smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CCC#N)C(=O)CNc1ccc(Cl)c(F)c1 ZINC000088524371 520977594 /nfs/dbraw/zinc/97/75/94/520977594.db2.gz YEWBRTDBTRHLJW-UHFFFAOYSA-N 0 0 283.734 2.653 50 30 CFEARN CSC[C@H](C)C(=O)N[C@H](C#N)C1CCCCC1 ZINC000096451390 533769463 /nfs/dbraw/zinc/76/94/63/533769463.db2.gz NWKJJJBYDWSBPP-CMPLNLGQSA-N 0 0 254.399 2.574 50 30 CFEARN Cc1ccc(C[C@H](C#N)Sc2nnnn2C2CC2)cc1 ZINC000012866493 534134665 /nfs/dbraw/zinc/13/46/65/534134665.db2.gz QTHLODFXOBLIIR-CYBMUJFWSA-N 0 0 285.376 2.543 50 30 CFEARN C#CCN1C(=O)S/C(=C/c2ccccc2OCC)C1=O ZINC000000981381 518265069 /nfs/dbraw/zinc/26/50/69/518265069.db2.gz FTMILJYQBIBNCW-JLHYYAGUSA-N 0 0 287.340 2.755 50 30 CFEARN CC(C)(C#N)C(=O)OCc1nc2ccccc2s1 ZINC000054899628 518507021 /nfs/dbraw/zinc/50/70/21/518507021.db2.gz RVDIIYRHLMOCJZ-UHFFFAOYSA-N 0 0 260.318 2.889 50 30 CFEARN CC(C)(C)OC(=O)NCC/N=C/c1cccc([N+](=O)[O-])c1 ZINC000003078896 518826222 /nfs/dbraw/zinc/82/62/22/518826222.db2.gz DJQNADCVJARXAU-XNTDXEJSSA-N 0 0 293.323 2.538 50 30 CFEARN C=CCNC(=O)Nc1cc(OC)ccc1Br ZINC000069535045 518910144 /nfs/dbraw/zinc/91/01/44/518910144.db2.gz FBOLZOOMCOFBNU-UHFFFAOYSA-N 0 0 285.141 2.765 50 30 CFEARN CC(C)COCCC(=O)N(CC#N)Cc1ccccc1 ZINC000058281680 519752094 /nfs/dbraw/zinc/75/20/94/519752094.db2.gz ZCWKTDQSCAFMJU-UHFFFAOYSA-N 0 0 274.364 2.601 50 30 CFEARN CCN(CC#N)C(=O)C1(c2cccc(F)c2)CCC1 ZINC000068915832 520296282 /nfs/dbraw/zinc/29/62/82/520296282.db2.gz WZIPESVWFAXVBK-UHFFFAOYSA-N 0 0 260.312 2.619 50 30 CFEARN CCN(CC#N)C(=O)C1(c2ccc(F)cc2)CCC1 ZINC000068915828 520296316 /nfs/dbraw/zinc/29/63/16/520296316.db2.gz IAPLTXRBAYKTJV-UHFFFAOYSA-N 0 0 260.312 2.619 50 30 CFEARN CCC[C@@H](C#N)NC(=O)c1ccc(C(=O)c2cc[nH]c2)cc1 ZINC000096451222 520573723 /nfs/dbraw/zinc/57/37/23/520573723.db2.gz FDHXSHNVDKRBNJ-HNNXBMFYSA-N 0 0 295.342 2.668 50 30 CFEARN CC[C@@H](C#N)NC(=O)C[C@H]1CCCc2ccccc21 ZINC000071888272 521801331 /nfs/dbraw/zinc/80/13/31/521801331.db2.gz QJELLYUZKDAGQO-KGLIPLIRSA-N 0 0 256.349 2.915 50 30 CFEARN CN(CCC#N)C(=O)CCc1ccccc1Cl ZINC000058309485 522667525 /nfs/dbraw/zinc/66/75/25/522667525.db2.gz ZGMUIMOABGRMOM-UHFFFAOYSA-N 0 0 250.729 2.645 50 30 CFEARN COCc1cc(C)nc(N=NCc2ccc(C)o2)c1C#N ZINC000004321292 522918122 /nfs/dbraw/zinc/91/81/22/522918122.db2.gz UZOGXWUTQMBLCB-CAOOACKPSA-N 