O)OCCC1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O ZINC000005562722 435989476 /nfs/dbraw/zinc/98/94/76/435989476.db2.gz HJVHVJFARFFSPB-LLVKDONJSA-N 0 0 346.368 0.884 50 30 ECEARN N#Cc1c2n(c(=O)n(CC(=O)N3CCCCCCC3)c1=O)CCC2 ZINC000007018779 436006936 /nfs/dbraw/zinc/00/69/36/436006936.db2.gz ISJNVBYAZVUYAC-UHFFFAOYSA-N 0 0 330.388 0.621 50 30 ECEARN C#CCNC(=O)CN1CCCN(S(=O)(=O)C[C@@H](C)CCC)CC1 ZINC000071914094 436030590 /nfs/dbraw/zinc/03/05/90/436030590.db2.gz LLLIXXXFKVAXJL-HNNXBMFYSA-N 0 0 343.493 0.510 50 30 ECEARN CC(=O)NCCC(=O)[C@@H](C#N)c1nc(N)nc(Nc2ccccc2)n1 ZINC000072271106 436040138 /nfs/dbraw/zinc/04/01/38/436040138.db2.gz PCMXYGBQMZQTMI-GFCCVEGCSA-N 0 0 339.359 0.900 50 30 ECEARN C[C@@H]1CN(C(C)(C)CNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@H](C)O1 ZINC000012863492 436057543 /nfs/dbraw/zinc/05/75/43/436057543.db2.gz BZSSPMBZEXKCOJ-VXGBXAGGSA-N 0 0 349.435 0.255 50 30 ECEARN C=CCN1C(=O)c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2C1=O ZINC000013013193 436059570 /nfs/dbraw/zinc/05/95/70/436059570.db2.gz KOHKDKKUPYPHTM-UHFFFAOYSA-N 0 0 341.367 0.806 50 30 ECEARN CCS(=O)(=O)N1CCc2cc(C(=O)Cn3cnc(C#N)n3)ccc21 ZINC000014122331 436067614 /nfs/dbraw/zinc/06/76/14/436067614.db2.gz KGPIVGXSELZSTD-UHFFFAOYSA-N 0 0 345.384 0.745 50 30 ECEARN Cc1nc(N2CCN(C(=O)C(N)=O)CC2)c(C#N)c2c1CCCC2 ZINC000020647443 436111387 /nfs/dbraw/zinc/11/13/87/436111387.db2.gz IYFCZPPJNMDUQE-UHFFFAOYSA-N 0 0 327.388 0.274 50 30 ECEARN CCOC(=O)CN(CC(=O)NCC#N)Cc1ccc(OC)c(OC)c1 ZINC000076040361 436185689 /nfs/dbraw/zinc/18/56/89/436185689.db2.gz XMXLXDOGOLLUEG-UHFFFAOYSA-N 0 0 349.387 0.709 50 30 ECEARN COC(=O)[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(C)=O ZINC000032215029 436235690 /nfs/dbraw/zinc/23/56/90/436235690.db2.gz KCONJLWEYUCWTH-TZMCWYRMSA-N 0 0 341.385 0.863 50 30 ECEARN CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1cc(C#N)ccc1F ZINC000030204654 436214825 /nfs/dbraw/zinc/21/48/25/436214825.db2.gz LLIWZCGEDLMQFQ-ZDUSSCGKSA-N 0 0 339.392 0.432 50 30 ECEARN C[C@@H](C(=O)Nc1ccccc1C#N)N1CCN(S(C)(=O)=O)CC1 ZINC000034889287 436256853 /nfs/dbraw/zinc/25/68/53/436256853.db2.gz TZTVVSCXKHSROI-LBPRGKRZSA-N 0 0 336.417 0.462 50 30 ECEARN O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1 ZINC000090610488 436434033 /nfs/dbraw/zinc/43/40/33/436434033.db2.gz NIXOGOHUOYVKIZ-UHFFFAOYSA-N 0 0 327.296 0.311 50 30 ECEARN CNC(=O)NC(=O)[C@H](C)N1CCCN(c2ccccc2C#N)CC1 ZINC000048364023 436450839 /nfs/dbraw/zinc/45/08/39/436450839.db2.gz DWPDIXUJGDGCAG-ZDUSSCGKSA-N 0 0 329.404 0.914 50 30 ECEARN CN1C[C@H](C(=O)N2CCC(Oc3ncccc3C#N)CC2)CC1=O ZINC000096119304 436513662 /nfs/dbraw/zinc/51/36/62/436513662.db2.gz REDYIXOOBJVACI-CYBMUJFWSA-N 0 0 328.372 0.801 50 30 ECEARN CS(=O)(=O)N1CCN(C(=O)/C=C\c2ccc(OCC#N)cc2)CC1 ZINC000096943980 436533800 /nfs/dbraw/zinc/53/38/00/436533800.db2.gz OIYBQBBRIYKFTD-DAXSKMNVSA-N 0 0 349.412 0.706 50 30 ECEARN CS(=O)(=O)N1CCC[C@@H](C(=O)[C@@H](C#N)C(=O)NC2CCCC2)C1 ZINC000100828094 436547634 /nfs/dbraw/zinc/54/76/34/436547634.db2.gz UCFSPIVXBHVQHB-DGCLKSJQSA-N 0 0 341.433 0.426 50 30 ECEARN CCNC(=O)NC(=O)CN1CCCN(c2ncccc2C#N)CC1 ZINC000058158193 436620960 /nfs/dbraw/zinc/62/09/60/436620960.db2.gz RDUXLWORPSOLCY-UHFFFAOYSA-N 0 0 330.392 0.311 50 30 ECEARN CN(C)Cc1nnc([C@H]2C[C@@H](NC(=O)C3(C#N)CCOCC3)C2)n1C ZINC000220363764 436699774 /nfs/dbraw/zinc/69/97/74/436699774.db2.gz CRROBUWGDIUMGG-JOCQHMNTSA-N 0 0 346.435 0.559 50 30 ECEARN CN(C)Cc1nnc([C@H]2C[C@H](NC(=O)C3(C#N)CCOCC3)C2)n1C ZINC000223060623 436705450 /nfs/dbraw/zinc/70/54/50/436705450.db2.gz CRROBUWGDIUMGG-BETUJISGSA-N 0 0 346.435 0.559 50 30 ECEARN C#CCN(CC(=O)Nc1cccc(OC)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000065606413 436668911 /nfs/dbraw/zinc/66/89/11/436668911.db2.gz VCHIYZPGPQBYRJ-CQSZACIVSA-N 0 0 336.413 0.756 50 30 ECEARN C[C@H](C#N)CN(C)S(=O)(=O)N1CCC[C@@H](c2nccn2C)C1 ZINC000242178794 436759858 /nfs/dbraw/zinc/75/98/58/436759858.db2.gz XAYRVNXDDXSRCL-CHWSQXEVSA-N 0 0 325.438 0.936 50 30 ECEARN COc1cc(C#N)ccc1OCC(=O)N(C)CCN1CCOCC1 ZINC000069456345 436774138 /nfs/dbraw/zinc/77/41/38/436774138.db2.gz QWILFNYNJWGEFI-UHFFFAOYSA-N 0 0 333.388 0.736 50 30 ECEARN C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC(N2CCCCC2=O)CC1 ZINC000253397198 436841055 /nfs/dbraw/zinc/84/10/55/436841055.db2.gz MKAYSDCLOBFFTL-ZDUSSCGKSA-N 0 0 342.465 0.800 50 30 ECEARN N#Cc1ccc(S(=O)(=O)N[C@@H]2CN(c3ccc(F)cc3)C2=O)cn1 ZINC000253428682 436845075 /nfs/dbraw/zinc/84/50/75/436845075.db2.gz NJGSAWTXMZIQRQ-CQSZACIVSA-N 0 0 346.343 0.786 50 30 ECEARN CC(C)[C@H](C#N)NC(=O)[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C ZINC000252517831 436835722 /nfs/dbraw/zinc/83/57/22/436835722.db2.gz SNKLSNXMASHVOY-UPJWGTAASA-N 0 0 327.392 0.861 50 30 ECEARN Cn1ccnc1[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CCN1C ZINC000390835006 438435641 /nfs/dbraw/zinc/43/56/41/438435641.db2.gz ASXNNGAGKZDYKI-HNNXBMFYSA-N 0 0 345.428 0.969 50 30 ECEARN N#Cc1ccc(NCC(=O)N2CC[C@@H](c3cc(=O)[nH]c(N)n3)C2)cc1 ZINC000585129125 439632062 /nfs/dbraw/zinc/63/20/62/439632062.db2.gz YOFSFEBCABDWQV-GFCCVEGCSA-N 0 0 338.371 1.064 50 30 ECEARN N#CCCCS(=O)(=O)N(CCN1CCOCC1)[C@@H]1CCSC1 ZINC000585114959 439632283 /nfs/dbraw/zinc/63/22/83/439632283.db2.gz GWFNURBFHAWDOL-CQSZACIVSA-N 0 0 347.506 0.760 50 30 ECEARN CNS(=O)(=O)c1ccc(CCC(=O)N=C2NCCS2)cc1 ZINC000057984793 522285247 /nfs/dbraw/zinc/28/52/47/522285247.db2.gz BYGBVKPGVDMIKT-UHFFFAOYSA-N 0 0 327.431 0.746 50 30 ECEARN CC(=O)NC[C@@H]1CN(C(=O)COc2ccc(CC#N)cc2)CCO1 ZINC000084753061 545713842 /nfs/dbraw/zinc/71/38/42/545713842.db2.gz WVQOOEZYYRZLKA-MRXNPFEDSA-N 0 0 331.372 0.495 50 30 ECEARN O=C1Nc2ccccc2/C1=N\NC(=S)NCCCN1CCOCC1 ZINC000025357035 741632211 /nfs/dbraw/zinc/63/22/11/741632211.db2.gz HOLYNCVDEKTRHW-UHFFFAOYSA-N 0 0 347.444 0.529 50 30 ECEARN CCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000053645220 214192627 /nfs/dbraw/zinc/19/26/27/214192627.db2.gz SBHWCNASKLTYSY-UHFFFAOYSA-N 0 0 343.430 0.214 50 30 ECEARN Cn1c(Oc2ccc(S(C)(=O)=O)cc2)c(C#N)c(=O)n(C)c1=O ZINC000054846038 214257916 /nfs/dbraw/zinc/25/79/16/214257916.db2.gz ZBJCWPOWVAMOLD-UHFFFAOYSA-N 0 0 335.341 0.151 50 30 ECEARN CCOc1ccc(-n2c(=O)[nH]cc(C(C)=NNC(N)=S)c2=O)cc1 ZINC000004529650 210214673 /nfs/dbraw/zinc/21/46/73/210214673.db2.gz WRGGFBZVJQWIML-GIJQJNRQSA-N 0 0 347.400 0.482 50 30 ECEARN C=CCN1C[C@H](C(=O)N2CCCn3nc(C(=O)OC)cc3C2)CC1=O ZINC000065371435 214877514 /nfs/dbraw/zinc/87/75/14/214877514.db2.gz ORTBNDIUHGIUOU-GFCCVEGCSA-N 0 0 346.387 0.437 50 30 ECEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCNc1cnccn1 ZINC000046864635 213813761 /nfs/dbraw/zinc/81/37/61/213813761.db2.gz WUMDOHZUSPVZAB-UHFFFAOYSA-N 0 0 340.387 0.814 50 30 ECEARN CCn1c(N=NCc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000003893128 210085524 /nfs/dbraw/zinc/08/55/24/210085524.db2.gz LAGAESOUWYCSRI-RQZCQDPDSA-N 0 0 342.359 0.605 50 30 ECEARN Cn1c2nc(N)c(C#N)c(-c3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000019804967 282608211 /nfs/dbraw/zinc/60/82/11/282608211.db2.gz OUSLRIPVTGPUBD-UHFFFAOYSA-N 0 0 325.303 0.892 50 30 ECEARN C#CCNC(=O)CNC(=O)c1csc(I)c1 ZINC000069618389 215499776 /nfs/dbraw/zinc/49/97/76/215499776.db2.gz GKEDGXYVCIITJN-UHFFFAOYSA-N 0 0 348.165 0.832 50 30 ECEARN Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@](O)(C[NH+](C)C)CC1 ZINC000072162829 216052360 /nfs/dbraw/zinc/05/23/60/216052360.db2.gz IGZBQTAYVQRTGR-QGZVFWFLSA-N 0 0 332.404 0.474 50 30 ECEARN CC(C)C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCOCC1 ZINC000022535232 212306217 /nfs/dbraw/zinc/30/62/17/212306217.db2.gz OUCQETRVPAPQDM-CYBMUJFWSA-N 0 0 349.435 0.114 50 30 ECEARN N#Cc1ccc(C(=O)N[C@@H]2CCN(Cc3ccccn3)C[C@H]2O)cn1 ZINC000243901445 243032898 /nfs/dbraw/zinc/03/28/98/243032898.db2.gz BBMYEQCSJBWEKZ-IAGOWNOFSA-N 0 0 337.383 0.713 50 30 ECEARN Cc1nc(C2=C(N)N(CCCN3CCOCC3)CC2=O)sc1C ZINC000013726312 211621704 /nfs/dbraw/zinc/62/17/04/211621704.db2.gz SWGMJKIHUNMRJW-UHFFFAOYSA-N 0 0 336.461 0.994 50 30 ECEARN C#CCN1CCN(S(=O)(=O)c2ccsc2C(=O)OC)CC1 ZINC000089404238 217794503 /nfs/dbraw/zinc/79/45/03/217794503.db2.gz FJTCPEPRIGPLOV-UHFFFAOYSA-N 0 0 328.415 0.474 50 30 ECEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3O)o1 ZINC000091535783 218019382 /nfs/dbraw/zinc/01/93/82/218019382.db2.gz CDBIWJBDTYEQQO-GASCZTMLSA-N 0 0 333.384 0.750 50 30 ECEARN N#Cc1ccccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000009596420 211107029 /nfs/dbraw/zinc/10/70/29/211107029.db2.gz ZLCBCWPLETYANT-UHFFFAOYSA-N 0 0 345.380 0.901 50 30 ECEARN C[C@@H](C(=O)/N=C1/NC(=O)[C@H](C)S1)N1C(=O)c2ccccc2C1=O ZINC000009071874 211038175 /nfs/dbraw/zinc/03/81/75/211038175.db2.gz YWPDAFFLOGPAGJ-YUMQZZPRSA-N 0 0 331.353 0.805 50 30 ECEARN CCN(CCCNC(=O)Nc1ccncc1C#N)S(C)(=O)=O ZINC000095454816 218398178 /nfs/dbraw/zinc/39/81/78/218398178.db2.gz FZGYMMFHCLLQPP-UHFFFAOYSA-N 0 0 325.394 0.746 50 30 ECEARN CCNC(=O)[C@H](C#N)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000095455125 218398220 /nfs/dbraw/zinc/39/82/20/218398220.db2.gz ZMNUVPZMEQOEGW-CQSZACIVSA-N 0 0 340.387 0.847 50 30 ECEARN COC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)C(=O)C(OC)OC ZINC000004831081 210291303 /nfs/dbraw/zinc/29/13/03/210291303.db2.gz MNPUMWZPEUQDIX-GDNBJRDFSA-N 0 0 325.277 0.724 50 30 ECEARN Cc1cc(C(=O)N[C@@H]2CCN(Cc3c[nH]c(C#N)c3)C[C@H]2O)no1 ZINC000299801100 258104473 /nfs/dbraw/zinc/10/44/73/258104473.db2.gz VVSPIWFPMKLBNX-UKRRQHHQSA-N 0 0 329.360 0.548 50 30 ECEARN N#Cc1ccc(CNC(=O)N(CCO)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000534585042 270008418 /nfs/dbraw/zinc/00/84/18/270008418.db2.gz KZYRDAJFXOXKHE-CQSZACIVSA-N 0 0 337.401 0.249 50 30 ECEARN CC#CCNC(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000190033627 437617894 /nfs/dbraw/zinc/61/78/94/437617894.db2.gz BGPZZBLKELECIW-BETUJISGSA-N 0 0 333.392 0.664 50 30 ECEARN CCCCN1C(=O)C(=O)C2=C(C)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213 ZINC000002192796 435964829 /nfs/dbraw/zinc/96/48/29/435964829.db2.gz HODHUBOSQRYPNL-WMZOPIPTSA-N 0 0 345.351 0.237 50 30 ECEARN Cc1cc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1N(C)C ZINC000069974811 435978825 /nfs/dbraw/zinc/97/88/25/435978825.db2.gz NUELLDOZMPSPCX-UHFFFAOYSA-N 0 0 327.388 0.942 50 30 ECEARN Cn1c(N2CCN(c3ccc(F)cc3)CC2)c(C#N)c(=O)n(C)c1=O ZINC000012544057 436052477 /nfs/dbraw/zinc/05/24/77/436052477.db2.gz OIOJVJFFWFFJBB-UHFFFAOYSA-N 0 0 343.362 0.421 50 30 ECEARN C=CCNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)cc1OC ZINC000012593660 436052571 /nfs/dbraw/zinc/05/25/71/436052571.db2.gz OIUZBGDDBWBDIR-OAHLLOKOSA-N 0 0 347.415 0.697 50 30 ECEARN C[C@H](OC(=O)COc1ccccc1C#N)C(=O)NC(=O)NC1CC1 ZINC000012720789 436053671 /nfs/dbraw/zinc/05/36/71/436053671.db2.gz BJWSYDZPVODFPM-JTQLQIEISA-N 0 0 331.328 0.857 50 30 ECEARN C[C@H]1CN(C(C)(C)CNc2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H](C)O1 ZINC000012863521 436057744 /nfs/dbraw/zinc/05/77/44/436057744.db2.gz BZSSPMBZEXKCOJ-RYUDHWBXSA-N 0 0 349.435 0.255 50 30 ECEARN CCn1cc(C#N)c(=O)n(Cc2cc(=O)n3cccc(C)c3n2)c1=O ZINC000012981105 436059269 /nfs/dbraw/zinc/05/92/69/436059269.db2.gz OEVSCERJRHLPOP-UHFFFAOYSA-N 0 0 337.339 0.266 50 30 ECEARN Cn1c(=O)c(C#N)c(N2CCN(Cc3cccs3)CC2)n(C)c1=O ZINC000014139066 436067873 /nfs/dbraw/zinc/06/78/73/436067873.db2.gz ISJQZQMPFOCROO-UHFFFAOYSA-N 0 0 345.428 0.339 50 30 ECEARN N#Cc1ccc(NCCNC(=O)[C@@H]2CC(=O)N(CC3CC3)C2)nc1 ZINC000024983444 436142654 /nfs/dbraw/zinc/14/26/54/436142654.db2.gz SRPURHGVZZHTOG-CQSZACIVSA-N 0 0 327.388 0.740 50 30 ECEARN COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COCc2ccco2)c1 ZINC000025247016 436148247 /nfs/dbraw/zinc/14/82/47/436148247.db2.gz COUWKLWGXAHFFQ-CYBMUJFWSA-N 0 0 332.312 0.677 50 30 ECEARN N#Cc1c2n(c(=O)n(C[C@@H](O)COc3ccccc3)c1=O)CCC2 ZINC000025464061 436152549 /nfs/dbraw/zinc/15/25/49/436152549.db2.gz YDNFKKMLPSWTRT-GFCCVEGCSA-N 0 0 327.340 0.268 50 30 ECEARN N#CC(=NNc1ccc(Cl)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000026688121 436166148 /nfs/dbraw/zinc/16/61/48/436166148.db2.gz AMUYSLZQUVLDPR-YXQUIRMVSA-N 0 0 340.792 0.935 50 30 ECEARN C=CC[N@H+]1C[C@@H]2CN(C(=O)CCc3cnn(C)c3)C[C@]2(C(=O)[O-])C1 ZINC000091304659 436449527 /nfs/dbraw/zinc/44/95/27/436449527.db2.gz OZCBTOYKDPWGSU-RHSMWYFYSA-N 0 0 332.404 0.384 50 30 ECEARN CNC(=O)NC(=O)[C@@H](C)N1CCCN(c2ccccc2C#N)CC1 ZINC000048364026 436450667 /nfs/dbraw/zinc/45/06/67/436450667.db2.gz DWPDIXUJGDGCAG-CYBMUJFWSA-N 0 0 329.404 0.914 50 30 ECEARN Cc1nn(C)c(N2CCN(c3ccc([N+](=O)[O-])c(C#N)n3)CC2)c1N ZINC000225515591 436711324 /nfs/dbraw/zinc/71/13/24/436711324.db2.gz MVISBXYJFWRCFF-UHFFFAOYSA-N 0 0 342.363 0.812 50 30 ECEARN N#Cc1ccc(NC(=O)N2CCC[C@@H](CNS(N)(=O)=O)C2)cc1 ZINC000065490234 436664291 /nfs/dbraw/zinc/66/42/91/436664291.db2.gz GAOQRFIERHFEAU-LBPRGKRZSA-N 0 0 337.405 0.595 50 30 ECEARN N#Cc1ccc(N2CCCN(CC(=O)N3CCNC(=O)C3)CC2)cc1 ZINC000065548437 436666372 /nfs/dbraw/zinc/66/63/72/436666372.db2.gz NKEQCOOAHPSOSR-UHFFFAOYSA-N 0 0 341.415 0.029 50 30 ECEARN CCn1c(=O)[nH]c2cc(C(=O)N3CCO[C@H](C#N)C3)ccc2c1=O ZINC000065585013 436668439 /nfs/dbraw/zinc/66/84/39/436668439.db2.gz LTVMIICHSUFMMY-LLVKDONJSA-N 0 0 328.328 0.074 50 30 ECEARN C=CCNC(=O)c1ccc(CS(=O)(=O)N2CCN(C)CC2)cc1 ZINC000067629949 436719118 /nfs/dbraw/zinc/71/91/18/436719118.db2.gz LBLYSFWZFJUCHK-UHFFFAOYSA-N 0 0 337.445 0.680 50 30 ECEARN