0 0 284.319 2.756 50 30 CFEARN CC[C@](C)(C#N)NC(=O)[C@H]1C[C@@H]1c1ccc(C)s1 ZINC000069700566 523449935 /nfs/dbraw/zinc/44/99/35/523449935.db2.gz OUNXDNQANPREGP-COPLHBTASA-N 0 0 262.378 2.969 50 30 CFEARN CC[C@H](C)NC(=O)[C@H](Sc1cc(C#N)ccn1)C(C)C ZINC000077909047 523995612 /nfs/dbraw/zinc/99/56/12/523995612.db2.gz GOSXGFUFYURSRR-SMDDNHRTSA-N 0 0 291.420 2.985 50 30 CFEARN N#Cc1ccc(NC[C@H]2CCC=CO2)c([N+](=O)[O-])c1 ZINC000096600906 534795308 /nfs/dbraw/zinc/79/53/08/534795308.db2.gz IGLWLAZCKOKNGI-LLVKDONJSA-N 0 0 259.265 2.571 50 30 CFEARN C[C@@H]1Cn2c(C(=O)N(C)CC#N)cc3cccc(c32)S1 ZINC000064551796 525540810 /nfs/dbraw/zinc/54/08/10/525540810.db2.gz DBGGWOAZQGIMSK-SNVBAGLBSA-N 0 0 285.372 2.731 50 30 CFEARN Cc1c(C(=O)/C=C/c2cccnc2)nnn1-c1ccccc1 ZINC000058185074 525552386 /nfs/dbraw/zinc/55/23/86/525552386.db2.gz FYGPPESSYBREOI-MDZDMXLPSA-N 0 0 290.326 2.867 50 30 CFEARN C[C@H](CC#N)NC(=O)c1c(Cl)c2ccccc2n1C ZINC000065542343 526218429 /nfs/dbraw/zinc/21/84/29/526218429.db2.gz JZEADYRJNQPVAO-SECBINFHSA-N 0 0 275.739 2.864 50 30 CFEARN Cc1nnc(SCCC#N)n1CCc1cccs1 ZINC000067758330 526382792 /nfs/dbraw/zinc/38/27/92/526382792.db2.gz AWRMGXQWOIJFRZ-UHFFFAOYSA-N 0 0 278.406 2.897 50 30 CFEARN N#Cc1ccc(NCC2(CCO)CC2)c(Br)c1 ZINC000157242262 526660984 /nfs/dbraw/zinc/66/09/84/526660984.db2.gz MDIPKKYGPAJKHK-UHFFFAOYSA-N 0 0 295.180 2.895 50 30 CFEARN C=CCOc1ccc(C(=O)Nc2ccncc2)cc1 ZINC000004841982 526852714 /nfs/dbraw/zinc/85/27/14/526852714.db2.gz AMWILGRERKBVTG-UHFFFAOYSA-N 0 0 254.289 2.899 50 30 CFEARN C=C(Cl)CN1CCn2c(nnc2-c2ccccc2)C1 ZINC000098015876 526886562 /nfs/dbraw/zinc/88/65/62/526886562.db2.gz CQEGFUVFJPESNQ-UHFFFAOYSA-N 0 0 274.755 2.513 50 30 CFEARN C=CCN1C(=S)N=NC1[C@H](C)Oc1cccc(OC)c1 ZINC000017022684 527333484 /nfs/dbraw/zinc/33/34/84/527333484.db2.gz GTQYXVBNKBKBEY-JTQLQIEISA-N 0 0 291.376 2.901 50 30 CFEARN C=CCN1C(=S)N=NC1[C@@H](C)Oc1cccc(OC)c1 ZINC000017022687 527334138 /nfs/dbraw/zinc/33/41/38/527334138.db2.gz GTQYXVBNKBKBEY-SNVBAGLBSA-N 0 0 291.376 2.901 50 30 CFEARN O=C(Nc1nncs1)[C@H]1CCCN1Cc1ccccc1 ZINC000049478596 527588042 /nfs/dbraw/zinc/58/80/42/527588042.db2.gz DGBYWHCIYHHYGF-GFCCVEGCSA-N 0 0 288.376 2.791 50 30 CFEARN CCC(CC)(CO)Nc1ncc(C#N)cc1Cl ZINC000096447884 528709015 /nfs/dbraw/zinc/70/90/15/528709015.db2.gz YODSTSBYNNDUQM-UHFFFAOYSA-N 0 0 253.733 2.570 50 30 CFEARN N#CCCS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000002469000 618162361 /nfs/dbraw/zinc/16/23/61/618162361.db2.gz AUTOIMOKDNLOEH-UHFFFAOYSA-N 0 0 264.133 2.681 50 30 CFEARN COc1cc(C)c(C(=O)/C=C\c2csnn2)cc1OC ZINC000098009558 618714999 /nfs/dbraw/zinc/71/49/99/618714999.db2.gz CRWYKZXNGGZHBL-PLNGDYQASA-N 0 0 290.344 2.760 50 30 CFEARN C#CCCC1(CCC(=O)N[C@@H]2COCc3ccccc32)N=N1 ZINC000888096449 619131779 /nfs/dbraw/zinc/13/17/79/619131779.db2.gz VJXFNTUQQSAJCP-OAHLLOKOSA-N 0 0 297.358 2.730 50 30 CFEARN CC(=CC(O)=C(C#N)C(=O)NC(C)C)c1ccccc1C ZINC000101162097 620204805 /nfs/dbraw/zinc/20/48/05/620204805.db2.gz YUYAVZOQZAQGKQ-UZGISAJGSA-N 0 0 284.359 2.632 50 30 CFEARN C=CCCC(=O)NC[C@@](O)(c1ccoc1)c1cccs1 ZINC000238911698 625074712 /nfs/dbraw/zinc/07/47/12/625074712.db2.gz SFYIPWZHKCZCHJ-OAHLLOKOSA-N 0 0 291.372 2.659 50 30 CFEARN Cc1cc2nnc(S[C@H](C#N)C3CCCC3)n2c(C)n1 ZINC000952994763 626123531 /nfs/dbraw/zinc/12/35/31/626123531.db2.gz LTYMSCYLLRDIRU-GFCCVEGCSA-N 0 0 287.392 2.916 50 30 CFEARN C=CCCN1C(=O)CS/C1=C/C(=O)C(C)(C)C ZINC000077238478 626191322 /nfs/dbraw/zinc/19/13/22/626191322.db2.gz OHTMTJARJXBBMJ-XYOKQWHBSA-N 0 0 253.367 2.595 50 30 CFEARN CC=C(C)C(=O)[C@@H](C#N)c1nc2ccccc2n1C ZINC000101736142 626327888 /nfs/dbraw/zinc/32/78/88/626327888.db2.gz DDCATXUJHSUQPK-NEOSZVFXSA-N 0 0 253.305 2.716 50 30 CFEARN COc1ccc(C(=O)/C=C\c2c(C)n[nH]c2C)c(OC)c1 ZINC000048557444 650271159 /nfs/dbraw/zinc/27/11/59/650271159.db2.gz QQGPQJICISGIIS-FPLPWBNLSA-N 0 0 286.331 2.940 50 30 CFEARN C[C@@H]1CCC[C@H](C)N1N=Cc1ccc([N+](=O)[O-])o1 ZINC000254505114 651091346 /nfs/dbraw/zinc/09/13/46/651091346.db2.gz RMIZYBFOSYUAFL-AOOOYVTPSA-N 0 0 251.286 2.785 50 30 CFEARN CSc1nc(N)nc(S[C@@H]2C=CCCC2)c1C#N ZINC000000027789 651094607 /nfs/dbraw/zinc/09/46/07/651094607.db2.gz OYWVPSXAHQCPMB-MRVPVSSYSA-N 0 0 278.406 2.853 50 30 CFEARN CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(F)cc2)c1C ZINC000254794591 651096237 /nfs/dbraw/zinc/09/62/37/651096237.db2.gz FUUQEBGEZLTZFH-UHFFFAOYSA-N 0 0 289.310 2.905 50 30 CFEARN O=C1N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 ZINC000000219239 651101163 /nfs/dbraw/zinc/10/11/63/651101163.db2.gz KZQFRHPZZWKINZ-ZROIWOOFSA-N 0 0 294.266 2.562 50 30 CFEARN Cc1ccc(S(=O)(=O)N/N=C2/CCCC[C@@H]3C[C@H]23)cc1 