CC(C)C(=O)N1CCCN(S(=O)(=O)N(C)C[C@@H](C)C#N)CC1 ZINC000241515662 436759693 /nfs/dbraw/zinc/75/96/93/436759693.db2.gz OGTZIGAXQDYJHK-ZDUSSCGKSA-N 0 0 330.454 0.513 50 30 ECEARN CN1C[C@H](C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC1=O ZINC000069441041 436772626 /nfs/dbraw/zinc/77/26/26/436772626.db2.gz SDJKAADEDYMICP-CYBMUJFWSA-N 0 0 330.363 0.824 50 30 ECEARN N#Cc1ccccc1S(=O)(=O)N1CCN(c2cnsn2)CC1 ZINC000585148900 439635136 /nfs/dbraw/zinc/63/51/36/439635136.db2.gz LWFUKILBDYEXON-UHFFFAOYSA-N 0 0 335.414 0.921 50 30 ECEARN C=CCN(Cc1cccs1)C(=O)Cn1c(=O)c(C#N)cn(C)c1=O ZINC000008705984 518788995 /nfs/dbraw/zinc/78/89/95/518788995.db2.gz IUSHJABJKQTRPQ-UHFFFAOYSA-N 0 0 344.396 0.695 50 30 ECEARN COC(=O)[C@@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1 ZINC000005719906 523591416 /nfs/dbraw/zinc/59/14/16/523591416.db2.gz IFWBKPCDQOZRDI-LLVKDONJSA-N 0 0 331.346 0.431 50 30 ECEARN COc1cc(Br)c(/C=N/n2nnnc2N)cc1OC ZINC000000259822 545655566 /nfs/dbraw/zinc/65/55/66/545655566.db2.gz DKRDXWYEYPHZLN-WLRTZDKTSA-N 0 0 327.142 0.917 50 30 ECEARN CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)CC3(C#N)CCCCC3)C2)C1 ZINC000685941180 549727702 /nfs/dbraw/zinc/72/77/02/549727702.db2.gz ABULCJWVOQZQFO-CYBMUJFWSA-N 0 0 346.431 0.656 50 30 ECEARN CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)CC3(C#N)CCCCC3)C2)C1 ZINC000685941182 549727783 /nfs/dbraw/zinc/72/77/83/549727783.db2.gz ABULCJWVOQZQFO-ZDUSSCGKSA-N 0 0 346.431 0.656 50 30 ECEARN C=CCCCS(=O)(=O)N1CCC[C@H]1CNC(=O)c1cnn(C)c1 ZINC000874433541 590239905 /nfs/dbraw/zinc/23/99/05/590239905.db2.gz LQBHZDNNVRLPGL-AWEZNQCLSA-N 0 0 340.449 0.910 50 30 ECEARN C=CCNC(=O)CN1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000033477236 609996488 /nfs/dbraw/zinc/99/64/88/609996488.db2.gz COTQZTGJVVUQFA-ZSOIEALJSA-N 0 0 349.456 0.907 50 30 ECEARN COCCc1nc(CNC(=O)c2ccc(C#CC(C)(C)O)o2)no1 ZINC000952967671 612138999 /nfs/dbraw/zinc/13/89/99/612138999.db2.gz BMRITBHHZGLDFU-UHFFFAOYSA-N 0 0 333.344 0.904 50 30 ECEARN CS(=O)(=O)NC1CCN(C(=O)NCc2ccc(C#N)cc2)CC1 ZINC000065444319 214911197 /nfs/dbraw/zinc/91/11/97/214911197.db2.gz UAIUDHROGHJLOX-UHFFFAOYSA-N 0 0 336.417 0.781 50 30 ECEARN N#Cc1ccc(NC(=O)N2CCC[C@H](CNS(N)(=O)=O)C2)cc1 ZINC000065490231 214929176 /nfs/dbraw/zinc/92/91/76/214929176.db2.gz GAOQRFIERHFEAU-GFCCVEGCSA-N 0 0 337.405 0.595 50 30 ECEARN Cc1csc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)n1 ZINC000042156721 213482712 /nfs/dbraw/zinc/48/27/12/213482712.db2.gz VXYSZCKOZPFBLX-UHFFFAOYSA-N 0 0 331.357 0.620 50 30 ECEARN CNC(=O)[C@H](C#N)C(=O)CCc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000104100813 219347132 /nfs/dbraw/zinc/34/71/32/219347132.db2.gz SUCKVGQLLBUOCK-SECBINFHSA-N 0 0 332.385 0.989 50 30 ECEARN COC[C@H](C)NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O ZINC000069348835 215383079 /nfs/dbraw/zinc/38/30/79/215383079.db2.gz XDDWQRWZWWUBFE-GTNSWQLSSA-N 0 0 344.371 0.476 50 30 ECEARN C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccnc2N(C)C)C1=O ZINC000069390936 215398632 /nfs/dbraw/zinc/39/86/32/215398632.db2.gz XYKYGVMJIMKBJM-UHFFFAOYSA-N 0 0 331.332 0.063 50 30 ECEARN CN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C(C)(C)C#N ZINC000025397457 212478524 /nfs/dbraw/zinc/47/85/24/212478524.db2.gz WRZWXKOUTPQKKR-UHFFFAOYSA-N 0 0 330.300 0.951 50 30 ECEARN COCCn1cnc2c1c(=O)n(CC#N)c(=O)n2Cc1ccccc1 ZINC000006160482 210595880 /nfs/dbraw/zinc/59/58/80/210595880.db2.gz NIYQYAMREPMVJX-UHFFFAOYSA-N 0 0 339.355 0.578 50 30 ECEARN Cn1c(N=NCc2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004813213 210285111 /nfs/dbraw/zinc/28/51/11/210285111.db2.gz SYGKMUCVUDDWKB-LZYBPNLTSA-N 0 0 328.332 0.122 50 30 ECEARN C#CCNC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)n[nH]1)[C@@H](C)O ZINC000426405434 254786619 /nfs/dbraw/zinc/78/66/19/254786619.db2.gz BKGAPGVLTBHMLJ-ABAIWWIYSA-N 0 0 326.356 0.305 50 30 ECEARN C=CCNC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2O)CC1 ZINC000057605276 258014555 /nfs/dbraw/zinc/01/45/55/258014555.db2.gz DUZZGUZMDXWAMS-UHFFFAOYSA-N 0 0 339.417 0.903 50 30 ECEARN C=CCNC(=O)[C@@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1F ZINC000021605327 258016632 /nfs/dbraw/zinc/01/66/32/258016632.db2.gz HSUHIEFOLQKDLM-MRVPVSSYSA-N 0 0 330.337 0.321 50 30 ECEARN C=CCN1N=C(C)Cn2c3c(nc21)n(C)c(=O)n(CC(C)C)c3=O ZINC000010332953 273485693 /nfs/dbraw/zinc/48/56/93/273485693.db2.gz ZAVVZDZUJGIOOT-UHFFFAOYSA-N 0 0 330.392 0.935 50 30 ECEARN C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)N1CCc2ccccc21 ZINC000025504616 278287617 /nfs/dbraw/zinc/28/76/17/278287617.db2.gz CGAASPGERLGCMC-LBPRGKRZSA-N 0 0 339.399 0.819 50 30 ECEARN Cn1nc(C#CC(C)(C)O)c(C#CC(C)(C)O)c1C#CC(C)(C)O ZINC000004016857 279395910 /nfs/dbraw/zinc/39/59/10/279395910.db2.gz PVFDFNNLQPOLDA-UHFFFAOYSA-N 0 0 328.412 0.787 50 30 ECEARN Cc1cccn2c1nc(N1CCCC1)c(/C=N/NC(N)=S)c2=O ZINC000003187683 435975213 /nfs/dbraw/zinc/97/52/13/435975213.db2.gz 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CCc1ccc([C@H]2COCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)o1 ZINC000096453872 436532079 /nfs/dbraw/zinc/53/20/79/436532079.db2.gz POTYHIPZVMMCIG-CYBMUJFWSA-N 0 0 344.371 0.689 50 30 ECEARN N#CCc1cccc(C(=O)NCCS(=O)(=O)Nc2ccccn2)c1 ZINC000096405476 436533110 /nfs/dbraw/zinc/53/31/10/436533110.db2.gz KMRIWACKVSMQTA-UHFFFAOYSA-N 0 0 344.396 1.319 50 30 ECEARN Cc1ccc(S(=O)(=O)ON2C(=O)[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2=O)cc1 ZINC000098063959 436546330 /nfs/dbraw/zinc/54/63/30/436546330.db2.gz YWBAARVSTLNNML-MPZDIEGVSA-N 0 0 337.353 0.778 50 30 ECEARN Cc1ncc(C(=O)NC2CCN(c3ncccc3C#N)CC2)c(=O)[nH]1 ZINC000223682536 436707811 /nfs/dbraw/zinc/70/78/11/436707811.db2.gz UACNFFZLWLKLDO-UHFFFAOYSA-N 0 0 338.371 0.744 50 30 ECEARN N#Cc1ccc(N2CCN(CC(=O)Nc3nncs3)CC2)cn1 ZINC000241693971 436759170 /nfs/dbraw/zinc/75/91/70/436759170.db2.gz QJIKUNCIVKGEFM-UHFFFAOYSA-N 0 0 329.389 0.565 50 30 ECEARN C#CCNC(=O)CN1CCCN(C(=O)Cc2ccccc2OC)CC1 ZINC000069421001 436772334 /nfs/dbraw/zinc/77/23/34/436772334.db2.gz 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ZINC000585150497 439635997 /nfs/dbraw/zinc/63/59/97/439635997.db2.gz YDUSYPLWWAZSHE-UHFFFAOYSA-N 0 0 342.380 0.991 50 30 ECEARN C=CCn1c(=O)c2c(nc(-n3nc(CC)cc3CC)n2C)n(C)c1=O ZINC000012518841 519156003 /nfs/dbraw/zinc/15/60/03/519156003.db2.gz GZHRRBOGXYTPHZ-UHFFFAOYSA-N 0 0 342.403 0.930 50 30 ECEARN Cc1noc([C@@H]2CN(C3CN(c4ccncc4C#N)C3)CCO2)n1 ZINC000685941207 549727874 /nfs/dbraw/zinc/72/78/74/549727874.db2.gz VAHGSGQRDJCXCI-HNNXBMFYSA-N 0 0 326.360 0.907 50 30 ECEARN C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CC=CCC2)CC1 ZINC000871596573 590082187 /nfs/dbraw/zinc/08/21/87/590082187.db2.gz QXNJVDWORUKQBD-CQSZACIVSA-N 0 0 340.449 0.138 50 30 ECEARN CCn1c(N=NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004696894 210250225 /nfs/dbraw/zinc/25/02/25/210250225.db2.gz IBKWQYQWYKFQAX-RQZCQDPDSA-N 0 0 342.359 0.898 50 30 ECEARN COCCCNC(=O)CN(C)C(=O)[C@H](C)Oc1ccccc1C#N ZINC000063476734 214757325 /nfs/dbraw/zinc/75/73/25/214757325.db2.gz FVGYHAWDACWAOZ-ZDUSSCGKSA-N 0 0 333.388 0.937 50 30 ECEARN CNC(=O)[C@H](C#N)C(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000100700560 219104331 /nfs/dbraw/zinc/10/43/31/219104331.db2.gz YPUJCYROSSYHKV-TZMCWYRMSA-N 0 0 329.356 0.499 50 30 ECEARN C=CCn1c(C)cn2c1nc1c2c(=O)n(CCC(=O)OC)c(=O)n1C ZINC000004251037 210152515 /nfs/dbraw/zinc/15/25/15/210152515.db2.gz OICJGYHOILDTSF-UHFFFAOYSA-N 0 0 345.359 0.207 50 30 ECEARN N#Cc1ccc(C(=O)NCCS(=O)(=O)N2CCSCC2)cc1 ZINC000071884378 215921405 /nfs/dbraw/zinc/92/14/05/215921405.db2.gz VQAKORIFXRZQMG-UHFFFAOYSA-N 0 0 339.442 0.667 50 30 ECEARN Cn1c(NCC[S@@](=O)Cc2ccccc2)c(C#N)c(=O)n(C)c1=O ZINC000071893758 215933029 /nfs/dbraw/zinc/93/30/29/215933029.db2.gz DJUHNVHFYVPGRR-DEOSSOPVSA-N 0 0 346.412 0.316 50 30 ECEARN CCC#CC[N@@H+]1CCN(c2cc(NCCO)ncn2)C[C@@H](C(=O)[O-])C1 ZINC000217788794 241274517 /nfs/dbraw/zinc/27/45/17/241274517.db2.gz DMVMTJABAVSXOT-AWEZNQCLSA-N 0 0 347.419 0.117 50 30 ECEARN N#Cc1cc([N+](=O)[O-])cn(CCN2C(=O)c3ccccc3C2=O)c1=O ZINC000019198447 212002835 /nfs/dbraw/zinc/00/28/35/212002835.db2.gz 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ZINC000069895890 435973638 /nfs/dbraw/zinc/97/36/38/435973638.db2.gz RHFLUHZQZTWJDE-UHFFFAOYSA-N 0 0 333.457 0.964 50 30 ECEARN COc1cccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)c1O ZINC000005163957 435982040 /nfs/dbraw/zinc/98/20/40/435982040.db2.gz VCWWUJFGBLAYJK-FRKPEAEDSA-N 0 0 344.331 0.121 50 30 ECEARN CC(C)[C@@H](C(=O)ON1C(=O)CCC1=O)N1C(=O)c2ccccc2C1=O ZINC000000114927 435950443 /nfs/dbraw/zinc/95/04/43/435950443.db2.gz YHZGLLXSABPGMO-AWEZNQCLSA-N 0 0 344.323 0.914 50 30 ECEARN N#CCCN(CC1CC1)S(=O)(=O)c1cccc(-n2cnnn2)c1 ZINC000069619473 435951835 /nfs/dbraw/zinc/95/18/35/435951835.db2.gz TZJWYACNXQRGST-UHFFFAOYSA-N 0 0 332.389 0.977 50 30 ECEARN C[C@](C#N)(NC(=O)CN1Cc2ccccc2C[C@@H]1C(N)=O)C1CC1 ZINC000071834780 436014882 /nfs/dbraw/zinc/01/48/82/436014882.db2.gz TWHLCBNZOMZXLD-CRAIPNDOSA-N 0 0 326.400 0.707 50 30 ECEARN CN(CC(=O)N1CCC(N2CCNC2=O)CC1)c1ccc(C#N)cn1 ZINC000071827071 436015240 /nfs/dbraw/zinc/01/52/40/436015240.db2.gz NTFFDSSTKJCSAS-UHFFFAOYSA-N 0 0 342.403 0.406 50 30 ECEARN C#CCNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 ZINC000007814492 436019056 /nfs/dbraw/zinc/01/90/56/436019056.db2.gz OPLMJTTZGJVGBY-AWEZNQCLSA-N 0 0 330.384 0.844 50 30 ECEARN Cn1c(N=NCc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000008655027 436030762 /nfs/dbraw/zinc/03/07/62/436030762.db2.gz ITVKVMVWIJENNI-LZYBPNLTSA-N 0 0 328.332 0.122 50 30 ECEARN COc1cc2c(cc1OC)CN(C(=O)Cn1cnc(C#N)n1)CC2 ZINC000012920672 436058031 /nfs/dbraw/zinc/05/80/31/436058031.db2.gz UYWVAQFTHTUHIY-UHFFFAOYSA-N 0 0 327.344 0.752 50 30 ECEARN C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1 ZINC000013371400 436063032 /nfs/dbraw/zinc/06/30/32/436063032.db2.gz KETUTTCGRWMLNB-STQMWFEESA-N 0 0 333.406 0.541 50 30 ECEARN COc1cc(OC)c(OC)cc1CNC(=O)Cn1cnc(C#N)n1 ZINC000014144178 436070122 /nfs/dbraw/zinc/07/01/22/436070122.db2.gz QSMRHYLOENKCSL-UHFFFAOYSA-N 0 0 331.332 0.492 50 30 ECEARN Cc1ccc(C(=O)N2CCN(C(N)=N[N+](=O)[O-])CC2)cc1[N+](=O)[O-] ZINC000016663532 436094844 /nfs/dbraw/zinc/09/48/44/436094844.db2.gz 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/nfs/dbraw/zinc/40/16/84/436401684.db2.gz VCUPMWFAMCGXHQ-MRXNPFEDSA-N 0 0 336.461 0.808 50 30 ECEARN CCS(=O)(=O)NCCN1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000088524698 436402387 /nfs/dbraw/zinc/40/23/87/436402387.db2.gz OHWWSIFASJDJEX-MRXNPFEDSA-N 0 0 336.461 0.808 50 30 ECEARN N#Cc1ccc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1 ZINC000090607638 436435216 /nfs/dbraw/zinc/43/52/16/436435216.db2.gz UDSOJJFIZRBDSL-UHFFFAOYSA-N 0 0 342.355 0.472 50 30 ECEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCNc1ncccn1 ZINC000047992613 436435578 /nfs/dbraw/zinc/43/55/78/436435578.db2.gz FAENMJJAOXTLIN-UHFFFAOYSA-N 0 0 340.387 0.814 50 30 ECEARN C=CCNC(=O)CN1CCN(Cc2nc3ccccc3[nH]c2=O)CC1 ZINC000097201277 436541192 /nfs/dbraw/zinc/54/11/92/436541192.db2.gz NUTQJSZJRPUKTO-UHFFFAOYSA-N 0 0 341.415 0.343 50 30 ECEARN C[C@@](C#N)(NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O)C1CC1 ZINC000058290088 436623071 /nfs/dbraw/zinc/62/30/71/436623071.db2.gz GWOHLSVDVJONKZ-INIZCTEOSA-N 0 0 347.396 0.781 50 30 ECEARN N#Cc1ccc(NC(=O)CN2CCS(=O)(=O)CC2)cc1Cl ZINC000058331102 436624393 /nfs/dbraw/zinc/62/43/93/436624393.db2.gz RCRWWLAWINGMGW-UHFFFAOYSA-N 0 0 327.793 0.881 50 30 ECEARN CCCN=C(NCCCOC)[C@H](C#N)c1nc(N)nc(N(C)C)n1 ZINC000225503371 436712133 /nfs/dbraw/zinc/71/21/33/436712133.db2.gz PAYDVMGTQIKTLN-NSHDSACASA-N 0 0 334.428 0.562 50 30 ECEARN N#C[C@@H]1CN(c2nccn3cnnc23)C[C@]12C(=O)Nc1ccccc12 ZINC000242140803 436759770 /nfs/dbraw/zinc/75/97/70/436759770.db2.gz WPJLSTOTTQXFIG-DIFFPNOSSA-N 0 0 331.339 0.974 50 30 ECEARN C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2C[C@H]2c2cccnc2)CC1 ZINC000245287273 436760646 /nfs/dbraw/zinc/76/06/46/436760646.db2.gz BTEKOZOHZCHXPB-DLBZAZTESA-N 0 0 340.427 0.469 50 30 ECEARN CS(=O)(=O)OC[C@@H]1[C@H]2C=C[C@H]([C@@H]3C[C@@H]32)[C@@H]1COS(C)(=O)=O ZINC000247486426 436794640 /nfs/dbraw/zinc/79/46/40/436794640.db2.gz AANDNWOQWGVROB-FXGIYHRPSA-N 0 0 336.431 0.623 50 30 ECEARN Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3OC[C@H]2O)cc1 ZINC000252625648 436837835 /nfs/dbraw/zinc/83/78/35/436837835.db2.gz QOJKDIORHWCBHQ-MQYQWHSLSA-N 0 0 344.385 0.938 50 30 ECEARN C#CC[C@@H]1NC(=O)N(CC(=O)Nc2ccc(C(=O)OC)cc2)C1=O ZINC000253418036 436844608 /nfs/dbraw/zinc/84/46/08/436844608.db2.gz RYHBRKALJUAMHP-LBPRGKRZSA-N 0 0 329.312 0.355 50 30 ECEARN CC(=O)c1ccc(NN=C(C(N)=S)C(=O)N2CCN(C)CC2)cc1 ZINC000254743000 436850423 /nfs/dbraw/zinc/85/04/23/436850423.db2.gz GQHNIHTZCOBMNV-UHFFFAOYSA-N 0 0 347.444 0.717 50 30 ECEARN COC(=O)c1cn(CCNC(=O)NCc2cccc(C#N)c2)nn1 ZINC000252481416 436834321 /nfs/dbraw/zinc/83/43/21/436834321.db2.gz CKWUKUWZQAKAST-UHFFFAOYSA-N 0 0 328.332 0.436 50 30 ECEARN CO[C@H]1C[C@@H](CN(C)C(=O)NC[C@@H]2CCCCS2(=O)=O)N(C)C1 ZINC000329045858 437306574 /nfs/dbraw/zinc/30/65/74/437306574.db2.gz JLYHDFFLOBUXCX-IHRRRGAJSA-N 0 0 347.481 0.519 50 30 ECEARN O=S1(=O)CCCC[C@H]1C[NH+]=C([O-])N1CCC[C@H]1Cn1ccnn1 ZINC000328969106 437293809 /nfs/dbraw/zinc/29/38/09/437293809.db2.gz AOAPMFGKXCJAQD-STQMWFEESA-N 0 0 341.437 0.624 50 