ZINC000001227737 651120190 /nfs/dbraw/zinc/12/01/90/651120190.db2.gz ZMTYKAMKJZLDNS-OBWZAWMFSA-N 0 0 292.404 2.839 50 30 CFEARN C=CCNC(=O)[C@]1(C)CC(c2ccc(Cl)cc2)=NO1 ZINC000675030462 775988434 /nfs/dbraw/zinc/98/84/34/775988434.db2.gz ZAVUYHNBMKEKMB-AWEZNQCLSA-N 0 0 278.739 2.525 50 30 CFEARN O/N=C(/C[C@@H](NO)c1ccccc1)c1ccccc1 ZINC000004266146 230368794 /nfs/dbraw/zinc/36/87/94/230368794.db2.gz ZUWXMDDZLGXBOF-XEVXXXDWSA-N 0 0 256.305 2.975 50 30 CFEARN N=C(NOC(=O)CCCc1ccccc1)c1ccccc1 ZINC000004755354 230369119 /nfs/dbraw/zinc/36/91/19/230369119.db2.gz ZEVOCZHOUHWUAT-UHFFFAOYSA-N 0 0 282.343 2.873 50 30 CFEARN N#Cc1ccc(CNC(=O)N[C@H]2C=CCCC2)c(F)c1 ZINC000096462915 230378296 /nfs/dbraw/zinc/37/82/96/230378296.db2.gz MOEXXQZCKOYUIM-ZDUSSCGKSA-N 0 0 273.311 2.605 50 30 CFEARN N#Cc1ccsc1C(=O)N1C[C@@H]2CC=CC[C@@H]2C1 ZINC000098013200 230390241 /nfs/dbraw/zinc/39/02/41/230390241.db2.gz ZBOXSURNYLUGBX-TXEJJXNPSA-N 0 0 258.346 2.658 50 30 CFEARN N#C[C@@H](NC(=O)c1cn[nH]c1)c1ccc(Cl)c(Cl)c1 ZINC000109290813 230394064 /nfs/dbraw/zinc/39/40/64/230394064.db2.gz GZXRZKCQBHQIRO-LLVKDONJSA-N 0 0 295.129 2.711 50 30 CFEARN COCC1(CNC(=O)Nc2cccc(C#N)c2)CCCC1 ZINC000095528689 185004810 /nfs/dbraw/zinc/00/48/10/185004810.db2.gz CRFHSRUSMCPFKH-UHFFFAOYSA-N 0 0 287.363 2.887 50 30 CFEARN N#C[C@H]1CCCN(C(=O)NCc2ccnc3ccccc23)C1 ZINC000426509897 230421351 /nfs/dbraw/zinc/42/13/51/230421351.db2.gz FNFILXZGKPLYAO-CYBMUJFWSA-N 0 0 294.358 2.680 50 30 CFEARN N#Cc1cc(Br)ccc1OC1CCOCC1 ZINC000095627637 185016974 /nfs/dbraw/zinc/01/69/74/185016974.db2.gz XMUKPYGCDWSDLY-UHFFFAOYSA-N 0 0 282.137 2.879 50 30 CFEARN C#Cc1cccc(NC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)c1 ZINC000095947394 185038184 /nfs/dbraw/zinc/03/81/84/185038184.db2.gz GJTKMENOJFIPKP-SJKOYZFVSA-N 0 0 293.322 2.835 50 30 CFEARN CCN(C[C@H](C)C#N)C(=O)Nc1ccc([N+](=O)[O-])c(C)c1 ZINC000095951640 185040213 /nfs/dbraw/zinc/04/02/13/185040213.db2.gz WROCZTWNFIDYIA-SNVBAGLBSA-N 0 0 290.323 2.917 50 30 CFEARN C=C(Br)CN1CCN(CC(F)F)[C@H](CC)C1 ZINC000095980460 185052825 /nfs/dbraw/zinc/05/28/25/185052825.db2.gz WXIHQNUSOQWRSA-SNVBAGLBSA-N 0 0 297.187 2.556 50 30 CFEARN C=CCN(C(=O)Nc1cccc([N+](=O)[O-])c1)C1CC1 ZINC000095983475 185053977 /nfs/dbraw/zinc/05/39/77/185053977.db2.gz RLEZFVKSGKVWGS-UHFFFAOYSA-N 0 0 261.281 