30 ECEARN Cc1c(C#N)c(=O)n(CC(=O)N2CCC[C@@H]3CCCC[C@H]32)c(=O)n1C ZINC000585133024 439633996 /nfs/dbraw/zinc/63/39/96/439633996.db2.gz NYJZCPNSGLBCFA-DZGCQCFKSA-N 0 0 344.415 0.908 50 30 ECEARN CCN(C[C@H](C)C#N)C(=O)CNC1=NS(=O)(=O)c2ccccc21 ZINC000047534224 521235592 /nfs/dbraw/zinc/23/55/92/521235592.db2.gz CMVSHSSSASJGLG-LLVKDONJSA-N 0 0 334.401 0.733 50 30 ECEARN CCn1c(N=NCc2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004095267 523211414 /nfs/dbraw/zinc/21/14/14/523211414.db2.gz DSDBEZIPILEUIJ-LZYBPNLTSA-N 0 0 328.332 0.595 50 30 ECEARN COc1nc(N=NCc2ccc(O)cc2O)nc(N2CCOCC2)n1 ZINC000004363300 524978379 /nfs/dbraw/zinc/97/83/79/524978379.db2.gz FBGJYFFUKBLVIF-CXUHLZMHSA-N 0 0 346.347 0.574 50 30 ECEARN C[C@@](C#N)(NC(=O)Cn1nnn(-c2ccccc2Cl)c1=O)C1CC1 ZINC000029950436 525740306 /nfs/dbraw/zinc/74/03/06/525740306.db2.gz YCNNEHQXQVVYJZ-HNNXBMFYSA-N 0 0 346.778 0.891 50 30 ECEARN Cc1nnc(N2CC(N3C[C@@H](C(=O)N(C)C)CC3=O)C2)c(C#N)c1C ZINC000685941370 549728005 /nfs/dbraw/zinc/72/80/05/549728005.db2.gz 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214342202 /nfs/dbraw/zinc/34/22/02/214342202.db2.gz NYXZLZVJIDTPPH-UHFFFAOYSA-N 0 0 328.372 0.953 50 30 ECEARN C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC#N ZINC000004286672 210161790 /nfs/dbraw/zinc/16/17/90/210161790.db2.gz NMWAOVSGNYGBED-KCJUWKMLSA-N 0 0 332.765 0.434 50 30 ECEARN C#CCNC(=O)CCNC(=O)CCN(Cc1ccccc1)C(C)=O ZINC000069453853 215424897 /nfs/dbraw/zinc/42/48/97/215424897.db2.gz MONHRIGYOYEYET-UHFFFAOYSA-N 0 0 329.400 0.681 50 30 ECEARN N#CCCN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000020478400 212135585 /nfs/dbraw/zinc/13/55/85/212135585.db2.gz WJVVXSHNZUAYDS-UHFFFAOYSA-N 0 0 335.389 0.402 50 30 ECEARN CN(CC(=O)Nc1ccccc1Cl)C(=O)Cn1cnc(C#N)n1 ZINC000014143668 211694285 /nfs/dbraw/zinc/69/42/85/211694285.db2.gz FBCMDAVPEXCTTC-UHFFFAOYSA-N 0 0 332.751 0.900 50 30 ECEARN N#Cc1ccccc1C(=O)N1C[C@H](CO)[C@H](CN2CCOCC2)C1 ZINC000091444813 218007132 /nfs/dbraw/zinc/00/71/32/218007132.db2.gz UQDUMKNVUMURFE-HZPDHXFCSA-N 0 0 329.400 0.571 50 30 ECEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3C/C=C/C)n(C)c1=O ZINC000010387061 211169571 /nfs/dbraw/zinc/16/95/71/211169571.db2.gz NRQFBVFWKNKWPP-FNORWQNLSA-N 0 0 328.376 0.855 50 30 ECEARN COc1ccc(/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008829864 211009562 /nfs/dbraw/zinc/00/95/62/211009562.db2.gz ANGNMYHLYVPNQE-KYJZABPNSA-N 0 0 327.431 0.680 50 30 ECEARN N#Cc1ccc(C(=O)N2CSC[C@@H]2C(=O)N2CCOCC2)nc1 ZINC000095393174 218325338 /nfs/dbraw/zinc/32/53/38/218325338.db2.gz SGRKYYFYOUFAMB-CYBMUJFWSA-N 0 0 332.385 0.327 50 30 ECEARN CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(C)cc2)c1=O ZINC000008754695 211000296 /nfs/dbraw/zinc/00/02/96/211000296.db2.gz BODDDRAEPITNBS-UHFFFAOYSA-N 0 0 340.383 0.869 50 30 ECEARN CCN(C[C@H](C)C#N)S(=O)(=O)N1CCO[C@@H]2CC[C@H](OC)C[C@@H]21 ZINC000241816002 285047512 /nfs/dbraw/zinc/04/75/12/285047512.db2.gz SETSQCGNIAECPC-CBBWQLFWSA-N 0 0 345.465 0.981 50 30 ECEARN N#C[C@]1(NC(=O)CN2CCC(=O)NC2=O)CCc2ccccc2C1 ZINC000274511351 254539260 /nfs/dbraw/zinc/53/92/60/254539260.db2.gz 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COc1ccccc1N1CCN(C(=O)Cn2cnc(C#N)n2)CC1 ZINC000012554562 436049612 /nfs/dbraw/zinc/04/96/12/436049612.db2.gz FNKNCPRRCXGZQZ-UHFFFAOYSA-N 0 0 326.360 0.507 50 30 ECEARN Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 ZINC000017323136 436099872 /nfs/dbraw/zinc/09/98/72/436099872.db2.gz PKANYMRYFPNEHA-UHFFFAOYSA-N 0 0 326.360 0.725 50 30 ECEARN C=CCNC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C ZINC000015673569 436083100 /nfs/dbraw/zinc/08/31/00/436083100.db2.gz VCQPKBKOVWRVHZ-UHFFFAOYSA-N 0 0 349.368 0.581 50 30 ECEARN N#CC(=NNc1ccc(Cl)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000026688120 436166200 /nfs/dbraw/zinc/16/62/00/436166200.db2.gz AMUYSLZQUVLDPR-ZJUCDATASA-N 0 0 340.792 0.935 50 30 ECEARN C[C@H]1CCCC[C@@H]1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O ZINC000031456543 436229489 /nfs/dbraw/zinc/22/94/89/436229489.db2.gz ROTBGDXVQJVZPB-FZMZJTMJSA-N 0 0 330.388 0.911 50 30 ECEARN O=C(NCC#Cc1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1 ZINC000032899029 436244627 /nfs/dbraw/zinc/24/46/27/436244627.db2.gz 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C=CCS(=O)(=O)CCNC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000371744135 258001974 /nfs/dbraw/zinc/00/19/74/258001974.db2.gz POCHXEWJEZUGJV-HIFRSBDPSA-N 0 0 330.450 0.924 50 30 ECEARN C=CCn1cc(CN2CCN(c3cc(N)nc(N)n3)CC2)c(C)n1 ZINC000065382625 258012148 /nfs/dbraw/zinc/01/21/48/258012148.db2.gz JOJYVMBTXHVERQ-UHFFFAOYSA-N 0 0 328.424 0.654 50 30 ECEARN CN(C)S(=O)(=O)CCN1CCN(c2ccc(C#N)cc2F)CC1 ZINC000330379970 266505837 /nfs/dbraw/zinc/50/58/37/266505837.db2.gz UGKOUUVGIDYRTO-UHFFFAOYSA-N 0 0 340.424 0.711 50 30 ECEARN CCCCN1C(=O)C(=O)C2=C(C)O[C@]3(O)c4ccccc4C(O)(O)[C@]213 ZINC000002192798 435966303 /nfs/dbraw/zinc/96/63/03/435966303.db2.gz HODHUBOSQRYPNL-FUHWJXTLSA-N 0 0 345.351 0.237 50 30 ECEARN C=CC[C@@H](NC(C)=O)C(=O)N1CCCN(Cc2cnn(C)c2)CC1 ZINC000069771907 435966434 /nfs/dbraw/zinc/96/64/34/435966434.db2.gz GRWZLYCQFXDNQG-MRXNPFEDSA-N 0 0 333.436 0.535 50 30 ECEARN Cc1c2ccc(O)cc2oc(=O)c1CC(=O)ON1C(=O)CCC1=O ZINC000000395651 435951215 /nfs/dbraw/zinc/95/12/15/435951215.db2.gz 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COc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCOCC1 ZINC000001164050 435958527 /nfs/dbraw/zinc/95/85/27/435958527.db2.gz RQBQDQGFRYROBZ-DJKKODMXSA-N 0 0 345.359 0.407 50 30 ECEARN N#CCCNC(=O)CN1CCN(C[C@@H](O)COc2ccccc2)CC1 ZINC000069744436 435961620 /nfs/dbraw/zinc/96/16/20/435961620.db2.gz SFGIYNWXYPVVIH-MRXNPFEDSA-N 0 0 346.431 0.074 50 30 ECEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=C)Br)c1=O ZINC000069743729 435962323 /nfs/dbraw/zinc/96/23/23/435962323.db2.gz FJUORAGNJSFAJS-UHFFFAOYSA-N 0 0 328.166 0.452 50 30 ECEARN N=C(N/N=C/c1ccc(I)o1)c1nonc1N ZINC000002233379 435965191 /nfs/dbraw/zinc/96/51/91/435965191.db2.gz ZJPUMMXHBUMQSH-KGVSQERTSA-N 0 0 346.088 0.798 50 30 ECEARN N#CC1(C(=O)N2CCN(CC(=O)Nc3nncs3)CC2)CCCC1 ZINC000069900286 435975304 /nfs/dbraw/zinc/97/53/04/435975304.db2.gz CZNNSYPVVPGION-UHFFFAOYSA-N 0 0 348.432 0.705 50 30 ECEARN C=CCNC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1 ZINC000070056644 435985670 /nfs/dbraw/zinc/98/56/70/435985670.db2.gz OZSHKFUEUGMESH-UHFFFAOYSA-N 0 0 339.421 0.471 50 30 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/nfs/dbraw/zinc/21/33/21/436213321.db2.gz REKXQIPBHSTOQG-KRWDZBQOSA-N 0 0 335.452 0.874 50 30 ECEARN Cn1c(NCCCOCc2ccccc2)c(C#N)c(=O)n(C)c1=O ZINC000030777738 436221935 /nfs/dbraw/zinc/22/19/35/436221935.db2.gz JCGSUWVHPCJBRE-UHFFFAOYSA-N 0 0 328.372 0.974 50 30 ECEARN C=CCNC(=O)NC(=O)CN1CCN(c2cccc(F)c2C#N)CC1 ZINC000032913764 436247538 /nfs/dbraw/zinc/24/75/38/436247538.db2.gz YNAYRDHRJADFHX-UHFFFAOYSA-N 0 0 345.378 0.831 50 30 ECEARN CC(C)Cn1c(N=NCc2ccncc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033396871 436253326 /nfs/dbraw/zinc/25/33/26/436253326.db2.gz YWJXHIIKSUTQIU-LSCVHKIXSA-N 0 0 341.375 0.920 50 30 ECEARN N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2nccnc2N)CC1 ZINC000048235718 436445391 /nfs/dbraw/zinc/44/53/91/436445391.db2.gz RUYCZYHKDVNLHI-UHFFFAOYSA-N 0 0 339.359 0.758 50 30 ECEARN CCn1cnnc1CNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000047200826 436413166 /nfs/dbraw/zinc/41/31/66/436413166.db2.gz PTFKVBJJIGXGEO-UHFFFAOYSA-N 0 0 328.376 0.724 50 30 ECEARN N#Cc1ccc(F)cc1CN1CCN(CCN2C(=O)CCC2=O)CC1 ZINC000095965743 436501564 /nfs/dbraw/zinc/50/15/64/436501564.db2.gz RPMWNSXZRXCZCW-UHFFFAOYSA-N 0 0 344.390 0.964 50 30 ECEARN CCOC(=O)COCCN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O ZINC000095964790 436502293 /nfs/dbraw/zinc/50/22/93/436502293.db2.gz NXBJUQDJDQTGQL-QGZVFWFLSA-N 0 0 345.355 0.905 50 30 ECEARN COC(=O)C(C)N=Nc1ncccc1S(=O)(=O)N1CCOCC1 ZINC000096511498 436534196 /nfs/dbraw/zinc/53/41/96/436534196.db2.gz LNEQGGSQANOYCW-XNTDXEJSSA-N 0 0 342.377 0.063 50 30 ECEARN CNC(=O)NC(=O)[C@@H](C)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000096689429 436534339 /nfs/dbraw/zinc/53/43/39/436534339.db2.gz QJGBOYXOOKGVLN-SNVBAGLBSA-N 0 0 346.391 0.390 50 30 ECEARN CC(C)(C)C(=O)N1CCC[C@@H](C(=O)[C@H](C#N)C(=O)N2CCOCC2)C1 ZINC000100828001 436547318 /nfs/dbraw/zinc/54/73/18/436547318.db2.gz VKLGFBMPOMEJGF-KGLIPLIRSA-N 0 0 349.431 0.839 50 30 ECEARN CNC(=O)[C@H]1CN(CCC(=O)N(CC#N)CC#N)c2ccccc2O1 ZINC000058331991 436623953 /nfs/dbraw/zinc/62/39/53/436623953.db2.gz SUJAUFZACXWKEY-OAHLLOKOSA-N 0 0 341.371 0.266 50 30 ECEARN C=CCN(CC=C)S(=O)(=O)CCN1C(=O)NC2(CCCC2)C1=O ZINC000058004675 436620032 /nfs/dbraw/zinc/62/00/32/436620032.db2.gz VLWYJHPGDLFBBP-UHFFFAOYSA-N 0 0 341.433 0.855 50 30 ECEARN C=CCNC(=O)NC(=O)[C@@H](C)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000060480670 436633984 /nfs/dbraw/zinc/63/39/84/436633984.db2.gz XFDNLAHVKJQPKF-CYBMUJFWSA-N 0 0 342.403 0.476 50 30 ECEARN COCc1nc([C@H]2C[C@H](NC(=O)c3cc(C#N)cn3C)C2)cc(=O)[nH]1 ZINC000223116606 436705537 /nfs/dbraw/zinc/70/55/37/436705537.db2.gz AIFGEAZHIQLMGH-TXEJJXNPSA-N 0 0 341.371 0.802 50 30 ECEARN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1 ZINC000225479680 436710768 /nfs/dbraw/zinc/71/07/68/436710768.db2.gz FJRZQZWVPBTNBZ-SNVBAGLBSA-N 0 0 326.316 0.115 50 30 ECEARN Cn1c(NC[C@H]2CCc3ccccc3N2)c(C#N)c(=O)n(C)c1=O ZINC000065562917 436668235 /nfs/dbraw/zinc/66/82/35/436668235.db2.gz NLQWICKGWMSEIK-GFCCVEGCSA-N 0 0 325.372 0.794 50 30 ECEARN CCn1ccnc1CN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1 ZINC000069444493 436775117 /nfs/dbraw/zinc/77/51/17/436775117.db2.gz ZBWDMSOESOKZSC-GOSISDBHSA-N 0 0 344.463 0.829 50 30 ECEARN CC(=O)N[C@H]1[C@@H]2O[C@@H]2[C@@H](COC(C)=O)O[C@H]1OCc1ccccc1 ZINC000257346468 436876846 /nfs/dbraw/zinc/87/68/46/436876846.db2.gz IWGYBQVSFIXCCV-BPKGMFCQSA-N 0 0 335.356 0.763 50 30 ECEARN Cc1nc(C)n(C[C@H]2CN(CC(=O)N[C@](C)(C#N)C3CC3)CCO2)n1 ZINC000257365037 436877065 /nfs/dbraw/zinc/87/70/65/436877065.db2.gz QPKAWAAYNAFMSH-NVXWUHKLSA-N 0 0 346.435 0.404 50 30 ECEARN N#CC1(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CCCC1 ZINC000052773393 303139942 /nfs/dbraw/zinc/13/99/42/303139942.db2.gz CRFAYBBVCZNMCR-ZDUSSCGKSA-N 0 0 325.434 0.402 50 30 ECEARN N#CCCN(CCC#N)C(=O)CN1CCOC[C@@H]1[C@H]1CCCC[C@@H]1O ZINC000328591099 303152545 /nfs/dbraw/zinc/15/25/45/303152545.db2.gz BJSUDEQFNQZRCV-ZACQAIPSSA-N 0 0 348.447 0.894 50 30 ECEARN N#CCCN(CCC#N)C(=O)CN1CCOC[C@@H]1[C@@H]1CCCC[C@H]1O ZINC000328591098 303152671 /nfs/dbraw/zinc/15/26/71/303152671.db2.gz BJSUDEQFNQZRCV-GVDBMIGSSA-N 0 0 348.447 0.894 50 30 ECEARN Cn1ccnc1[C@@H]1CCN(C(=O)NCCC(=O)N2CCOCC2)C1 ZINC000328869719 437275645 /nfs/dbraw/zinc/27/56/45/437275645.db2.gz PGGNEDWGNGCSCU-CYBMUJFWSA-N 0 0 335.408 0.372 50 30 ECEARN N#Cc1c(F)cccc1CN1CCN(C(=O)Cn2cnnn2)CC1 ZINC000585117787 439632787 /nfs/dbraw/zinc/63/27/87/439632787.db2.gz XCOXHKRRMPYCJQ-UHFFFAOYSA-N 0 0 329.339 0.028 50 30 ECEARN C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC[C@H](c2nccn2C)C1 ZINC000242178797 526236551 /nfs/dbraw/zinc/23/65/51/526236551.db2.gz XAYRVNXDDXSRCL-STQMWFEESA-N 0 0 325.438 0.936 50 30 ECEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC[C@H]2CCCO2)cc1 ZINC000003352500 526442787 /nfs/dbraw/zinc/44/27/87/526442787.db2.gz YQXQKCVPETWUSP-CQSZACIVSA-N 0 0 345.355 0.991 50 30 ECEARN CCN(C[C@@H]1CN(CCn2cc(C#N)cn2)CCO1)c1cccnn1 ZINC000084774627 545713702 /nfs/dbraw/zinc/71/37/02/545713702.db2.gz CXNYNEFZQALUFF-INIZCTEOSA-N 0 0 341.419 0.772 50 30 ECEARN N#CC1(C(=O)N[C@H]2C[C@H](c3nnc(CO)n3C3CC3)C2)CCOCC1 ZINC000244794757 545935587 /nfs/dbraw/zinc/93/55/87/545935587.db2.gz 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ZINC000029780365 212680909 /nfs/dbraw/zinc/68/09/09/212680909.db2.gz OIYBQBBRIYKFTD-QPJJXVBHSA-N 0 0 349.412 0.706 50 30 ECEARN O=S(=O)(NCC#CCN1CCOCC1)c1cccc(Cl)c1 ZINC000075164953 216593034 /nfs/dbraw/zinc/59/30/34/216593034.db2.gz HDKSGBIBZJEVCO-UHFFFAOYSA-N 0 0 328.821 0.954 50 30 ECEARN Cn1c(=O)c(C#N)c(NCc2ccc(-n3ccnc3)nc2)n(C)c1=O ZINC000022227732 212283217 /nfs/dbraw/zinc/28/32/17/212283217.db2.gz SARRYKYRTHESIX-UHFFFAOYSA-N 0 0 337.343 0.148 50 30 ECEARN C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCC[C@@H]2O)cc1 ZINC000076060547 216698783 /nfs/dbraw/zinc/69/87/83/216698783.db2.gz FWXIVDBZJXANPL-HIFRSBDPSA-N 0 0 336.413 0.489 50 30 ECEARN C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)[C@@H]1COc2ccccc21 ZINC000253630050 244041712 /nfs/dbraw/zinc/04/17/12/244041712.db2.gz HCNNSCYQUMATGK-GWCFXTLKSA-N 0 0 326.356 0.932 50 30 ECEARN C#CCNC(=O)NC1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000078984366 217163961 /nfs/dbraw/zinc/16/39/61/217163961.db2.gz BTACFAGATOMBTE-INIZCTEOSA-N 0 0 343.383 0.750 50 30 ECEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(=C)C)n(C)c1=O ZINC000010334991 211165105 /nfs/dbraw/zinc/16/51/05/211165105.db2.gz HMXOFBNVEHJCEH-UHFFFAOYSA-N 0 0 328.376 0.855 50 30 ECEARN Cn1c(NC[C@H]2COc3ccccc3O2)c(C#N)c(=O)n(C)c1=O ZINC000009949976 211135987 /nfs/dbraw/zinc/13/59/87/211135987.db2.gz JRTUBPJJVPUKEM-JTQLQIEISA-N 0 0 328.328 0.208 50 30 ECEARN C[C@@H](C(=O)/N=C1/NC(=O)[C@@H](C)S1)N1C(=O)c2ccccc2C1=O ZINC000009071873 211037951 /nfs/dbraw/zinc/03/79/51/211037951.db2.gz YWPDAFFLOGPAGJ-JGVFFNPUSA-N 0 0 331.353 0.805 50 30 ECEARN COC(=O)[C@@H](CC(C)C)NC(=O)CSc1ncc(C#N)c(N)n1 ZINC000007695650 210834175 /nfs/dbraw/zinc/83/41/75/210834175.db2.gz PHWKPSXCUZNXIK-SNVBAGLBSA-N 0 0 337.405 0.726 50 30 ECEARN N#Cc1nc(N)n(CC(=O)NC[C@@H]2CCN(c3ccccc3)C2)c1C#N ZINC000095990805 218497401 /nfs/dbraw/zinc/49/74/01/218497401.db2.gz DOXGRGDRRFLKBO-ZDUSSCGKSA-N 0 0 349.398 0.851 50 30 ECEARN Cc1cc(C(=O)N2CCN(c3ncccc3C#N)C[C@@H](O)C2)no1 ZINC000097574952 219036243 /nfs/dbraw/zinc/03/62/43/219036243.db2.gz LUSQDTKJAKPMPQ-CYBMUJFWSA-N 0 0 327.344 0.573 50 30 ECEARN COc1cc2c(cc1OC)CN(C(=O)NCc1nnn(C)n1)CC2 ZINC000330215032 254630421 /nfs/dbraw/zinc/63/04/21/254630421.db2.gz GSAONONKLJNYDS-UHFFFAOYSA-N 0 0 332.364 0.700 50 30 ECEARN Cc1nn(CC(=O)NCC/N=C/c2ccnn2C)c(C)c1[N+](=O)[O-] ZINC000002733850 435967491 /nfs/dbraw/zinc/96/74/91/435967491.db2.gz UQGCSNJEFVIVGD-OVCLIPMQSA-N 0 0 333.352 0.377 50 30 ECEARN N#Cc1nccnc1N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000000170747 435949459 /nfs/dbraw/zinc/94/94/59/435949459.db2.gz SAZHOCQJMWYYBW-UHFFFAOYSA-N 0 0 329.385 0.859 50 30 ECEARN C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccccn2)c1 ZINC000069595248 435950817 /nfs/dbraw/zinc/95/08/17/435950817.db2.gz ZTWOXFQPJQUJEU-UHFFFAOYSA-N 0 0 329.381 0.923 50 30 ECEARN COC(=O)C(C#N)=NNc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000000358188 435951937 /nfs/dbraw/zinc/95/19/37/435951937.db2.gz RLPIXPBKJOCQKR-GHRIWEEISA-N 0 0 336.373 0.936 50 30 ECEARN C=CCNC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000006430534 436000736 /nfs/dbraw/zinc/00/07/36/436000736.db2.gz WSRAXMUQYWEJLT-UHFFFAOYSA-N 0 0 328.365 0.762 50 30 ECEARN Cc1cc(N2CCOCC2)nc(N2CCN(CCO)CC2)c1C#N ZINC000071282713 436006788 /nfs/dbraw/zinc/00/67/88/436006788.db2.gz OFTHAEKTIDYDQD-UHFFFAOYSA-N 0 0 331.420 0.213 50 30 ECEARN N#Cc1ncn(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000012981821 436058791 /nfs/dbraw/zinc/05/87/91/436058791.db2.gz TVWUCTFBZKMISB-CYBMUJFWSA-N 0 0 345.384 0.370 50 30 ECEARN C=CCNC(=O)NC(=O)CN1C(=O)[C@H](C)N(c2ccccc2)C1=O ZINC000014170606 436069907 /nfs/dbraw/zinc/06/99/07/436069907.db2.gz GYMNIFUEPFONAO-NSHDSACASA-N 0 0 330.344 0.856 50 30 ECEARN Cc1nc(C)n(C[C@H]2CN(CC(=O)N[C@@](C)(C#N)C3CC3)CCO2)n1 ZINC000075132091 436152895 /nfs/dbraw/zinc/15/28/95/436152895.db2.gz QPKAWAAYNAFMSH-WBVHZDCISA-N 0 0 346.435 0.404 50 30 ECEARN CCCN1CCN(C(=O)c2ccc(C#N)nc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077425567 436236007 /nfs/dbraw/zinc/23/60/07/436236007.db2.gz CAWSYHSFXZHSDW-CABCVRRESA-N 0 0 348.428 0.287 50 30 ECEARN O=S(=O)(N=C1NCN(Cc2ccccn2)CN1)c1ccc(F)cc1 ZINC000030874967 436224077 /nfs/dbraw/zinc/22/40/77/436224077.db2.gz XTYQYNPTSSUTAL-UHFFFAOYSA-N 0 0 349.391 0.875 50 30 ECEARN CN(C)S(=O)(=O)N1CCN(Cc2cn3ccccc3c2C#N)CC1 ZINC000032825351 436245824 /nfs/dbraw/zinc/24/58/24/436245824.db2.gz XXOHDHNIMCPMJQ-UHFFFAOYSA-N 0 0 347.444 0.735 50 30 ECEARN COc1ccccc1[C@@H](O)CNc1c(C#N)c(=O)n(C)c(=O)n1C ZINC000042109765 436297115 /nfs/dbraw/zinc/29/71/15/436297115.db2.gz KBRTZXSDJDEUOD-LBPRGKRZSA-N 0 0 330.344 0.110 50 30 ECEARN NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(=O)[nH]c1 ZINC000090743675 436438062 /nfs/dbraw/zinc/43/80/62/436438062.db2.gz YHHQOXUIXMCQRB-UHFFFAOYSA-N 0 0 325.324 0.286 50 30 ECEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)CN1CCOCC1 ZINC000047161643 436412600 /nfs/dbraw/zinc/41/26/00/436412600.db2.gz PHXIJZHNSPHWHH-GFCCVEGCSA-N 0 0 346.431 0.633 50 30 ECEARN N#Cc1ccc(C(=O)N2CCC[C@H](c3nccn3CC(N)=O)C2)cn1 ZINC000095525901 436500453 /nfs/dbraw/zinc/50/04/53/436500453.db2.gz 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COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(C#CC(C)(C)O)c2)CN1C ZINC000065409066 436660057 /nfs/dbraw/zinc/66/00/57/436660057.db2.gz RNPMKYIDYZKEOZ-CVEARBPZSA-N 0 0 344.411 0.785 50 30 ECEARN Cn1ccnc1CN1CCN(CC(=O)NC2(C#N)CCCCC2)CC1 ZINC000069454095 436773679 /nfs/dbraw/zinc/77/36/79/436773679.db2.gz MICUUBVSQSSQIA-UHFFFAOYSA-N 0 0 344.463 0.880 50 30 ECEARN COCCNC(=O)CN1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000069520189 436778175 /nfs/dbraw/zinc/77/81/75/436778175.db2.gz BBRSHDSCVGQQGK-UHFFFAOYSA-N 0 0 345.403 0.470 50 30 ECEARN Cc1cn2c(n1)[C@@H](CNS(=O)(=O)N(C)C[C@@H](C)C#N)CCC2 ZINC000253397156 436841789 /nfs/dbraw/zinc/84/17/89/436841789.db2.gz GSUFAZJXKQFJOU-WCQYABFASA-N 0 0 325.438 0.995 50 30 ECEARN CN(CC#N)S(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1 ZINC000253428411 436845853 /nfs/dbraw/zinc/84/58/53/436845853.db2.gz CZURPADYTUJQAK-UHFFFAOYSA-N 0 0 343.430 0.615 50 30 ECEARN COCCc1noc(C2CN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1 ZINC000257192731 436859904 /nfs/dbraw/zinc/85/99/04/436859904.db2.gz 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ECEARN C#CCNC(=O)CNS(=O)(=O)c1ccc(Br)s1 ZINC000051158619 214080405 /nfs/dbraw/zinc/08/04/05/214080405.db2.gz ZWSJBMFPSADWQD-UHFFFAOYSA-N 0 0 337.220 0.538 50 30 ECEARN CCS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000052115851 214118171 /nfs/dbraw/zinc/11/81/71/214118171.db2.gz IACBPPZCFPEFMK-UHFFFAOYSA-N 0 0 343.430 0.214 50 30 ECEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3CCOC)n(C)c1=O ZINC000004386403 210185175 /nfs/dbraw/zinc/18/51/75/210185175.db2.gz RPZMXWKOOWQSQK-UHFFFAOYSA-N 0 0 331.376 0.680 50 30 ECEARN C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC#N ZINC000004286669 210162539 /nfs/dbraw/zinc/16/25/39/210162539.db2.gz NMWAOVSGNYGBED-KWQFWETISA-N 0 0 332.765 0.434 50 30 ECEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C(N)=O)C(C)C)cc1 ZINC000069704162 215542869 /nfs/dbraw/zinc/54/28/69/215542869.db2.gz SAKCVKKDCPYKDS-CYBMUJFWSA-N 0 0 339.417 0.391 50 30 ECEARN N#Cc1cnc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c(Cl)c1 ZINC000071908213 283232468 /nfs/dbraw/zinc/23/24/68/283232468.db2.gz 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C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc1 ZINC000069704159 215543077 /nfs/dbraw/zinc/54/30/77/215543077.db2.gz SAKCVKKDCPYKDS-ZDUSSCGKSA-N 0 0 339.417 0.391 50 30 ECEARN CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCC#N)c1 ZINC000022268476 202082164 /nfs/dbraw/zinc/08/21/64/202082164.db2.gz DBJJWWHXPYVSNW-UHFFFAOYSA-N 0 0 327.362 0.021 50 30 ECEARN CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000229520368 201041632 /nfs/dbraw/zinc/04/16/32/201041632.db2.gz ABBXTEAKZYLGMA-OCCSQVGLSA-N 0 0 330.454 0.054 50 30 ECEARN N#Cc1c2n(c(=O)n(C[C@@H](O)COCc3ccccc3)c1=O)CCC2 ZINC000025236848 212467636 /nfs/dbraw/zinc/46/76/36/212467636.db2.gz LNQHABZMIAUZMR-CQSZACIVSA-N 0 0 341.367 0.406 50 30 ECEARN CNC(=O)[C@@H]1CCCCN1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000048236541 202594940 /nfs/dbraw/zinc/59/49/40/202594940.db2.gz KEDZYTSVARRYCF-HNNXBMFYSA-N 0 0 344.415 0.923 50 30 ECEARN C=CCNC(=O)CN1CCN(CC(=O)Nc2cc(C(C)C)no2)CC1 ZINC000022474600 212300999 /nfs/dbraw/zinc/30/09/99/212300999.db2.gz 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N#Cc1cccnc1N1CCC(C(=O)N2CCC[C@H](C(N)=O)C2)CC1 ZINC000065498062 132810102 /nfs/dbraw/zinc/81/01/02/132810102.db2.gz SXUAYZKMELMNQZ-HNNXBMFYSA-N 0 0 341.415 0.894 50 30 ECEARN C#CCNC(=O)CNC(=O)N[C@@H](C)c1nc(-c2ccc(F)cc2)no1 ZINC000069618812 435952319 /nfs/dbraw/zinc/95/23/19/435952319.db2.gz CTXWYYSOGFKVJP-JTQLQIEISA-N 0 0 345.334 0.985 50 30 ECEARN CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1ccc(C#N)cc1 ZINC000009218670 436035710 /nfs/dbraw/zinc/03/57/10/436035710.db2.gz IWERQCUBFJEYOK-AWEZNQCLSA-N 0 0 349.412 0.324 50 30 ECEARN C=CCNC(=O)COC(=O)Cn1cnc2c3ccccc3oc2c1=O ZINC000017152188 436100030 /nfs/dbraw/zinc/10/00/30/436100030.db2.gz KZOZWPXUZOZYSB-UHFFFAOYSA-N 0 0 341.323 0.988 50 30 ECEARN C=CCn1c(NCCCN2CCOCC2)nc2c(C)nn(C)c2c1=O ZINC000032502074 436239329 /nfs/dbraw/zinc/23/93/29/436239329.db2.gz YFCYUIDJIROHSE-UHFFFAOYSA-N 0 0 346.435 0.759 50 30 ECEARN CCn1cc(C#N)c(=O)n(C[C@H](O)COc2c(C)cccc2C)c1=O ZINC000028919871 436193922 /nfs/dbraw/zinc/19/39/22/436193922.db2.gz 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CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)CC1 ZINC000225798778 436713474 /nfs/dbraw/zinc/71/34/74/436713474.db2.gz IYEJNGIBCNPVLF-AWEZNQCLSA-N 0 0 343.387 0.586 50 30 ECEARN COc1nc2ccn(CCN(C)S(C)(=O)=O)c(=O)c2cc1C#N ZINC000067675922 436721193 /nfs/dbraw/zinc/72/11/93/436721193.db2.gz YNGGLGNAAXPJJW-UHFFFAOYSA-N 0 0 336.373 0.168 50 30 ECEARN C#CCOc1ccc(CCNC(=O)NCCN2CCOCC2)cc1 ZINC000069351641 436770235 /nfs/dbraw/zinc/77/02/35/436770235.db2.gz PRZQYMDKMBHULT-UHFFFAOYSA-N 0 0 331.416 0.873 50 30 ECEARN C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC[C@@H](Cn2ccnn2)C1 ZINC000253397104 436842526 /nfs/dbraw/zinc/84/25/26/436842526.db2.gz FQEKLQKLLJKLQP-STQMWFEESA-N 0 0 326.426 0.326 50 30 ECEARN Cn1c(SCC(=O)Nc2ccccc2)c(C#N)c(=O)n(C)c1=O ZINC000252489199 436833593 /nfs/dbraw/zinc/83/35/93/436833593.db2.gz JKHQRCIVGFFHEX-UHFFFAOYSA-N 0 0 330.369 0.686 50 30 ECEARN NS(=O)(=O)c1cccc(C[NH+]=C([O-])N[C@H]2CCc3cn[nH]c3C2)c1 ZINC000328594374 437237986 /nfs/dbraw/zinc/23/79/86/437237986.db2.gz 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348.355 0.672 50 30 ECEARN C#CC[C@@H]1NC(=O)N(C[C@H](O)COc2ccccc2[N+](=O)[O-])C1=O ZINC000225659940 205093191 /nfs/dbraw/zinc/09/31/91/205093191.db2.gz KKZVYNOSUPNISL-QWRGUYRKSA-N 0 0 333.300 0.278 50 30 ECEARN C=CCOc1ccc(C(=O)OCc2nc(N)nc(N)n2)cc1OC ZINC000012771326 211451548 /nfs/dbraw/zinc/45/15/48/211451548.db2.gz QUGOWBBRFRDHNF-UHFFFAOYSA-N 0 0 331.332 0.966 50 30 ECEARN C=CCNC(=O)C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2 ZINC000010250634 275746246 /nfs/dbraw/zinc/74/62/46/275746246.db2.gz KZVFAIUPPXEANM-UHFFFAOYSA-N 0 0 340.405 0.307 50 30 ECEARN Cn1c(=O)c(C#N)c(N2CCO[C@@H](c3ccccc3)C2)n(C)c1=O ZINC000023888641 294136281 /nfs/dbraw/zinc/13/62/81/294136281.db2.gz AJGHJGYZTAGEME-CQSZACIVSA-N 0 0 326.356 0.534 50 30 ECEARN N#Cc1ccc(N2CCC[C@H](N3CCSC[C@H]3C(N)=O)C2=O)cc1 ZINC000241738577 294925062 /nfs/dbraw/zinc/92/50/62/294925062.db2.gz QYRFFETUIAITQA-GJZGRUSLSA-N 0 0 344.440 0.956 50 30 ECEARN CC(C)[C@H](C#N)NC(=O)CNC(=O)c1cnc2ccccc2c1O ZINC000069652743 435955306 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C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC)c1 ZINC000016557914 436092928 /nfs/dbraw/zinc/09/29/28/436092928.db2.gz SDXVJSVOARMYJZ-UHFFFAOYSA-N 0 0 338.385 0.281 50 30 ECEARN N#Cc1c2n(c(=O)n(C[C@@H](O)COc3ccccc3F)c1=O)CCC2 ZINC000040489980 436263909 /nfs/dbraw/zinc/26/39/09/436263909.db2.gz NKMNATAXUBRTAF-LLVKDONJSA-N 0 0 345.330 0.407 50 30 ECEARN CCc1nc2n(n1)CCC[C@H]2Nc1c(C#N)c(=O)n(C)c(=O)n1C ZINC000088755103 436404409 /nfs/dbraw/zinc/40/44/09/436404409.db2.gz AYATZBCHUBJALV-SNVBAGLBSA-N 0 0 329.364 0.057 50 30 ECEARN N#Cc1ccccc1N1CCN(C(=O)[C@@H]2CCCN(C(N)=O)C2)CC1 ZINC000091695020 436457787 /nfs/dbraw/zinc/45/77/87/436457787.db2.gz GYJAQDQYWKMZON-OAHLLOKOSA-N 0 0 341.415 0.998 50 30 ECEARN N#Cc1ccc(N2CCN(C(=O)[C@@H]3CCCN(C(N)=O)C3)CC2)cc1 ZINC000091713001 436458952 /nfs/dbraw/zinc/45/89/52/436458952.db2.gz NPBAEHNEIZWECR-OAHLLOKOSA-N 0 0 341.415 0.998 50 30 ECEARN CCCOc1cc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)ccn1 ZINC000089960288 436422929 /nfs/dbraw/zinc/42/29/29/436422929.db2.gz 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C=CCc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000055341722 519142808 /nfs/dbraw/zinc/14/28/08/519142808.db2.gz BEBUIMGTWKRJNM-UHFFFAOYSA-N 0 0 329.356 0.943 50 30 ECEARN CCc1ccc(S(=O)(=O)NCC#CCN2CCOCC2)s1 ZINC000075164944 524013342 /nfs/dbraw/zinc/01/33/42/524013342.db2.gz HVGPIWYFMNYKNR-UHFFFAOYSA-N 0 0 328.459 0.924 50 30 ECEARN N#Cc1cccc(CN2CCN(C(=O)Cn3ccnc3)C[C@H](O)C2)c1 ZINC000097528874 545733352 /nfs/dbraw/zinc/73/33/52/545733352.db2.gz YPDOGZSTHSLPSA-QGZVFWFLSA-N 0 0 339.399 0.460 50 30 ECEARN COCCn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2cc(C#N)c[nH]2)C1 ZINC000244724150 545935512 /nfs/dbraw/zinc/93/55/12/545935512.db2.gz MOOMWRNUTPPPOD-TXEJJXNPSA-N 0 0 344.375 0.293 50 30 ECEARN CN1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009419208 201777241 /nfs/dbraw/zinc/77/72/41/201777241.db2.gz JHSVQHYZRDAYIE-WDHIUNPCSA-N 0 0 340.426 0.792 50 30 ECEARN CCn1cc(C#N)c(=O)n(CC(=O)N2CCc3sccc3C2)c1=O ZINC000014318281 201935836 /nfs/dbraw/zinc/93/58/36/201935836.db2.gz 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CCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)c1ccc(C#N)nc1 ZINC000091350617 203632184 /nfs/dbraw/zinc/63/21/84/203632184.db2.gz WPNGSGLUSRJGMT-JSGCOSHPSA-N 0 0 336.417 0.743 50 30 ECEARN C=CCn1c2c(nc1-n1nc(C)cc1C)n(C)c(=O)n(CC)c2=O ZINC000012516327 211396232 /nfs/dbraw/zinc/39/62/32/211396232.db2.gz GAHLLBPVFKRPQS-UHFFFAOYSA-N 0 0 328.376 0.905 50 30 ECEARN C=CCNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C ZINC000011904542 211266535 /nfs/dbraw/zinc/26/65/35/211266535.db2.gz VASLXBSCSYPKTI-UHFFFAOYSA-N 0 0 344.414 0.526 50 30 ECEARN C#CC[C@H](NC(=O)[C@@H]1COc2ccc(Br)cc21)C(N)=O ZINC000095443592 218387944 /nfs/dbraw/zinc/38/79/44/218387944.db2.gz YIINGHTWYBDION-MNOVXSKESA-N 0 0 337.173 0.919 50 30 ECEARN C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OC ZINC000005006640 210359545 /nfs/dbraw/zinc/35/95/45/210359545.db2.gz LELFKVYCIQAXNI-XYOKQWHBSA-N 0 0 344.323 0.773 50 30 ECEARN CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N(C)CC#N)c1 ZINC000252497320 258073215 /nfs/dbraw/zinc/07/32/15/258073215.db2.gz 