2.777 50 30 CFEARN CCOc1ccccc1NC(=O)N1CCC[C@H](C#N)C1 ZINC000096138691 185105585 /nfs/dbraw/zinc/10/55/85/185105585.db2.gz GMRAJJUXZXAARU-GFCCVEGCSA-N 0 0 273.336 2.853 50 30 CFEARN CN(CC#N)Cc1c(Cl)cccc1N1CCCC1 ZINC000097033848 185156685 /nfs/dbraw/zinc/15/66/85/185156685.db2.gz FYUQGCREDURZGJ-UHFFFAOYSA-N 0 0 263.772 2.896 50 30 CFEARN N#Cc1ncn(Cc2csc(C3CCCC3)n2)c1C#N ZINC000126004105 187209824 /nfs/dbraw/zinc/20/98/24/187209824.db2.gz MRQJOSNEBWFXIN-UHFFFAOYSA-N 0 0 283.360 2.789 50 30 CFEARN CC1=CC[C@]2(CC#N)c3ccccc3C(=O)C(=O)[C@@H]2C1 ZINC000071778731 346923383 /nfs/dbraw/zinc/92/33/83/346923383.db2.gz UGRGYXKVSTVLAK-YOEHRIQHSA-N 0 0 265.312 2.960 50 30 CFEARN C=CCN(CC=C)C(=O)N[C@@H]1CC[C@@H](SC)C1 ZINC000074812350 347037070 /nfs/dbraw/zinc/03/70/70/347037070.db2.gz RUWXTVJRXMURMD-VXGBXAGGSA-N 0 0 254.399 2.654 50 30 CFEARN C/N=C1/NC(=O)/C(=C/c2ccc(Cl)cc2)S1 ZINC000075252607 347062052 /nfs/dbraw/zinc/06/20/52/347062052.db2.gz SKOJABWVSWOWCL-TWGQIWQCSA-N 0 0 252.726 2.530 50 30 CFEARN CC1(C)Cc2nc3sc(C#N)c(N)c3cc2CO1 ZINC000075270289 347062876 /nfs/dbraw/zinc/06/28/76/347062876.db2.gz CHEVMMLSLUPVAO-UHFFFAOYSA-N 0 0 259.334 2.601 50 30 CFEARN Cc1ccn(Cc2csc(-c3ccco3)n2)c(=O)c1C#N ZINC000097141187 185545571 /nfs/dbraw/zinc/54/55/71/185545571.db2.gz NSHAZHBIUGECEK-UHFFFAOYSA-N 0 0 297.339 2.793 50 30 CFEARN CCSc1cc(Cl)ccc1C(=O)NCC#N ZINC000097141884 185546553 /nfs/dbraw/zinc/54/65/53/185546553.db2.gz ZMOWQYKKJWMELB-UHFFFAOYSA-N 0 0 254.742 2.705 50 30 CFEARN C=C(C)COCCNC(=O)Nc1nc(C2CC2)cs1 ZINC000084670847 178912246 /nfs/dbraw/zinc/91/22/46/178912246.db2.gz NNKBBEDONKSAJT-UHFFFAOYSA-N 0 0 281.381 2.735 50 30 CFEARN C[C@@H](CNc1cc(C#N)ccc1C(F)(F)F)[S@](C)=O ZINC000128306000 187362670 /nfs/dbraw/zinc/36/26/70/187362670.db2.gz CHFRRTITTRVKTD-WPCRTTGESA-N 0 0 290.310 2.756 50 30 CFEARN Cc1cc([N+](=O)[O-])ccc1/N=C1\C(=O)Nc2ccccc21 ZINC000005540224 346211689 /nfs/dbraw/zinc/21/16/89/346211689.db2.gz JQTBEHBPXRDLFX-UHFFFAOYSA-N 0 0 281.271 2.976 50 30 CFEARN O=Cc1ccc(/C=C2\CN(C3CCCCC3)C(=O)C2=O)cc1 ZINC000006221076 346213919 /nfs/dbraw/zinc/21/39/19/346213919.db2.gz XLGQHNMJGJJTPB-XNTDXEJSSA-N 0 0 297.354 2.627 50 30 CFEARN Cc1ccc(C#N)c(N(C)CCOc2ccc(F)cc2)n1 ZINC000127594836 187318847 /nfs/dbraw/zinc/31/88/47/187318847.db2.gz GOUZCCWPXZBWMP-UHFFFAOYSA-N 0 0 285.322 