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435980567 /nfs/dbraw/zinc/98/05/67/435980567.db2.gz IOMBLHGQKRSTGE-PBHICJAKSA-N 0 0 343.339 0.850 50 30 ECEARN Cc1cnn(C[C@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)c1 ZINC000069950370 435981094 /nfs/dbraw/zinc/98/10/94/435981094.db2.gz AWLSYXXHLZRFBV-GFCCVEGCSA-N 0 0 328.376 0.130 50 30 ECEARN C#CCNC(=O)c1ccc(=O)n(CC(=O)NCc2ccccc2F)c1 ZINC000069629412 435953724 /nfs/dbraw/zinc/95/37/24/435953724.db2.gz HQFSMLJZJVAPFP-UHFFFAOYSA-N 0 0 341.342 0.667 50 30 ECEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)C(=O)NCC)cc1 ZINC000008315542 436025218 /nfs/dbraw/zinc/02/52/18/436025218.db2.gz QOEOCXRQKURYIF-LLVKDONJSA-N 0 0 339.417 0.405 50 30 ECEARN COCC/N=C1\NC(=O)C(CC(=O)NCCc2ccccc2)S1 ZINC000008486779 436027582 /nfs/dbraw/zinc/02/75/82/436027582.db2.gz XWJRJLAHZFTPOQ-CYBMUJFWSA-N 0 0 335.429 0.969 50 30 ECEARN C=CCN(CC(=O)NCCOC)S(=O)(=O)c1ccccc1F ZINC000009723202 436033698 /nfs/dbraw/zinc/03/36/98/436033698.db2.gz LRIVYIHKBUMKMK-UHFFFAOYSA-N 0 0 330.381 0.765 50 30 ECEARN CCc1nc([C@H]2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)no1 ZINC000072279276 436039946 /nfs/dbraw/zinc/03/99/46/436039946.db2.gz JCFPWOXEEBHQSH-SNVBAGLBSA-N 0 0 330.348 0.243 50 30 ECEARN CC1CCC(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)CC1 ZINC000029750214 436211010 /nfs/dbraw/zinc/21/10/10/436211010.db2.gz QUHIMRRLTNQSIS-UHFFFAOYSA-N 0 0 330.388 0.911 50 30 ECEARN NC(=O)CN1C(=O)[C@](O)(CC(=O)C=Cc2ccco2)c2ccccc21 ZINC000033864519 436253440 /nfs/dbraw/zinc/25/34/40/436253440.db2.gz KLMWDDXFCAQZMW-ZEVQVBBLSA-N 0 0 340.335 0.972 50 30 ECEARN C=CCO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(C)=O ZINC000034434029 436255155 /nfs/dbraw/zinc/25/51/55/436255155.db2.gz RZNDVHTWHYQMRO-WJQMWINMSA-N 0 0 349.383 0.894 50 30 in-vitro ECEARN C=CCNC(=O)CN1CCN(CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000036394273 436258306 /nfs/dbraw/zinc/25/83/06/436258306.db2.gz FBPSQSGBCYMIJA-UHFFFAOYSA-N 0 0 348.403 0.893 50 30 ECEARN Cc1cc(C)n2nc(CCCNC(=O)N[C@@H](C)CO)c(C#N)c2n1 ZINC000045569226 436369738 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N#Cc1cccnc1N1CCCN(C(=O)CCn2cncn2)CC1 ZINC000056352872 436591983 /nfs/dbraw/zinc/59/19/83/436591983.db2.gz LUYIFFKLXQEXRI-UHFFFAOYSA-N 0 0 325.376 0.674 50 30 ECEARN CCCc1nnc([C@H]2CN(CC(=O)N[C@](C)(C#N)C3CC3)CCO2)[nH]1 ZINC000107056916 436606747 /nfs/dbraw/zinc/60/67/47/436606747.db2.gz HPXPNCWCQRNRBH-CXAGYDPISA-N 0 0 346.435 0.939 50 30 ECEARN Cc1cc(C#N)cnc1C(=O)N1CCC[C@@H](N2CCCS2(=O)=O)C1 ZINC000552076212 302383051 /nfs/dbraw/zinc/38/30/51/302383051.db2.gz WQBUZLYISPYGHX-CQSZACIVSA-N 0 0 348.428 0.902 50 30 ECEARN C=CCN1C[C@H](C(=O)N2CCN(c3nc(C)cc(C)n3)CC2)CC1=O ZINC000065398798 436658352 /nfs/dbraw/zinc/65/83/52/436658352.db2.gz WDBOQJBPICPGJI-OAHLLOKOSA-N 0 0 343.431 0.777 50 30 ECEARN N#Cc1ccc(C(=O)NC2CCN(C(=O)N3CCOCC3)CC2)cn1 ZINC000221413369 436701739 /nfs/dbraw/zinc/70/17/39/436701739.db2.gz FQBMDVPNVCCUQL-UHFFFAOYSA-N 0 0 343.387 0.600 50 30 ECEARN C#CCNC(=O)CNC(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000069570783 436780880 /nfs/dbraw/zinc/78/08/80/436780880.db2.gz 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/nfs/dbraw/zinc/58/27/90/438582790.db2.gz CYEZBBNBYDTFCM-UHFFFAOYSA-N 0 0 343.434 0.048 50 30 ECEARN N#CCc1cccc(C(=O)N2CCCC[C@@H]2CNS(N)(=O)=O)c1 ZINC000521609944 439125577 /nfs/dbraw/zinc/12/55/77/439125577.db2.gz QQALAGRAUHJAEB-CQSZACIVSA-N 0 0 336.417 0.540 50 30 ECEARN CCn1c(N=NCc2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000004095269 523211326 /nfs/dbraw/zinc/21/13/26/523211326.db2.gz ZEPKGTKFVHUOAD-FRKPEAEDSA-N 0 0 344.331 0.300 50 30 ECEARN COc1ccc(C=NNc2nnc(SCC(N)=O)[nH]2)cc1OC ZINC000006246898 523450010 /nfs/dbraw/zinc/45/00/10/523450010.db2.gz HCSLNTGOKWHOOB-GIDUJCDVSA-N 0 0 336.377 0.845 50 30 ECEARN CN(C)Cc1nnc([C@H]2C[C@@H](NC(=O)c3ccc(C#N)nc3)C2)n1C ZINC000244723478 536064189 /nfs/dbraw/zinc/06/41/89/536064189.db2.gz MCJBCYWALUKYRL-XBXGTLAGSA-N 0 0 339.403 0.819 50 30 ECEARN CCOC(=O)C(=CNCCNC=C(C(C)=O)C(=O)OCC)C(C)=O ZINC000216552202 545919311 /nfs/dbraw/zinc/91/93/11/545919311.db2.gz XYGXCOSPICHYQG-FOIMCPNXSA-N 0 0 340.376 0.238 50 30 ECEARN NC(=O)COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1 ZINC000013111260 586260838 /nfs/dbraw/zinc/26/08/38/586260838.db2.gz PULBZWCGFVLGSM-UHFFFAOYSA-N 0 0 333.369 0.863 50 30 ECEARN CCN(C[C@@H](C)C#N)c1ncnc2c1ncn2CC1(CO)COC1 ZINC000888097620 586349886 /nfs/dbraw/zinc/34/98/86/586349886.db2.gz LFFMWRQDUZARCB-LBPRGKRZSA-N 0 0 330.392 0.821 50 30 ECEARN CCn1cc(C#N)c(=O)n(CC(=O)c2ccc3c(c2)OCCO3)c1=O ZINC000010851085 201802543 /nfs/dbraw/zinc/80/25/43/201802543.db2.gz AWDYMLWPFNJBFR-UHFFFAOYSA-N 0 0 341.323 0.556 50 30 ECEARN C=CCN(CC=C)C(=O)CN1CCCC[C@@H]1C(=O)N1CCOCC1 ZINC000066893456 215090965 /nfs/dbraw/zinc/09/09/65/215090965.db2.gz DAXCJTKQDLOJIS-MRXNPFEDSA-N 0 0 335.448 0.900 50 30 ECEARN N#Cc1nc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)ccc1Cl ZINC000075094671 283249634 /nfs/dbraw/zinc/24/96/34/283249634.db2.gz UCJQSXADNCAKKF-LLVKDONJSA-N 0 0 340.836 0.916 50 30 ECEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCCC(=O)N1CCOCC1 ZINC000032786821 202234521 /nfs/dbraw/zinc/23/45/21/202234521.db2.gz OZTNKIIHXQQPKZ-CYBMUJFWSA-N 0 0 331.372 0.691 50 30 ECEARN N#CCN1CCN(C(=O)[C@H]2CN(Cc3ccccc3)CCO2)CC1 ZINC000073099769 202368438 /nfs/dbraw/zinc/36/84/38/202368438.db2.gz UQBJXPVIYPJFDF-QGZVFWFLSA-N 0 0 328.416 0.555 50 30 ECEARN C#CC[C@@H](NS(=O)(=O)c1ccc(F)cc1Br)C(N)=O ZINC000089261458 201370637 /nfs/dbraw/zinc/37/06/37/201370637.db2.gz VSFGPTVOTNMCMQ-SECBINFHSA-N 0 0 349.181 0.744 50 30 ECEARN C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NCC2CC2)C1=O ZINC000058191157 202741211 /nfs/dbraw/zinc/74/12/11/202741211.db2.gz GAVQEPXTOUFVPM-QGZVFWFLSA-N 0 0 326.356 0.851 50 30 ECEARN COC(=O)C[C@@H]1NC(=O)N(CCn2c(C)cc(C)c(C#N)c2=O)C1=O ZINC000013690385 283864880 /nfs/dbraw/zinc/86/48/80/283864880.db2.gz CEIBKCPPGCHFJI-LBPRGKRZSA-N 0 0 346.343 0.025 50 30 ECEARN Cn1ccnc1[C@@H](O)c1cc2n(n1)CCN(c1ccc(C#N)cn1)C2 ZINC000219579649 241397970 /nfs/dbraw/zinc/39/79/70/241397970.db2.gz MTKKTQBIBVPYAW-INIZCTEOSA-N 0 0 335.371 0.985 50 30 ECEARN CCCn1c(N=NCc2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005164590 201641511 /nfs/dbraw/zinc/64/15/11/201641511.db2.gz BGYZJPDHCSCINO-RQZCQDPDSA-N 0 0 342.359 0.985 50 30 ECEARN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)cc1 ZINC000005185228 201642278 /nfs/dbraw/zinc/64/22/78/201642278.db2.gz KSVGCNBLTFOBAR-RQZCQDPDSA-N 0 0 342.359 0.170 50 30 ECEARN CC[C@@H](O)CN1CCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1 ZINC000069897051 203060576 /nfs/dbraw/zinc/06/05/76/203060576.db2.gz NONNNBBJSQTBEX-OAHLLOKOSA-N 0 0 331.420 0.305 50 30 ECEARN C=CCNC(=O)CN1CCN(C(=O)[C@](C)(OC)c2ccccc2)CC1 ZINC000069390947 203072979 /nfs/dbraw/zinc/07/29/79/203072979.db2.gz FJOKZDSEJMFDIH-LJQANCHMSA-N 0 0 345.443 0.995 50 30 ECEARN C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)[C@@H]1COc2ccccc21 ZINC000253630052 244041668 /nfs/dbraw/zinc/04/16/68/244041668.db2.gz HCNNSCYQUMATGK-MFKMUULPSA-N 0 0 326.356 0.932 50 30 ECEARN C[C@@H](C(=O)N1CCN(c2ccc(C#N)cc2F)CC1)S(C)(=O)=O ZINC000071853483 203129576 /nfs/dbraw/zinc/12/95/76/203129576.db2.gz GHIFUMDRYQMJQW-NSHDSACASA-N 0 0 339.392 0.779 50 30 ECEARN CCn1cc(C#N)c(=O)n(CC(=O)N2CCO[C@H]3CCCC[C@H]32)c1=O ZINC000071813637 203117111 /nfs/dbraw/zinc/11/71/11/203117111.db2.gz OXWBLXPLLFREQV-KGLIPLIRSA-N 0 0 346.387 0.072 50 30 ECEARN C#CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000018837843 211995603 /nfs/dbraw/zinc/99/56/03/211995603.db2.gz XYAJDKDQFZWBKT-UHFFFAOYSA-N 0 0 342.804 0.724 50 30 ECEARN C#CC[C@H](NC(=O)c1cn(-c2cccc(Cl)c2F)nn1)C(N)=O ZINC000095988961 218495473 /nfs/dbraw/zinc/49/54/73/218495473.db2.gz XPDPIUXDLLZYCZ-VIFPVBQESA-N 0 0 335.726 0.667 50 30 ECEARN CO[C@@H]1COC[C@H]1n1cc(CNC(=O)N2C[C@H](C)OC[C@@H]2C)nn1 ZINC000329574731 254611524 /nfs/dbraw/zinc/61/15/24/254611524.db2.gz AVCKLIQMBVIDDM-CDGCEXEKSA-N 0 0 339.396 0.388 50 30 ECEARN N#Cc1ccc(N2CCC[C@@H](n3cc(C(=O)NCCO)nn3)C2)nc1 ZINC000067694560 132812903 /nfs/dbraw/zinc/81/29/03/132812903.db2.gz JJKYNMHLXCZKJP-CYBMUJFWSA-N 0 0 341.375 0.108 50 30 ECEARN N#Cc1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1 ZINC000006862263 135677947 /nfs/dbraw/zinc/67/79/47/135677947.db2.gz 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0.863 50 30 ECEARN CCN1CCN(Cc2ccc(C#CCO)cc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077419369 436236928 /nfs/dbraw/zinc/23/69/28/436236928.db2.gz VACNGQNYPNJEMN-MSOLQXFVSA-N 0 0 348.468 0.334 50 30 ECEARN CC(=O)N[C@@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)C(C)C ZINC000029207643 436198707 /nfs/dbraw/zinc/19/87/07/436198707.db2.gz MURAWDVOQFNRKN-MRXNPFEDSA-N 0 0 329.404 0.763 50 30 ECEARN CCOC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C ZINC000034382968 436254009 /nfs/dbraw/zinc/25/40/09/436254009.db2.gz AAQOBEFZZVDXLL-ZJUUUORDSA-N 0 0 337.394 0.904 50 30 ECEARN N#CC1(NC(=O)CN2CCO[C@@H](CNc3cccnn3)C2)CCCC1 ZINC000078894086 436282167 /nfs/dbraw/zinc/28/21/67/436282167.db2.gz AOSTUNWQXBXCTA-AWEZNQCLSA-N 0 0 344.419 0.542 50 30 ECEARN C[C@@H](NC(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1nncn1C ZINC000046962244 436404831 /nfs/dbraw/zinc/40/48/31/436404831.db2.gz IMYSDWBSCBUPCF-GFCCVEGCSA-N 0 0 340.391 0.675 50 30 ECEARN CCC#CCN1C[C@@H](NC(=O)c2ccnn2C)C[C@H]1C(=O)NCC ZINC000096133420 436515167 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N#Cc1cn(C2CC2)c(=O)n(Cc2noc(-c3ccco3)n2)c1=O ZINC000042156831 436298838 /nfs/dbraw/zinc/29/88/38/436298838.db2.gz RXKUWANEYWOIKG-UHFFFAOYSA-N 0 0 325.284 0.908 50 30 ECEARN CCCN(CCC)S(=O)(=O)NCCNC(=O)C1N=CC=CC1=O ZINC000104016270 436555725 /nfs/dbraw/zinc/55/57/25/436555725.db2.gz LXYTWQSMXVXBBA-BUHFOSPRSA-N 0 0 344.437 0.469 50 30 ECEARN N#CC(C(=O)N1CCS(=O)(=O)CC1)=C(O)C=Cc1ccccc1 ZINC000104133332 436557545 /nfs/dbraw/zinc/55/75/45/436557545.db2.gz SXWRQHDVENKLHB-AFNCTOJWSA-N 0 0 332.381 0.666 50 30 ECEARN C=CCN1C(=O)C(=O)N(CC(=O)NCC#Cc2ccccc2)C1=O ZINC000058331811 436623962 /nfs/dbraw/zinc/62/39/62/436623962.db2.gz DJXSPQFOTYOBPQ-UHFFFAOYSA-N 0 0 325.324 0.131 50 30 ECEARN CCCc1nnc([C@H]2CN([C@H](C)C(=O)N(C)CCC#N)CCO2)[nH]1 ZINC000107141195 436608483 /nfs/dbraw/zinc/60/84/83/436608483.db2.gz PWMBLTHBUFBVLH-CHWSQXEVSA-N 0 0 334.424 0.891 50 30 ECEARN COc1ccc(OC)c([C@@H](O)Cn2c(=O)c(C#N)cn(C)c2=O)c1 ZINC000058105331 436620416 /nfs/dbraw/zinc/62/04/16/436620416.db2.gz 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CN1C[C@H](C(=O)NCC#CCOc2ccc3c(c2)OCO3)CC1=O ZINC000090730918 524019609 /nfs/dbraw/zinc/01/96/09/524019609.db2.gz YORIOKFWNXFYTK-GFCCVEGCSA-N 0 0 330.340 0.392 50 30 ECEARN Cc1cc(CN2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)CC2)on1 ZINC000022253404 524693942 /nfs/dbraw/zinc/69/39/42/524693942.db2.gz WGHBWDOXUFCBML-KRWDZBQOSA-N 0 0 331.420 0.909 50 30 ECEARN CNC(=O)[C@@H]1CC(=O)N(C2CN(c3ncc(C#N)cc3Cl)C2)C1 ZINC000685941455 549728071 /nfs/dbraw/zinc/72/80/71/549728071.db2.gz XECSREZNJRUIQX-SNVBAGLBSA-N 0 0 333.779 0.390 50 30 ECEARN COCc1cc(=O)[nH]c(N2CC[C@@H](Nc3cc(C#N)ncn3)C2)n1 ZINC000952995584 612140851 /nfs/dbraw/zinc/14/08/51/612140851.db2.gz QISIPRZAPBKPON-SNVBAGLBSA-N 0 0 327.348 0.681 50 30 ECEARN CC(C)CN1C[C@@H](C(=O)NCCNc2ncccc2C#N)CC1=O ZINC000053219027 214170247 /nfs/dbraw/zinc/17/02/47/214170247.db2.gz CFKUUTCXILYSLS-AWEZNQCLSA-N 0 0 329.404 0.986 50 30 ECEARN N#Cc1cccnc1N1CCCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000055742610 214340263 /nfs/dbraw/zinc/34/02/63/214340263.db2.gz 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C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1 ZINC000009338633 211070808 /nfs/dbraw/zinc/07/08/08/211070808.db2.gz ISPGEPFKANRLGC-UHFFFAOYSA-N 0 0 331.353 0.951 50 30 ECEARN C#CC[C@H](NC(=O)[C@H]1COc2ccc(Br)cc21)C(N)=O ZINC000095443594 218388262 /nfs/dbraw/zinc/38/82/62/218388262.db2.gz YIINGHTWYBDION-QWRGUYRKSA-N 0 0 337.173 0.919 50 30 ECEARN C=CCNc1nnc(SCC(=O)N2CCC(C(N)=O)CC2)s1 ZINC000004975187 210344467 /nfs/dbraw/zinc/34/44/67/210344467.db2.gz CBEQQPJAZXFJCM-UHFFFAOYSA-N 0 0 341.462 0.952 50 30 ECEARN C=CCNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012343783 254484126 /nfs/dbraw/zinc/48/41/26/254484126.db2.gz GLIGBAHTQKYJQX-UHFFFAOYSA-N 0 0 338.429 0.942 50 30 ECEARN C#CCNS(=O)(=O)c1cccc(-c2nc(Cn3cccn3)no2)c1 ZINC000072283445 254484869 /nfs/dbraw/zinc/48/48/69/254484869.db2.gz YETXRPNRWKGUAB-UHFFFAOYSA-N 0 0 343.368 0.893 50 30 ECEARN CC(C)(C)N1C[C@H](CNC(=O)N2CCn3nc(C#N)cc3C2)CC1=O ZINC000426431747 254787016 /nfs/dbraw/zinc/78/70/16/254787016.db2.gz FUKCPKMSOBBXRW-LBPRGKRZSA-N 0 0 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C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCc3ccccc32)C1=O ZINC000058232474 436621434 /nfs/dbraw/zinc/62/14/34/436621434.db2.gz SDQBWGHGMXLROU-CYBMUJFWSA-N 0 0 327.340 0.767 50 30 ECEARN CNS(=O)(=O)c1cccc(S(=O)(=O)N(C)C[C@@H](C)C#N)c1 ZINC000064596098 436649598 /nfs/dbraw/zinc/64/95/98/436649598.db2.gz MQJIVIGNACNTKB-JTQLQIEISA-N 0 0 331.419 0.375 50 30 ECEARN N#Cc1ccccc1S(=O)(=O)N1CCC(N2C(=O)COC2=O)CC1 ZINC000245026605 436760466 /nfs/dbraw/zinc/76/04/66/436760466.db2.gz NCULVUWWHGUZCN-UHFFFAOYSA-N 0 0 349.368 0.690 50 30 ECEARN C=CCN1CC[C@H](N(C)S(=O)(=O)c2cn(CC(C)C)cn2)C1=O ZINC000281415458 436968309 /nfs/dbraw/zinc/96/83/09/436968309.db2.gz FOQBLVBULWGNOI-ZDUSSCGKSA-N 0 0 340.449 0.947 50 30 ECEARN CC(C)NS(=O)(=O)N1CCN(c2ncc(C#N)cc2Cl)CC1 ZINC000285552697 437079637 /nfs/dbraw/zinc/07/96/37/437079637.db2.gz IQXBWTZKTCBWBY-UHFFFAOYSA-N 0 0 343.840 0.971 50 30 ECEARN COC[C@@H]1C[C@H](OC)CN1C(=O)NC[C@@H]1CCCCS1(=O)=O ZINC000328991040 437298665 /nfs/dbraw/zinc/29/86/65/437298665.db2.gz 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C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@@H](C)CO)cc1 ZINC000057861276 214459242 /nfs/dbraw/zinc/45/92/42/214459242.db2.gz OLQSPMCSSLNULM-NSHDSACASA-N 0 0 327.406 0.995 50 30 ECEARN N#Cc1ccsc1NC(=O)CCN1CCO[C@@H](Cn2cncn2)C1 ZINC000070011466 215660994 /nfs/dbraw/zinc/66/09/94/215660994.db2.gz KVQDQQYOVMEXIJ-CYBMUJFWSA-N 0 0 346.416 0.941 50 30 ECEARN N#CC1(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)CCCC1 ZINC000034886430 212993695 /nfs/dbraw/zinc/99/36/95/212993695.db2.gz PXQDHFHJSPVQOP-UHFFFAOYSA-N 0 0 330.388 0.990 50 30 ECEARN CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccsc2)c1=O ZINC000022284745 212287587 /nfs/dbraw/zinc/28/75/87/212287587.db2.gz BBFOFNTWYDYNHI-UHFFFAOYSA-N 0 0 332.385 0.622 50 30 ECEARN C#CCNC(=O)CN1CCCN(C(=O)c2cccc(COC)c2)CC1 ZINC000079049210 217181962 /nfs/dbraw/zinc/18/19/62/217181962.db2.gz YGBYEULVWQTCAP-UHFFFAOYSA-N 0 0 343.427 0.730 50 30 ECEARN N#Cc1ccc(C(=O)N2CSC[C@H]2C(=O)N2CCOCC2)nc1 ZINC000095393175 218325173 /nfs/dbraw/zinc/32/51/73/218325173.db2.gz SGRKYYFYOUFAMB-ZDUSSCGKSA-N 0 0 332.385 0.327 50 30 ECEARN CC(=O)N1CCC(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000004863681 210305421 /nfs/dbraw/zinc/30/54/21/210305421.db2.gz BNUSEXGFSLACQH-UHFFFAOYSA-N 0 0 340.361 0.871 50 30 ECEARN Cn1c(N=NCc2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004812744 210285214 /nfs/dbraw/zinc/28/52/14/210285214.db2.gz BQYVWMWDTSASQX-LZYBPNLTSA-N 0 0 328.332 0.122 50 30 ECEARN C#CCN(CC#C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1OC ZINC000225779885 533118921 /nfs/dbraw/zinc/11/89/21/533118921.db2.gz VAPDHJHNXALYNP-UHFFFAOYSA-N 0 0 341.410 0.356 50 30 ECEARN CS(=O)(=O)N1CCn2nc(CNc3ncccc3C#N)cc2C1 ZINC000299783661 258091958 /nfs/dbraw/zinc/09/19/58/258091958.db2.gz WGFBWKONQCHMCF-UHFFFAOYSA-N 0 0 332.389 0.537 50 30 ECEARN N#Cc1cccnc1N1CCC(NC(=O)CN2CCOC2=O)CC1 ZINC000299760786 258077689 /nfs/dbraw/zinc/07/76/89/258077689.db2.gz RGKUBTRHGNYSSE-UHFFFAOYSA-N 0 0 329.360 0.490 50 30 ECEARN CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 ZINC000002137072 435965478 /nfs/dbraw/zinc/96/54/78/435965478.db2.gz 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521632447 /nfs/dbraw/zinc/63/24/47/521632447.db2.gz GILXULGHSOQOGL-RQZCQDPDSA-N 0 0 327.348 0.674 50 30 ECEARN C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@@H](Cn2cncn2)C1 ZINC000229552168 526021239 /nfs/dbraw/zinc/02/12/39/526021239.db2.gz SIOSCKKAMKXWEN-HUUCEWRRSA-N 0 0 346.435 0.710 50 30 ECEARN O=C(CCCc1nnc2ccc(Cl)nn21)ON1C(=O)CCC1=O ZINC000334160453 526468865 /nfs/dbraw/zinc/46/88/65/526468865.db2.gz FBGVDRNITGJWFV-UHFFFAOYSA-N 0 0 337.723 0.708 50 30 ECEARN CN(C)C(=O)[C@@H]1CC(=O)N(C2CN(c3nccc(C#N)c3Cl)C2)C1 ZINC000685941087 549727811 /nfs/dbraw/zinc/72/78/11/549727811.db2.gz QMXONYLSLVDXFI-LLVKDONJSA-N 0 0 347.806 0.732 50 30 ECEARN N#CCN1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 ZINC000892259025 586239551 /nfs/dbraw/zinc/23/95/51/586239551.db2.gz OTRAOJATNZHQTO-UHFFFAOYSA-N 0 0 334.387 0.915 50 30 ECEARN Cn1c(NCCN2CCc3sccc3C2)c(C#N)c(=O)n(C)c1=O ZINC000053580072 214188593 /nfs/dbraw/zinc/18/85/93/214188593.db2.gz GAQLHCJUFXNOKB-UHFFFAOYSA-N 0 0 345.428 0.487 50 30 ECEARN C=CCN(C)S(=O)(=O)c1ccc(NCC(=O)NC(N)=O)cc1 ZINC000055863883 214345285 /nfs/dbraw/zinc/34/52/85/214345285.db2.gz FNACFTYOUVGUKY-UHFFFAOYSA-N 0 0 326.378 0.100 50 30 ECEARN Cn1c(NCc2ccc(N3CCCC3)nc2)c(C#N)c(=O)n(C)c1=O ZINC000044908363 213669578 /nfs/dbraw/zinc/66/95/78/213669578.db2.gz WERWRQBXNOBGDM-UHFFFAOYSA-N 0 0 340.387 0.563 50 30 ECEARN C=CCNC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O ZINC000002961856 209946632 /nfs/dbraw/zinc/94/66/32/209946632.db2.gz IZYPGJZNBZGQHJ-UHFFFAOYSA-N 0 0 328.390 0.772 50 30 ECEARN C=C(C)COc1ccccc1C(=O)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1 ZINC000067805239 215218389 /nfs/dbraw/zinc/21/83/89/215218389.db2.gz AVLHEEDYCRTJSC-JSGCOSHPSA-N 0 0 343.383 0.471 50 30 ECEARN C[NH+]1CCN(Cc2ccc(Cn3cc(C#N)c(=O)[n-]c3=O)cc2)CC1 ZINC000069161913 215367381 /nfs/dbraw/zinc/36/73/81/215367381.db2.gz IQPGWMLZRFGQTJ-UHFFFAOYSA-N 0 0 339.399 0.616 50 30 ECEARN Cn1cc(N2CC[C@H](NS(=O)(=O)c3ccc(F)c(C#N)c3)C2)cn1 ZINC000071910788 215955183 /nfs/dbraw/zinc/95/51/83/215955183.db2.gz 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C=CCNC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O ZINC000002962413 435972034 /nfs/dbraw/zinc/97/20/34/435972034.db2.gz VSSFNBNMVGXUOP-UHFFFAOYSA-N 0 0 328.390 0.772 50 30 ECEARN CC(C)C[C@H](C#N)NC(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1 ZINC000069898653 435974956 /nfs/dbraw/zinc/97/49/56/435974956.db2.gz CDPSWBRPKUWIOP-HUUCEWRRSA-N 0 0 336.436 0.222 50 30 ECEARN Cn1c(NCCc2n[nH]c(=S)n2C2CC2)c(C#N)c(=O)n(C)c1=O ZINC000069617687 435951047 /nfs/dbraw/zinc/95/10/47/435951047.db2.gz LXAALQFVWHEXNP-UHFFFAOYSA-N 0 0 347.404 0.199 50 30 ECEARN C#CCNC(=O)CNC(=O)N[C@H](C)c1ccc(N2CCCC2=O)cc1 ZINC000069594682 435951246 /nfs/dbraw/zinc/95/12/46/435951246.db2.gz CNVYETZFFDSRQJ-CYBMUJFWSA-N 0 0 342.399 0.923 50 30 ECEARN C=CCn1c(SCC(=O)OCC)nc2c1c(=O)n(C)c(=O)n2C ZINC000000287492 435953380 /nfs/dbraw/zinc/95/33/80/435953380.db2.gz SLKJJCCGSAJKJH-UHFFFAOYSA-N 0 0 338.389 0.275 50 30 ECEARN C=C(C)Cn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000000266828 435953537 /nfs/dbraw/zinc/95/35/37/435953537.db2.gz 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C=CCNC(=O)CN1C[C@@H](CC)N(CC(=O)NCC=C)C[C@H]1CC ZINC000072293953 436043856 /nfs/dbraw/zinc/04/38/56/436043856.db2.gz AHXRZNRHRGFSSU-HZPDHXFCSA-N 0 0 336.480 0.766 50 30 ECEARN Cn1c(NCc2cnn(-c3ccccc3)c2)c(C#N)c(=O)n(C)c1=O ZINC000012775646 436053439 /nfs/dbraw/zinc/05/34/39/436053439.db2.gz MCDKQSGXLWNISF-UHFFFAOYSA-N 0 0 336.355 0.753 50 30 ECEARN CS(=O)(=O)NCCc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 ZINC000012986472 436059847 /nfs/dbraw/zinc/05/98/47/436059847.db2.gz LNMMWFAMNLQVFN-UHFFFAOYSA-N 0 0 333.373 0.124 50 30 ECEARN N#Cc1c2n(c(=O)n(C[C@H](O)COCc3ccccc3)c1=O)CCC2 ZINC000025236852 436148373 /nfs/dbraw/zinc/14/83/73/436148373.db2.gz LNQHABZMIAUZMR-AWEZNQCLSA-N 0 0 341.367 0.406 50 30 ECEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCn2ncnc21 ZINC000075123537 436153867 /nfs/dbraw/zinc/15/38/67/436153867.db2.gz OWLPYOVBBIASRL-UHFFFAOYSA-N 0 0 326.360 0.824 50 30 ECEARN C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCC[C@@H]2O)cc1 ZINC000076060544 436188737 /nfs/dbraw/zinc/18/87/37/436188737.db2.gz 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C#CCN(CC#C)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)NC)c1 ZINC000072304669 436041359 /nfs/dbraw/zinc/04/13/59/436041359.db2.gz MGFDDUDLDQKQME-CSKARUKUSA-N 0 0 346.408 0.712 50 30 ECEARN C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc2c(c1)OCO2 ZINC000014094452 436068178 /nfs/dbraw/zinc/06/81/78/436068178.db2.gz DPZJYIHGWJRXHS-VIFPVBQESA-N 0 0 328.328 0.857 50 30 ECEARN C[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CCO1 ZINC000024840645 436139492 /nfs/dbraw/zinc/13/94/92/436139492.db2.gz YRJMHYCATQSTHG-GFCCVEGCSA-N 0 0 337.401 0.739 50 30 ECEARN N#CCN1CCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1 ZINC000075126540 436151811 /nfs/dbraw/zinc/15/18/11/436151811.db2.gz FKLNNESRZOZIDD-UHFFFAOYSA-N 0 0 327.340 0.840 50 30 ECEARN O=S(=O)(NCC#CCN1CCOCC1)c1cccc2cccnc21 ZINC000075164943 436156798 /nfs/dbraw/zinc/15/67/98/436156798.db2.gz JYXKOBBALKULIK-UHFFFAOYSA-N 0 0 345.424 0.849 50 30 ECEARN C[C@@H](C(=O)N1CCOCC1)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000029444922 436202103 /nfs/dbraw/zinc/20/21/03/436202103.db2.gz 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ECEARN C#CCOc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC ZINC000004723735 210260170 /nfs/dbraw/zinc/26/01/70/210260170.db2.gz JYIRBIRGMIAISZ-DHZHZOJOSA-N 0 0 330.365 0.964 50 30 ECEARN C#CCNC(=O)N1CCN(C(=O)c2ccc(OC)cc2OC)CC1 ZINC000056798216 214388749 /nfs/dbraw/zinc/38/87/49/214388749.db2.gz WXFSHBUQPHVVPB-UHFFFAOYSA-N 0 0 331.372 0.804 50 30 ECEARN N#Cc1ccc(S(=O)(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000058457636 214591078 /nfs/dbraw/zinc/59/10/78/214591078.db2.gz KHHXSJMYWWHPHA-ZDUSSCGKSA-N 0 0 340.426 0.898 50 30 ECEARN C=CCn1c(=O)c2c(nc(NN)n2Cc2ccccc2)n(C)c1=O ZINC000004370928 210181955 /nfs/dbraw/zinc/18/19/55/210181955.db2.gz IZLKCQMNOZXDHW-UHFFFAOYSA-N 0 0 326.360 0.417 50 30 ECEARN N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc[nH]2)c1 ZINC000003427981 210037367 /nfs/dbraw/zinc/03/73/67/210037367.db2.gz UWYYLETVVUMXDE-UHFFFAOYSA-N 0 0 347.352 0.591 50 30 ECEARN Cn1c2c(nc(Br)n2CCCC#N)c(=O)n(C)c1=O ZINC000040497235 213321525 /nfs/dbraw/zinc/32/15/25/213321525.db2.gz OMPWLHZNVCBZON-UHFFFAOYSA-N 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C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)NCCC#N)c2)CCO1 ZINC000013010438 436058746 /nfs/dbraw/zinc/05/87/46/436058746.db2.gz IUJNMMZIKLUOAY-GFCCVEGCSA-N 0 0 337.401 0.739 50 30 ECEARN N#Cc1ccc(N2CCC(C(=O)N3CCN(CCO)CC3)CC2)nc1 ZINC000075572208 436167195 /nfs/dbraw/zinc/16/71/95/436167195.db2.gz JGAQVZVAKYQNTO-UHFFFAOYSA-N 0 0 343.431 0.306 50 30 ECEARN N#Cc1cc(CN2CC[C@@H](NC(=O)c3cccnc3)[C@H](O)C2)c[nH]1 ZINC000077537923 436242158 /nfs/dbraw/zinc/24/21/58/436242158.db2.gz KZRPRPQZQLDWLB-HZPDHXFCSA-N 0 0 325.372 0.647 50 30 ECEARN C=CCNC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000035307892 436255714 /nfs/dbraw/zinc/25/57/14/436255714.db2.gz IQZGYUKHTIMLEP-UHFFFAOYSA-N 0 0 329.447 0.357 50 30 ECEARN C=CCNC(=O)CN1CCN([C@@H](CC)C(=O)Nc2cc(C)on2)CC1 ZINC000036626394 436258274 /nfs/dbraw/zinc/25/82/74/436258274.db2.gz YVHBULGXLJQRHI-AWEZNQCLSA-N 0 0 349.435 0.620 50 30 ECEARN Cc1cc(NC(=O)CN2CCN(c3cc(C#N)ccn3)CC2)n(C)n1 ZINC000043999515 436337470 /nfs/dbraw/zinc/33/74/70/436337470.db2.gz 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329.312 0.355 50 30 ECEARN C=CCNC(=O)CN1CCOC[C@H]1c1noc(-c2cnn(C)c2)n1 ZINC000253425789 436846356 /nfs/dbraw/zinc/84/63/56/436846356.db2.gz PKRWZXXQBFDBCU-LBPRGKRZSA-N 0 0 332.364 0.146 50 30 ECEARN Cn1c(=O)c(C#N)c(N2C[C@H](O)C[C@H]2C2CCCCC2)n(C)c1=O ZINC000252475295 436832564 /nfs/dbraw/zinc/83/25/64/436832564.db2.gz XQXCBMUHWVJYAT-OCCSQVGLSA-N 0 0 332.404 0.476 50 30 ECEARN Cn1ccnc(NC[C@@H]2CN(Cc3ccccc3C#N)CCO2)c1=O ZINC000328590452 437237981 /nfs/dbraw/zinc/23/79/81/437237981.db2.gz YWGJJMVRUPMPEL-MRXNPFEDSA-N 0 0 339.399 0.965 50 30 ECEARN NS(=O)(=O)C[C@@H]1CCCN1C(=O)NC[C@@H]1CCCn2ccnc21 ZINC000328644512 437247598 /nfs/dbraw/zinc/24/75/98/437247598.db2.gz GROSYTPXSXNNCD-RYUDHWBXSA-N 0 0 341.437 0.427 50 30 ECEARN O=C(NCCc1cnccn1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000329400141 437364333 /nfs/dbraw/zinc/36/43/33/437364333.db2.gz VSYFWYHCULEQPI-CQSZACIVSA-N 0 0 333.392 0.256 50 30 ECEARN CCNS(=O)(=O)[C@@H]1CCN(C(=O)NCC[C@H]2CCCCO2)C1 ZINC000329499500 437377084 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C[C@@H](CNS(=O)(=O)c1ccc(F)c(C#N)c1)CN1CCOCC1 ZINC000160407214 534073890 /nfs/dbraw/zinc/07/38/90/534073890.db2.gz PYIAOUPUWFSIMF-LBPRGKRZSA-N 0 0 341.408 0.944 50 30 ECEARN C[C@@](C#N)(NC(=O)COC(=O)Cn1c2ccccc2oc1=O)C1CC1 ZINC000004884346 525740315 /nfs/dbraw/zinc/74/03/15/525740315.db2.gz XJGJZWPAGQBRFM-KRWDZBQOSA-N 0 0 343.339 0.946 50 30 ECEARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)ON1C(=O)CCC1=O ZINC000097957226 219064760 /nfs/dbraw/zinc/06/47/60/219064760.db2.gz LNNGKBDRUFIOLV-UHFFFAOYSA-N 0 0 347.279 0.662 50 30 ECEARN N#CCCN1CCN([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 ZINC000100142820 219092125 /nfs/dbraw/zinc/09/21/25/219092125.db2.gz POEKCLAMKHNGAQ-HNNXBMFYSA-N 0 0 330.363 0.989 50 30 ECEARN C[C@H]1CS(=O)(=O)C[C@@H]1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000003153974 209971470 /nfs/dbraw/zinc/97/14/70/209971470.db2.gz RCYBIJRNTOMYCJ-KWQFWETISA-N 0 0 335.359 0.733 50 30 ECEARN O=[N+]([O-])c1cccc(/C=N/NC(=S)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000002900367 209939088 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Cn1cc(C(=O)NCC2CCN(c3nccnc3C#N)CC2)nn1 ZINC000206604390 241045939 /nfs/dbraw/zinc/04/59/39/241045939.db2.gz SBJDURBHMUDMGW-UHFFFAOYSA-N 0 0 326.364 0.123 50 30 ECEARN N#Cc1c2c(sc1NC(=O)C(=O)NCCN1CCOCC1)CCC2 ZINC000020588767 212149560 /nfs/dbraw/zinc/14/95/60/212149560.db2.gz KVLNTAHVWMCFMG-UHFFFAOYSA-N 0 0 348.428 0.495 50 30 ECEARN CN(C[C@H]1COc2ccccc2O1)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000012806811 211462089 /nfs/dbraw/zinc/46/20/89/211462089.db2.gz KZNXNNBCNPARPJ-NSHDSACASA-N 0 0 342.355 0.232 50 30 ECEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000012538515 211402423 /nfs/dbraw/zinc/40/24/23/211402423.db2.gz KNQOEDQUUHHFAB-UHFFFAOYSA-N 0 0 337.343 0.463 50 30 ECEARN CN1/C(=N/C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009419207 211081412 /nfs/dbraw/zinc/08/14/12/211081412.db2.gz JHSVQHYZRDAYIE-LFPJIICWSA-N 0 0 340.426 0.792 50 30 ECEARN