2.916 50 30 CFEARN Cc1ccccc1NN=C1c2ccccc2NC1=O ZINC000085397602 179050173 /nfs/dbraw/zinc/05/01/73/179050173.db2.gz GNENHQKUQDNVBG-UHFFFAOYSA-N 0 0 251.289 2.763 50 30 CFEARN CCOC(=O)[C@@H]1O[C@]1(C)c1cccc(Br)c1 ZINC000085657694 179110347 /nfs/dbraw/zinc/11/03/47/179110347.db2.gz SWPUQKJOQHZAJP-CMPLNLGQSA-N 0 0 285.137 2.626 50 30 CFEARN C=CCN1Cc2cc(Br)ccc2O[C@@H](C)C1=O ZINC000064542493 346722817 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CC(C)(C)OC(=O)CCC(=O)Nc1ccc(F)cc1C#N ZINC000191917276 382703291 /nfs/dbraw/zinc/70/32/91/382703291.db2.gz GMZUNFTUOBMZMV-UHFFFAOYSA-N 0 0 292.310 2.758 50 30 CFEARN CC(C)c1nccn1C1CN(C(=O)c2cccc(C#N)c2)C1 ZINC000575548884 382773696 /nfs/dbraw/zinc/77/36/96/382773696.db2.gz HPOYURWIDIDHAN-UHFFFAOYSA-N 0 0 294.358 2.575 50 30 CFEARN C=C1CCCN(C(=O)[C@@H]2CCc3ccccc3O2)C1 ZINC000575606952 382775151 /nfs/dbraw/zinc/77/51/51/382775151.db2.gz PWYFHTRQAIIARN-HNNXBMFYSA-N 0 0 257.333 2.559 50 30 CFEARN CC(C)(C#N)c1ccc(NC(=O)/C=C\c2ccncn2)cc1 ZINC000222186981 382801290 /nfs/dbraw/zinc/80/12/90/382801290.db2.gz XYAJYCGCYYMYOE-FPLPWBNLSA-N 0 0 292.342 2.930 50 30 CFEARN C=CCC1(C(=O)N[C@@H](C)C[N@@H+]2CCC[C@H](C)C2)CCC1 ZINC000225357807 382814590 /nfs/dbraw/zinc/81/45/90/382814590.db2.gz JVPQROAZKXGOAP-GJZGRUSLSA-N 0 0 278.440 2.969 50 30 CFEARN C=CCN(C)C(=O)NCCC1Cc2ccccc2C1 ZINC000225417892 382815843 /nfs/dbraw/zinc/81/58/43/382815843.db2.gz KHRRWKQKCKJAIQ-UHFFFAOYSA-N 0 0 258.365 2.619 50 30 CFEARN 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CON=C(C)c1ccc(S(=O)(=O)C2CCCC2)cc1 ZINC000254615877 383469042 /nfs/dbraw/zinc/46/90/42/383469042.db2.gz NVOYGKILHOMBHI-UHFFFAOYSA-N 0 0 281.377 2.773 50 30 CFEARN Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NO ZINC000254628608 383469587 /nfs/dbraw/zinc/46/95/87/383469587.db2.gz FQPQCDCWEZMGBC-UHFFFAOYSA-N 0 0 270.336 2.589 50 30 CFEARN CC1=CC(=NNC(=S)NCCc2cccs2)CC1 ZINC000252517681 383417232 /nfs/dbraw/zinc/41/72/32/383417232.db2.gz OMKFYTVZOJEVGE-UHFFFAOYSA-N 0 0 279.434 2.851 50 30 CFEARN CC(COc1ccc2c3c(c(=O)oc2c1)CCC3)=NO ZINC000252590310 383420886 /nfs/dbraw/zinc/42/08/86/383420886.db2.gz AREHSBFXUSWZPZ-UHFFFAOYSA-N 0 0 273.288 2.511 50 30 CFEARN COc1cc(OC)c(OC)cc1/C=C\C(C)=NO ZINC000252598942 383421077 /nfs/dbraw/zinc/42/10/77/383421077.db2.gz DFCWQJWJDPGGCH-OEDRUEIKSA-N 