C=CCNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C ZINC000004942127 210333188 /nfs/dbraw/zinc/33/31/88/210333188.db2.gz 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CSCC[C@H](O)C(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1 ZINC000082096931 436361231 /nfs/dbraw/zinc/36/12/31/436361231.db2.gz HURRNFUOVMBPGN-AWEZNQCLSA-N 0 0 333.413 0.847 50 30 ECEARN CCn1cc(C#N)c(=O)n(Cc2csc(-c3cnn(C)c3)n2)c1=O ZINC000044978259 436358956 /nfs/dbraw/zinc/35/89/56/436358956.db2.gz FEZBWWZKBLKKHA-UHFFFAOYSA-N 0 0 342.384 0.807 50 30 ECEARN COCCN1CCC[C@@]2(CCN(C(=O)C3(C#N)CCOCC3)C2)C1=O ZINC000092045916 436467652 /nfs/dbraw/zinc/46/76/52/436467652.db2.gz MEJRCPUGKSWPPA-SFHVURJKSA-N 0 0 349.431 0.794 50 30 ECEARN CC(C)C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCO ZINC000089856459 436416750 /nfs/dbraw/zinc/41/67/50/436416750.db2.gz BNGUORYQZPPNPR-AWEZNQCLSA-N 0 0 339.417 0.360 50 30 ECEARN C#CCN(CC#C)C(=O)c1ccc(S(=O)(=O)N(C)CCO)cc1 ZINC000225564602 436711303 /nfs/dbraw/zinc/71/13/03/436711303.db2.gz CKZKYJDPBBPHSS-UHFFFAOYSA-N 0 0 334.397 0.008 50 30 ECEARN Cc1cc(C)n(C[C@H]2CN(CC(=O)N(C)C(C)(C)C#N)CCO2)n1 ZINC000069373865 436769118 /nfs/dbraw/zinc/76/91/18/436769118.db2.gz 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C[C@@H](CC#N)NS(=O)(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000583651256 439495464 /nfs/dbraw/zinc/49/54/64/439495464.db2.gz JOGOADDVNDFCSI-RYUDHWBXSA-N 0 0 347.437 0.844 50 30 ECEARN Cc1c(C#N)c(=O)n(CC(=O)N2CCC[C@H]3CCCC[C@H]32)c(=O)n1C ZINC000585133026 439633741 /nfs/dbraw/zinc/63/37/41/439633741.db2.gz NYJZCPNSGLBCFA-UKRRQHHQSA-N 0 0 344.415 0.908 50 30 ECEARN C#CCN(Cc1ccc(F)cc1)C(=O)CN1CCS(=O)(=O)CC1 ZINC000058342124 518260743 /nfs/dbraw/zinc/26/07/43/518260743.db2.gz GOFITDAGAMXQCS-UHFFFAOYSA-N 0 0 338.404 0.518 50 30 ECEARN C=CCn1c(N=NCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004225847 519195902 /nfs/dbraw/zinc/19/59/02/519195902.db2.gz HBYVIQQBIDKQLK-VCHYOVAHSA-N 0 0 339.359 0.461 50 30 ECEARN CN(C)c1nc(CNC(=O)c2cccc(C#N)c2)nc(N(C)C)n1 ZINC000575603743 546281897 /nfs/dbraw/zinc/28/18/97/546281897.db2.gz JONNRDCLUBOHES-UHFFFAOYSA-N 0 0 325.376 0.805 50 30 ECEARN N#Cc1cccnc1NCCNC(=O)[C@@H]1CC(=O)N(CC2CC2)C1 ZINC000053219068 214170138 /nfs/dbraw/zinc/17/01/38/214170138.db2.gz 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N#Cc1ccc(CCC(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1 ZINC000021475287 212226768 /nfs/dbraw/zinc/22/67/68/212226768.db2.gz QJCCHJDAORGSNJ-UHFFFAOYSA-N 0 0 326.356 0.691 50 30 ECEARN COc1ccc(CCNC(=O)C(=O)Nc2n[nH]cc2C#N)cc1OC ZINC000012323809 211347862 /nfs/dbraw/zinc/34/78/62/211347862.db2.gz JTWHLXBKFAGVQX-UHFFFAOYSA-N 0 0 343.343 0.596 50 30 ECEARN CN1O[C@@H](Cn2cc(C#N)c(=O)n(C)c2=O)C[C@H]1c1ccccc1 ZINC000008857079 211011883 /nfs/dbraw/zinc/01/18/83/211011883.db2.gz WDQCSKQKXTWPGJ-CABCVRRESA-N 0 0 326.356 0.796 50 30 ECEARN N=C(NOC(=O)c1ccc(Br)cc1)c1nonc1N ZINC000005008653 210360586 /nfs/dbraw/zinc/36/05/86/210360586.db2.gz QMDITXXJOWCHKI-UHFFFAOYSA-N 0 0 326.110 0.892 50 30 ECEARN O=[N+]([O-])c1cccc(/C=N/NC(=S)N[C@H]2CCS(=O)(=O)C2)c1 ZINC000004997255 210354316 /nfs/dbraw/zinc/35/43/16/210354316.db2.gz JFBTYDXZKSCGJC-JLATVTFTSA-N 0 0 342.402 0.580 50 30 ECEARN CC#CCCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 ZINC000097378316 219020306 /nfs/dbraw/zinc/02/03/06/219020306.db2.gz 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C[C@H]1CCCC[C@H]1NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O ZINC000031456552 436229640 /nfs/dbraw/zinc/22/96/40/436229640.db2.gz ROTBGDXVQJVZPB-SMDDNHRTSA-N 0 0 330.388 0.911 50 30 ECEARN Cn1c(NCc2ccc(-n3cccn3)cc2)c(C#N)c(=O)n(C)c1=O ZINC000044936447 436353548 /nfs/dbraw/zinc/35/35/48/436353548.db2.gz VEHASMGPPPHRJY-UHFFFAOYSA-N 0 0 336.355 0.753 50 30 ECEARN CC(=O)N1CCC[C@H](C(=O)N2CCN(c3cc(C#N)ccn3)CC2)C1 ZINC000043483116 436332042 /nfs/dbraw/zinc/33/20/42/436332042.db2.gz NBORAHUREUGKDC-INIZCTEOSA-N 0 0 341.415 0.860 50 30 ECEARN N#Cc1ccccc1N1CCN(C(=O)CCCn2cncn2)CC1=O ZINC000082096368 436361174 /nfs/dbraw/zinc/36/11/74/436361174.db2.gz DQOBZNVONUIWHL-UHFFFAOYSA-N 0 0 338.371 0.805 50 30 ECEARN N#Cc1ccc(NC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cn1 ZINC000095517358 436497369 /nfs/dbraw/zinc/49/73/69/436497369.db2.gz OTURJENKKACXMM-AWEZNQCLSA-N 0 0 349.416 0.290 50 30 ECEARN C=CC[C@H](CO)CNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1 ZINC000095986125 436502878 /nfs/dbraw/zinc/50/28/78/436502878.db2.gz 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CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(N(C)C)cc2)c1=O ZINC000012549634 436050700 /nfs/dbraw/zinc/05/07/00/436050700.db2.gz MMWKIOGSCXZEGA-UHFFFAOYSA-N 0 0 341.371 0.606 50 30 ECEARN Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1[C@@H]1CCS(=O)(=O)C1 ZINC000012887975 436057767 /nfs/dbraw/zinc/05/77/67/436057767.db2.gz XLZSWBWFHPLRBC-GFCCVEGCSA-N 0 0 347.400 0.811 50 30 ECEARN Cn1c(=O)c(C#N)c(N2CCO[C@H](c3ccc(F)cc3)C2)n(C)c1=O ZINC000029528206 436203020 /nfs/dbraw/zinc/20/30/20/436203020.db2.gz CIGSBHXPCPUNLG-AWEZNQCLSA-N 0 0 344.346 0.673 50 30 ECEARN Cn1c(NCCc2ccc3c(c2)OCCO3)c(C#N)c(=O)n(C)c1=O ZINC000030620273 436219544 /nfs/dbraw/zinc/21/95/44/436219544.db2.gz FBJPVOHPPCERCP-UHFFFAOYSA-N 0 0 342.355 0.381 50 30 ECEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)NCCC(=O)N1CCOCC1 ZINC000032786824 436246193 /nfs/dbraw/zinc/24/61/93/436246193.db2.gz OZTNKIIHXQQPKZ-ZDUSSCGKSA-N 0 0 331.372 0.691 50 30 ECEARN C[C@@](C#N)(NC(=O)CN1CCO[C@H](CNc2cccnn2)C1)C1CC1 ZINC000078893502 436282396 /nfs/dbraw/zinc/28/23/96/436282396.db2.gz 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ZINC000065434827 436661745 /nfs/dbraw/zinc/66/17/45/436661745.db2.gz PGEYTZFTRZLJKK-UHFFFAOYSA-N 0 0 338.419 0.944 50 30 ECEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)Cn1cncn1 ZINC000065535287 436667337 /nfs/dbraw/zinc/66/73/37/436667337.db2.gz LPSCUBDFTZJLBP-JTQLQIEISA-N 0 0 328.376 0.592 50 30 ECEARN CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)NC2(CCSCC2)C1=O ZINC000069539020 436779481 /nfs/dbraw/zinc/77/94/81/436779481.db2.gz KGSHJCUHLSKQDN-CQSZACIVSA-N 0 0 338.433 0.858 50 30 ECEARN CNC(=O)[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)C[C@H]1COC ZINC000253413086 436844112 /nfs/dbraw/zinc/84/41/12/436844112.db2.gz SZKIGXWTFYMHTF-GXTWGEPZSA-N 0 0 337.401 0.187 50 30 ECEARN N#Cc1ccc(N2CCN(C[C@H]3CCCS(=O)(=O)C3)CC2)nc1 ZINC000253416384 436844192 /nfs/dbraw/zinc/84/41/92/436844192.db2.gz ORDGPRSAKNLJIY-OAHLLOKOSA-N 0 0 334.445 0.900 50 30 ECEARN COCCN1CCN(C(=O)N[C@@H]2CCCS(=O)(=O)C2)C[C@H]1C ZINC000329835215 437419280 /nfs/dbraw/zinc/41/92/80/437419280.db2.gz LIICKNFLLJSYFH-CHWSQXEVSA-N 0 0 333.454 0.130 50 30 ECEARN C=C(C)CS(=O)(=O)N1CCCN(S(=O)(=O)CC(=C)C)CC1 ZINC000184339532 437401623 /nfs/dbraw/zinc/40/16/23/437401623.db2.gz BRQWYAIYQWZIAJ-UHFFFAOYSA-N 0 0 336.479 0.806 50 30 ECEARN O=C(Nc1ccc2nncn2c1)C1=CC=CN2CCS(=O)(=O)N=C12 ZINC000095458298 304793156 /nfs/dbraw/zinc/79/31/56/304793156.db2.gz NRFCFZOAMXOAQM-UHFFFAOYSA-N 0 0 344.356 0.815 50 30 ECEARN CC(C)Cn1cc(NC(=O)N(CCO)[C@@H]2CCS(=O)(=O)C2)cn1 ZINC000330885271 437642235 /nfs/dbraw/zinc/64/22/35/437642235.db2.gz QMRJUEUEDWDPMD-CYBMUJFWSA-N 0 0 344.437 0.566 50 30 ECEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@]2(C)CCOC2=O)c1 ZINC000292527218 437698909 /nfs/dbraw/zinc/69/89/09/437698909.db2.gz QXPAZLVOSCZHLH-HNNXBMFYSA-N 0 0 338.385 0.586 50 30 ECEARN C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](C)c2ccccc2F)C1=O ZINC000058244475 518833275 /nfs/dbraw/zinc/83/32/75/518833275.db2.gz IPROVFXDVJPVSB-JTQLQIEISA-N 0 0 333.319 0.980 50 30 ECEARN COC(=O)c1c(C)c(C(C)=O)[nH]c1CC(=O)N1CCN(CC#N)CC1 ZINC000075144484 521752643 /nfs/dbraw/zinc/75/26/43/521752643.db2.gz 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210167377 /nfs/dbraw/zinc/16/73/77/210167377.db2.gz PNRLLLDEOYEHIY-UHFFFAOYSA-N 0 0 345.403 0.989 50 30 ECEARN CS(=O)(=O)Nc1cccc(C#CCNC(=O)c2cnccn2)c1 ZINC000048344238 213926630 /nfs/dbraw/zinc/92/66/30/213926630.db2.gz KZCDFGSUMAKRHP-UHFFFAOYSA-N 0 0 330.369 0.630 50 30 ECEARN CC(C)CN1C(=O)C(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O ZINC000003377568 210022249 /nfs/dbraw/zinc/02/22/49/210022249.db2.gz JJZBGLSEWDQIEM-UHFFFAOYSA-N 0 0 328.328 0.944 50 30 ECEARN CCOC(=O)[C@H](CS)NC(=O)c1ccc(CO[N+](=O)[O-])cc1 ZINC000068606029 215323675 /nfs/dbraw/zinc/32/36/75/215323675.db2.gz QCBNHEGCFPZVPY-NSHDSACASA-N 0 0 328.346 0.986 50 30 ECEARN CCc1c(C)sc(NC(=O)Cn2ccc(=O)n(C)c2=O)c1C#N ZINC000068677793 215326847 /nfs/dbraw/zinc/32/68/47/215326847.db2.gz DNZOOJLTLMNNBU-UHFFFAOYSA-N 0 0 332.385 0.990 50 30 ECEARN Cn1c2ncn(CCOc3cccc(C#N)c3)c2c(=O)n(C)c1=O ZINC000040498048 213323350 /nfs/dbraw/zinc/32/33/50/213323350.db2.gz IXAQIVRPAUYGJK-UHFFFAOYSA-N 0 0 325.328 0.384 50 30 ECEARN Cn1nccc1C1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 ZINC000058308577 282862111 /nfs/dbraw/zinc/86/21/11/282862111.db2.gz FTNWALUZZRANAH-UHFFFAOYSA-N 0 0 328.376 0.073 50 30 ECEARN COc1ccc(N(CCC(N)=O)C(=O)Cn2cnc(C#N)n2)cc1 ZINC000021915131 212262554 /nfs/dbraw/zinc/26/25/54/212262554.db2.gz VCPKZJCKVJENFF-UHFFFAOYSA-N 0 0 328.332 0.067 50 30 ECEARN Cn1cnc(S(=O)(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)c1 ZINC000225491332 241897644 /nfs/dbraw/zinc/89/76/44/241897644.db2.gz JQIZCOQIFYOVQU-LLVKDONJSA-N 0 0 348.388 0.314 50 30 ECEARN CCOC(=O)[C@@H]1CCCN(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)C1 ZINC000021493507 212227560 /nfs/dbraw/zinc/22/75/60/212227560.db2.gz DAGOOZSXSQDFHD-CYBMUJFWSA-N 0 0 346.387 0.534 50 30 ECEARN CS(=O)(=O)NC1CCN(C(=O)NCc2cccc(C#N)c2)CC1 ZINC000089486654 217805613 /nfs/dbraw/zinc/80/56/13/217805613.db2.gz DVUIZUHASJHKLF-UHFFFAOYSA-N 0 0 336.417 0.781 50 30 ECEARN CC(=O)NC(=N\OC(C)=O)/C(=N/OC(C)=O)c1nc2ccccc2[nH]1 ZINC000012379348 211360618 /nfs/dbraw/zinc/36/06/18/211360618.db2.gz 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254484965 /nfs/dbraw/zinc/48/49/65/254484965.db2.gz TZQQWFKNDFZJBB-HNNXBMFYSA-N 0 0 344.481 0.511 50 30 ECEARN C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@H](Cn2cncn2)C1 ZINC000075132022 254486782 /nfs/dbraw/zinc/48/67/82/254486782.db2.gz SIOSCKKAMKXWEN-GJZGRUSLSA-N 0 0 346.435 0.710 50 30 ECEARN O=S1(=O)C[C@H]2NC(=S)N(c3ccc4c(c3)OCCO4)[C@@H]2C1 ZINC000334158486 296522348 /nfs/dbraw/zinc/52/23/48/296522348.db2.gz QUYDXNDAAAJDIE-NXEZZACHSA-P 0 0 327.407 0.876 50 30 ECEARN NS(=O)(=O)c1ccccc1CNC(=O)N1CC2(C1)CCOCC2 ZINC000330192634 295290382 /nfs/dbraw/zinc/29/03/82/295290382.db2.gz ABJYLDIOHBOQSH-UHFFFAOYSA-N 0 0 339.417 0.860 50 30 ECEARN N#Cc1nccnc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000000170749 435949889 /nfs/dbraw/zinc/94/98/89/435949889.db2.gz UTWKPKBQTBKIJV-UHFFFAOYSA-N 0 0 347.375 0.998 50 30 ECEARN CCOC(=O)COc1ccc(C=NNC(N)=N[N+](=O)[O-])cc1OC ZINC000006491960 435999847 /nfs/dbraw/zinc/99/98/47/435999847.db2.gz DWFBBYRUNLMAGJ-VIZOYTHASA-N 0 0 339.308 0.067 50 30 ECEARN C#CCNC(=O)CSc1nnc(SCC(=O)NCC#C)s1 ZINC000007079913 436009331 /nfs/dbraw/zinc/00/93/31/436009331.db2.gz DQTVYGWOJPNYRO-UHFFFAOYSA-N 0 0 340.455 0.221 50 30 ECEARN C#CCOc1ccc(CCNC(=O)N2CCS(=O)(=O)CC2)cc1 ZINC000071803960 436014148 /nfs/dbraw/zinc/01/41/48/436014148.db2.gz HYJQKCPUQXZOGW-UHFFFAOYSA-N 0 0 336.413 0.681 50 30 ECEARN C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000012517991 436050195 /nfs/dbraw/zinc/05/01/95/436050195.db2.gz ZWUSYRTVQREUKD-UHFFFAOYSA-N 0 0 328.376 0.731 50 30 ECEARN Cn1c(Nc2ccc(N3CCCC3)nc2)c(C#N)c(=O)n(C)c1=O ZINC000012790707 436054803 /nfs/dbraw/zinc/05/48/03/436054803.db2.gz HUFVBFTWDYYZBB-UHFFFAOYSA-N 0 0 326.360 0.694 50 30 ECEARN CS(=O)(=O)N1CCCc2cc(C(=O)Cn3cnc(C#N)n3)ccc21 ZINC000014143975 436071564 /nfs/dbraw/zinc/07/15/64/436071564.db2.gz QKVSKLGXQLJMFD-UHFFFAOYSA-N 0 0 345.384 0.745 50 30 ECEARN C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCC[C@H]2O)cc1 ZINC000076060551 436187387 /nfs/dbraw/zinc/18/73/87/436187387.db2.gz FWXIVDBZJXANPL-DZGCQCFKSA-N 0 0 336.413 0.489 50 30 ECEARN N#Cc1ccc(N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)nc1 ZINC000040484981 436264400 /nfs/dbraw/zinc/26/44/00/436264400.db2.gz QZWFAOAMIUXUJD-UHFFFAOYSA-N 0 0 341.415 0.894 50 30 ECEARN N#Cc1ccnc(N2CCN(C(=O)CCCn3cncn3)CC2)c1 ZINC000045079516 436359956 /nfs/dbraw/zinc/35/99/56/436359956.db2.gz WSLNDQACBKWLNS-UHFFFAOYSA-N 0 0 325.376 0.674 50 30 ECEARN CS(=O)(=O)CCN1CCN(Cc2cc(F)ccc2C#N)CC1 ZINC000089934359 436420547 /nfs/dbraw/zinc/42/05/47/436420547.db2.gz MOXCXMCPZTXGSP-UHFFFAOYSA-N 0 0 325.409 0.860 50 30 ECEARN Cc1nc(CN(C)[C@H]2CCN(CC(=O)NC3(C#N)CCCC3)C2)no1 ZINC000095402255 436495111 /nfs/dbraw/zinc/49/51/11/436495111.db2.gz RLWQRKDIMDKJGD-AWEZNQCLSA-N 0 0 346.435 0.837 50 30 ECEARN CCCN(CCC)S(=O)(=O)NCCNC(=O)C1N=CC=CC1=O ZINC000101041916 436547654 /nfs/dbraw/zinc/54/76/54/436547654.db2.gz LXYTWQSMXVXBBA-YPKPFQOOSA-N 0 0 344.437 0.469 50 30 ECEARN C=CCNC(=O)C(=O)NCC(=O)NCCN(CC)c1ccccc1C ZINC000058282139 436623383 /nfs/dbraw/zinc/62/33/83/436623383.db2.gz 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436665387 /nfs/dbraw/zinc/66/53/87/436665387.db2.gz PWUHUCGXXQTMJN-NSHDSACASA-N 0 0 349.420 0.258 50 30 ECEARN N#CCCN(C(=O)CCC(=O)NN1CC(=O)NC1=O)c1ccccc1 ZINC000065523548 436666033 /nfs/dbraw/zinc/66/60/33/436666033.db2.gz BQGYPBQMPAZNQY-UHFFFAOYSA-N 0 0 343.343 0.296 50 30 ECEARN CC(=O)N1CCN([C@@H]2C[N@H+]([C@@H](C)C(=O)N(C)CCC#N)C[C@@H]2C)CC1 ZINC000229828732 436716897 /nfs/dbraw/zinc/71/68/97/436716897.db2.gz CXULPGMLPOFHBV-YQQAZPJKSA-N 0 0 349.479 0.231 50 30 ECEARN Cn1c(=O)c(C#N)c(N2CCc3c(ncn3C3CC3)C2)n(C)c1=O ZINC000069368998 436769621 /nfs/dbraw/zinc/76/96/21/436769621.db2.gz SYNFFQCUNWSFKO-UHFFFAOYSA-N 0 0 326.360 0.050 50 30 ECEARN Cc1noc([C@@H](C)N2CCN(CCC(=O)N(CC#N)CC#N)CC2)n1 ZINC000069370373 436770182 /nfs/dbraw/zinc/77/01/82/436770182.db2.gz TVZVYLUPPFYKTK-CYBMUJFWSA-N 0 0 345.407 0.322 50 30 ECEARN N#Cc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cncn3)nc2)cc1 ZINC000069485077 436776038 /nfs/dbraw/zinc/77/60/38/436776038.db2.gz UEZJCCNFPCQHEM-UHFFFAOYSA-N 0 0 347.338 0.902 50 30 ECEARN COCCn1c(=O)c(=Cc2ccc(C#N)o2)sc1=C(C#N)C#N ZINC000254594544 436849842 /nfs/dbraw/zinc/84/98/42/436849842.db2.gz TXCUDZOQRMATPT-UHFFFAOYSA-N 0 0 326.337 0.048 50 30 ECEARN N#CCC1(O)CN(S(=O)(=O)c2c(Cl)nc3ccccn32)C1 ZINC000170603629 436946618 /nfs/dbraw/zinc/94/66/18/436946618.db2.gz CJOFRUMAZGZRLW-UHFFFAOYSA-N 0 0 326.765 0.637 50 30 ECEARN Cc1n[nH]cc1CNC(=O)N1CCN(c2nccnc2C#N)C[C@H]1C ZINC000331865453 437170892 /nfs/dbraw/zinc/17/08/92/437170892.db2.gz LJYDOEQEXTVPDX-LLVKDONJSA-N 0 0 340.391 0.800 50 30 ECEARN Cc1nsc(N2CCCN(C(=O)N[C@@H]3CC[S@@](=O)C3)CC2)n1 ZINC000328594699 437237100 /nfs/dbraw/zinc/23/71/00/437237100.db2.gz WBLFSSACMDYLQI-RKFFSXRUSA-N 0 0 343.478 0.794 50 30 ECEARN COc1nc(CNS(=O)(=O)c2ccc(C#N)cc2)nc(OC)n1 ZINC000575607888 438751183 /nfs/dbraw/zinc/75/11/83/438751183.db2.gz QQCLKZLPMZKTCW-UHFFFAOYSA-N 0 0 335.345 0.239 50 30 ECEARN C#C[C@H](NC(=O)CN(C)c1ncnc2nc[nH]c21)C1CCOCC1 ZINC000583651991 439494467 /nfs/dbraw/zinc/49/44/67/439494467.db2.gz WOUZKOUZWUSHFK-LBPRGKRZSA-N 0 0 328.376 0.334 50 30 ECEARN CCCn1c(N=NCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004816206 521632855 /nfs/dbraw/zinc/63/28/55/521632855.db2.gz BTMGXEZHUFTPKY-VCHYOVAHSA-N 0 0 341.375 0.685 50 30 ECEARN CNS(=O)(=O)c1cccc2c1CCN(C(=O)NCCCC#N)C2 ZINC000253416543 522311530 /nfs/dbraw/zinc/31/15/30/522311530.db2.gz QMVXNLWONUHNOL-UHFFFAOYSA-N 0 0 336.417 0.966 50 30 ECEARN C#CCNC(=O)CNC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000051585481 214098120 /nfs/dbraw/zinc/09/81/20/214098120.db2.gz PPLHHUZPHAWRNR-UHFFFAOYSA-N 0 0 345.327 0.554 50 30 ECEARN Cc1nn(CC(=O)N2CCO[C@H]3CCCC[C@@H]32)c(=O)c(C#N)c1C ZINC000053595005 214190261 /nfs/dbraw/zinc/19/02/61/214190261.db2.gz VIYSGSAVPIUESI-GJZGRUSLSA-N 0 0 330.388 0.902 50 30 ECEARN CNc1nc(N2CCN(c3ncccc3C#N)C[C@H](O)C2)ncc1F ZINC000097696295 219048746 /nfs/dbraw/zinc/04/87/46/219048746.db2.gz PBBWUSBHSXINSP-LBPRGKRZSA-N 0 0 343.366 0.612 50 30 ECEARN CC(C)c1cc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)on1 ZINC000042156748 213482365 /nfs/dbraw/zinc/48/23/65/213482365.db2.gz GIGHBYYKEBWLRU-UHFFFAOYSA-N 0 0 343.343 0.967 50 30 ECEARN C#CCNC(=O)CCNS(=O)(=O)c1ccccc1Br ZINC000024587594 212428295 /nfs/dbraw/zinc/42/82/95/212428295.db2.gz WCOBDNVATCLMAG-UHFFFAOYSA-N 0 0 345.218 0.867 50 30 ECEARN CC(=O)N1CCN(C(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)CC1 ZINC000022658257 212315327 /nfs/dbraw/zinc/31/53/27/212315327.db2.gz GKXVOVWEXGYKFC-LBPRGKRZSA-N 0 0 329.356 0.794 50 30 ECEARN N#Cc1ncn(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000021914436 212262480 /nfs/dbraw/zinc/26/24/80/212262480.db2.gz IHEATVGSZPJIRN-UHFFFAOYSA-N 0 0 333.373 0.219 50 30 ECEARN Cc1ccc(S(=O)(=O)N=C(N)N2CCOCC2)cc1[N+](=O)[O-] ZINC000020856946 212177134 /nfs/dbraw/zinc/17/71/34/212177134.db2.gz AOTQUDDEOSMZDJ-UHFFFAOYSA-N 0 0 328.350 0.239 50 30 ECEARN c1ccc2oc(NC3=NCN(CCN4CCOCC4)CN3)nc2c1 ZINC000019324727 212016646 /nfs/dbraw/zinc/01/66/46/212016646.db2.gz HJGFOJSKMSXWBJ-UHFFFAOYSA-N 0 0 330.392 0.557 50 30 ECEARN C=CC[C@@]1(CO)CCCN(S(=O)(=O)N2CCC(OC)CC2)C1 ZINC000092020831 218104729 /nfs/dbraw/zinc/10/47/29/218104729.db2.gz CDHWPUIBNSXDIS-OAHLLOKOSA-N 0 0 332.466 0.993 50 30 ECEARN CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2cccs2)c1=O ZINC000010852731 211191535 /nfs/dbraw/zinc/19/15/35/211191535.db2.gz BLVDVQGXZFCDCV-UHFFFAOYSA-N 0 0 332.385 0.622 50 30 ECEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C)c1ccccc1 ZINC000010003444 211138855 /nfs/dbraw/zinc/13/88/55/211138855.db2.gz KORSPSGFWCCWQN-ZDLGFXPLSA-N 0 0 326.360 0.807 50 30 ECEARN COCCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)n[nH]c1=O ZINC000009501971 211093907 /nfs/dbraw/zinc/09/39/07/211093907.db2.gz AMNHDHRLUWZDMH-CQSZACIVSA-N 0 0 341.437 0.754 50 30 ECEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@@H]1CCC(=O)N1 ZINC000005787114 210537521 /nfs/dbraw/zinc/53/75/21/210537521.db2.gz DKIAGQQFJVDKOO-NSHDSACASA-N 0 0 332.272 0.227 50 30 ECEARN Cc1cc(C(=O)N2CCN(c3ncccc3C#N)C[C@H](O)C2)no1 ZINC000097574951 219036795 /nfs/dbraw/zinc/03/67/95/219036795.db2.gz LUSQDTKJAKPMPQ-ZDUSSCGKSA-N 0 0 327.344 0.573 50 30 ECEARN C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CCOC)n(C)c1=O ZINC000010387076 273487469 /nfs/dbraw/zinc/48/74/69/273487469.db2.gz CZTAATWIGNTTGS-NSHDSACASA-N 0 0 346.391 0.486 50 30 ECEARN CC(C)(C)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000005427530 435989039 /nfs/dbraw/zinc/98/90/39/435989039.db2.gz JTQIGZGMQGGHEE-UHFFFAOYSA-N 0 0 338.385 0.995 50 30 ECEARN N#CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O ZINC000005602110 435991691 /nfs/dbraw/zinc/99/16/91/435991691.db2.gz KUOVVFZRWSRMNA-UHFFFAOYSA-N 0 0 325.346 0.265 50 30 ECEARN C=CCNC(=O)C[C@@H]1COc2ccc(C(=O)NCCOC)cc2N1C ZINC000071757207 436009594 /nfs/dbraw/zinc/00/95/94/436009594.db2.gz HKCISGPEMXBKBK-CQSZACIVSA-N 0 0 347.415 0.952 50 30 ECEARN Cc1nn(CC(=O)c2ccc3c(c2)NC(=O)CO3)c(=O)c(C#N)c1C ZINC000008251563 436023225 /nfs/dbraw/zinc/02/32/25/436023225.db2.gz FVILQKGJJHBIII-UHFFFAOYSA-N 0 0 338.323 0.946 50 30 ECEARN N#CCCN(CCN1CCOCC1)S(=O)(=O)c1cccc(C#N)c1 ZINC000072592341 436048061 /nfs/dbraw/zinc/04/80/61/436048061.db2.gz KPCWVCZPFPFCJY-UHFFFAOYSA-N 0 0 348.428 0.795 50 30 ECEARN C=CCN1C[C@@H](C(=O)N2CCN(c3ncccc3C#N)CC2)CC1=O ZINC000019222176 436108462 /nfs/dbraw/zinc/10/84/62/436108462.db2.gz PYYVUABJXNGWRY-HNNXBMFYSA-N 0 0 339.399 0.636 50 30 ECEARN CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccccc2C)c1=O ZINC000014075666 436068861 /nfs/dbraw/zinc/06/88/61/436068861.db2.gz ADBUNUJHHKGEJL-UHFFFAOYSA-N 0 0 340.383 0.869 50 30 ECEARN Cn1c(=O)ccn(CC(=O)Nc2cc(C#N)cn2C(C)(C)C)c1=O ZINC000075607156 436167169 /nfs/dbraw/zinc/16/71/69/436167169.db2.gz SIVBNDPNELRISV-UHFFFAOYSA-N 0 0 329.360 0.614 50 30 ECEARN CN(CC(=O)N1CCC[C@H](n2cncn2)C1)c1ccc(C#N)cn1 ZINC000075602577 436167404 /nfs/dbraw/zinc/16/74/04/436167404.db2.gz PNJDHKONIRQDPK-AWEZNQCLSA-N 0 0 325.376 0.845 50 30 ECEARN N#CCCNC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O ZINC000031630771 436231022 /nfs/dbraw/zinc/23/10/22/436231022.db2.gz WNPYDDKOBSBYHH-KRWDZBQOSA-N 0 0 326.356 0.800 50 30 ECEARN CN1CC(=O)N(CCCC(=O)[C@H](C#N)C(=O)NC2CCCCC2)C1=O ZINC000078442086 436269014 /nfs/dbraw/zinc/26/90/14/436269014.db2.gz GNWRWWHUGYGLSC-ZDUSSCGKSA-N 0 0 348.403 0.818 50 30 ECEARN CCCN1C(=O)[C@H]2[C@H](C(=O)OC)N[C@H](c3cccc(C#N)c3)[C@H]2C1=O ZINC000043554593 436333033 /nfs/dbraw/zinc/33/30/33/436333033.db2.gz DKELJNCSNPJSPG-GBJTYRQASA-N 0 0 341.367 0.755 50 30 ECEARN COCCN(Cc1cccc(C#N)c1)Cc1cc(=O)n(C)c(=O)n1C ZINC000048308554 436449008 /nfs/dbraw/zinc/44/90/08/436449008.db2.gz GJKNEINMSGLBEH-UHFFFAOYSA-N 0 0 342.399 0.604 50 30 ECEARN N#Cc1ccc(NC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cn1 ZINC000095517357 436497486 /nfs/dbraw/zinc/49/74/86/436497486.db2.gz OTURJENKKACXMM-CQSZACIVSA-N 0 0 349.416 0.290 50 30 ECEARN CC/N=C1\NN[C@](O)(Cn2c(C)cc(COC)c(C#N)c2=O)S1 ZINC000096265825 436530920 /nfs/dbraw/zinc/53/09/20/436530920.db2.gz DBRSQYBZSCATCF-AWEZNQCLSA-N 0 0 337.405 0.038 50 30 ECEARN C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCc3ccccc32)C1=O ZINC000058232477 436622487 /nfs/dbraw/zinc/62/24/87/436622487.db2.gz SDQBWGHGMXLROU-ZDUSSCGKSA-N 0 0 327.340 0.767 50 30 ECEARN C=CCNC(=O)CN1CCN(C(=O)CCNc2ccccc2)CC1 ZINC000058327367 436624535 /nfs/dbraw/zinc/62/45/35/436624535.db2.gz IVBICRZHMRHITR-UHFFFAOYSA-N 0 0 330.432 0.935 50 30 ECEARN CCN(C[C@@H](C)C#N)C(=O)c1cc(S(N)(=O)=O)ccc1OC ZINC000058406400 436625669 /nfs/dbraw/zinc/62/56/69/436625669.db2.gz DZOKCVLWPJELKF-JTQLQIEISA-N 0 0 325.390 0.964 50 30 ECEARN C#CCN1CCN(Cn2ncc3cn(-c4ccccc4)nc3c2=O)CC1 ZINC000058168537 436620339 /nfs/dbraw/zinc/62/03/39/436620339.db2.gz QXNYWECQKVOQKA-UHFFFAOYSA-N 0 0 348.410 0.791 50 30 ECEARN N#Cc1ccccc1N1CCCN(C(=O)C[C@H]2NC(=O)NC2=O)CC1 ZINC000065497650 436665205 /nfs/dbraw/zinc/66/52/05/436665205.db2.gz LFKQZZWRAJCDJP-CYBMUJFWSA-N 0 0 341.371 0.195 50 30 ECEARN N#C[C@H]1CN(c2nccn3cnnc23)C[C@]12C(=O)Nc1ccccc12 ZINC000242140804 436759043 /nfs/dbraw/zinc/75/90/43/436759043.db2.gz WPJLSTOTTQXFIG-GTNSWQLSSA-N 0 0 331.339 0.974 50 30 ECEARN C[C@@H]1CCCN(S(=O)(=O)N(CCC#N)CCN2CCOCC2)C1 ZINC000069414917 436771251 /nfs/dbraw/zinc/77/12/51/436771251.db2.gz 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Cc1cccn2c1nc1c(cc(C#N)c(=N)n1CCOCCO)c2=O ZINC000100628131 219103015 /nfs/dbraw/zinc/10/30/15/219103015.db2.gz SVKSMHFZZFGTEC-UHFFFAOYSA-N 0 0 339.355 0.318 50 30 ECEARN CCCn1c(N=NCc2ccncc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004137510 210128959 /nfs/dbraw/zinc/12/89/59/210128959.db2.gz NXKLFOFHCMVASZ-RQZCQDPDSA-N 0 0 327.348 0.674 50 30 ECEARN CCn1c(N=NCc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000004031731 210105032 /nfs/dbraw/zinc/10/50/32/210105032.db2.gz FQNTYZXWDGTUKG-LZYBPNLTSA-N 0 0 328.332 0.595 50 30 ECEARN Cc1ccc(S(=O)(=O)O/N=C(\C#N)C(=O)N2CCOCC2)cc1 ZINC000067172616 215120775 /nfs/dbraw/zinc/12/07/75/215120775.db2.gz ZAKYFRWOWRROJP-DTQAZKPQSA-N 0 0 337.357 0.439 50 30 ECEARN O=C1OCC(CO)(CO)NC1=NNc1ccccc1Br ZINC000003169980 209971726 /nfs/dbraw/zinc/97/17/26/209971726.db2.gz LQOWACQKUBRBJW-UHFFFAOYSA-N 0 0 344.165 0.044 50 30 ECEARN N#Cc1cnc(N2CCc3nnc([C@@H]4CCCO4)n3CC2)nc1N ZINC000067841292 215227555 /nfs/dbraw/zinc/22/75/55/215227555.db2.gz KEUNUJSRIGKLGG-NSHDSACASA-N 0 0 326.364 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C=CCn1c2ncccc2nc(N2CCC(NC(=O)NC)CC2)c1=O ZINC000035527768 213036019 /nfs/dbraw/zinc/03/60/19/213036019.db2.gz MZFDQGYLLIQIGN-UHFFFAOYSA-N 0 0 342.403 0.875 50 30 ECEARN N#Cc1ccsc1NC(=O)CN1CCN(CC(=O)NC2CC2)CC1 ZINC000022786714 212325302 /nfs/dbraw/zinc/32/53/02/212325302.db2.gz FIPHFXRPZNXJHL-UHFFFAOYSA-N 0 0 347.444 0.454 50 30 ECEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(OCC(N)=O)cc2)C1=O ZINC000022171295 212280187 /nfs/dbraw/zinc/28/01/87/212280187.db2.gz AHQIBOZXOLBXAV-JYRVWZFOSA-N 0 0 330.340 0.901 50 30 ECEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CC(=O)N1CCCC1 ZINC000218572177 241332610 /nfs/dbraw/zinc/33/26/10/241332610.db2.gz PXDKBYCKYIIPTP-UHFFFAOYSA-N 0 0 325.372 0.697 50 30 ECEARN N#Cc1c2c(cn(CC(=O)NCCCN3CCCC3=O)c1=O)CCC2 ZINC000239762484 242964183 /nfs/dbraw/zinc/96/41/83/242964183.db2.gz CLQPZXPFLLETGO-UHFFFAOYSA-N 0 0 342.399 0.337 50 30 ECEARN N#Cc1ccc(OCC(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1 ZINC000014114408 211684012 /nfs/dbraw/zinc/68/40/12/211684012.db2.gz LJBVZMQBYNQUNC-UHFFFAOYSA-N 0 0 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C=CCN1/C(=N/C(=O)[C@@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005206188 435986892 /nfs/dbraw/zinc/98/68/92/435986892.db2.gz TWCWBTLUPYOWKA-QEZXMQJISA-N 0 0 330.431 0.448 50 30 ECEARN CCn1c(N=NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005728168 435991736 /nfs/dbraw/zinc/99/17/36/435991736.db2.gz IBKWQYQWYKFQAX-UHFFFAOYSA-N 0 0 342.359 0.898 50 30 ECEARN N#Cc1ccc(N2CCN(C(=O)CN3CSCC3=O)CC2)nc1 ZINC000071820122 436012760 /nfs/dbraw/zinc/01/27/60/436012760.db2.gz AFUDUABNMVBAQP-UHFFFAOYSA-N 0 0 331.401 0.135 50 30 ECEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000007979020 436018694 /nfs/dbraw/zinc/01/86/94/436018694.db2.gz MTLOKSWHDCWBPJ-BDJLRTHQSA-N 0 0 335.360 0.996 50 30 ECEARN C=CCNC(=O)Cn1nnc([C@H](NC(=O)c2ccccc2)C2CC2)n1 ZINC000071910994 436027173 /nfs/dbraw/zinc/02/71/73/436027173.db2.gz LESVPWBTHXODBZ-OAHLLOKOSA-N 0 0 340.387 0.856 50 30 ECEARN N#Cc1cnc(SCC(=O)NC(=O)NCC(F)(F)F)nc1N ZINC000009338736 436034694 /nfs/dbraw/zinc/03/46/94/436034694.db2.gz 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CCOC(=O)CC(=O)C(C(=O)OCC)=C(N)NC(=O)c1ccccc1 ZINC000100430753 219099158 /nfs/dbraw/zinc/09/91/58/219099158.db2.gz WLWRMRUKHALXSX-PFONDFGASA-N 0 0 348.355 0.672 50 30 ECEARN O=[N+]([O-])C(F)(CC/N=C(\Cl)C(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] ZINC000100860164 219109367 /nfs/dbraw/zinc/10/93/67/219109367.db2.gz JKFANIJETXZQFH-OQFOIZHKSA-N 0 0 335.563 0.367 50 30 ECEARN Cn1c(Nc2cnn(Cc3ccccc3)c2)c(C#N)c(=O)n(C)c1=O ZINC000044977038 213697851 /nfs/dbraw/zinc/69/78/51/213697851.db2.gz ZRVWOFCEJQDKPO-UHFFFAOYSA-N 0 0 336.355 0.944 50 30 ECEARN C=CCN1C(=O)C(=O)N(CC(=O)N2CCOc3ccccc32)C1=O ZINC000069514115 215452092 /nfs/dbraw/zinc/45/20/92/215452092.db2.gz WHCPFCUXLTZRQZ-UHFFFAOYSA-N 0 0 329.312 0.389 50 30 ECEARN C[C@@H](C(=O)NC1CCCC1)N1CCN(c2nccnc2C#N)CC1 ZINC000069776027 215575677 /nfs/dbraw/zinc/57/56/77/215575677.db2.gz NQWSWFNYCHSJDI-ZDUSSCGKSA-N 0 0 328.420 0.918 50 30 ECEARN N#Cc1c(N)cc(N)nc1SCCn1nc2ccccn2c1=O ZINC000032815468 212848014 /nfs/dbraw/zinc/84/80/14/212848014.db2.gz 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