0 0 251.282 2.576 50 30 CFEARN O=S(=O)(NN=Cc1ccccc1)c1ccc(Cl)cc1 ZINC000252615293 383422065 /nfs/dbraw/zinc/42/20/65/383422065.db2.gz JQRNBGABVOAGFV-UHFFFAOYSA-N 0 0 294.763 2.652 50 30 CFEARN C=CC[C@H](CC)NC(=O)NCc1cccc(C#N)c1 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COC(=O)C(Cl)=NNc1ccc(C(C)C)cc1 ZINC000097943442 533123341 /nfs/dbraw/zinc/12/33/41/533123341.db2.gz BUMLNPXBAALDKV-PTNGSMBKSA-N 0 0 254.717 2.947 50 30 CFEARN CCc1cnc(CN(C)c2snc(C)c2C#N)s1 ZINC000288231027 197032143 /nfs/dbraw/zinc/03/21/43/197032143.db2.gz FEHKNFQLGIMMPP-UHFFFAOYSA-N 0 0 278.406 2.979 50 30 CFEARN C=CC[C@@H]1S/C(=N/N=C/c2ccccc2Cl)NC1=O ZINC000005613158 260018605 /nfs/dbraw/zinc/01/86/05/260018605.db2.gz HKNRHFLCEZOVKL-UXYFDLPDSA-N 0 0 293.779 2.838 50 30 CFEARN Cc1nccn1CCCNc1ccc(Cl)c(C#N)n1 ZINC000096429578 256788390 /nfs/dbraw/zinc/78/83/90/256788390.db2.gz UUWSJPJXLWQPFO-UHFFFAOYSA-N 0 0 275.743 2.614 50 30 CFEARN CCC[C@@H](C#N)NC(=O)[C@H](C)Oc1ccccc1Cl ZINC000069595330 256878048 /nfs/dbraw/zinc/87/80/48/256878048.db2.gz QHGWYTTYLJWDOG-QWRGUYRKSA-N 0 0 280.755 2.916 50 30 CFEARN O=C1c2ccccc2N/C1=C1/Nc2ccccc2C1=O ZINC000100014196 296440506 /nfs/dbraw/zinc/44/05/06/296440506.db2.gz COHYTHOBJLSHDF-BUHFOSPRSA-N 0 0 262.268 2.815 50 30 aggregator,biogenic,in-vitro CFEARN Cc1onc(C#N)c1C(=O)Nc1cccc(Cl)c1 ZINC000001383439 169697096 /nfs/dbraw/zinc/69/70/96/169697096.db2.gz YHDWBKBAWAPPJH-UHFFFAOYSA-N 0 0 261.668 2.760 50 30 CFEARN COC(=O)c1cc(C#N)c(Oc2ccccc2OC)nc1C ZINC000001382960 169697118 /nfs/dbraw/zinc/69/71/18/169697118.db2.gz IILXTXAOCSYJQE-UHFFFAOYSA-N 0 0 298.298 2.849 50 30 CFEARN Cc1ccccc1-c1cc(NC(=O)c2cc(C#N)c[nH]2)n[nH]1 ZINC000095406898 184968988 /nfs/dbraw/zinc/96/89/88/184968988.db2.gz IFEMKLVKCWHEOT-UHFFFAOYSA-N 0 0 291.314 2.837 50 30 CFEARN C=CCNC(=O)N1CCC[C@H]1c1nnc(-c2ccccc2)[nH]1 ZINC000095455005 184991679 /nfs/dbraw/zinc/99/16/79/184991679.db2.gz UYGRKLUFUQEONE-ZDUSSCGKSA-N 0 0 297.362 2.504 50 30 CFEARN COc1ccc(C#N)cc1CN(C)CC(F)(F)F ZINC000096483125 533267827 /nfs/dbraw/zinc/26/78/27/533267827.db2.gz VLQBGXCMRTYHIA-UHFFFAOYSA-N 0 0 258.243 2.561 50 30 CFEARN COc1ccc(C(=O)C=CNCC(=O)c2ccccc2)cc1 ZINC000004955551 533272949 /nfs/dbraw/zinc/27/29/49/533272949.db2.gz RARUXGXNELHDTK-VAWYXSNFSA-N 0 0 295.338 2.864 50 30 CFEARN C[C@@H](Nc1cccc(NC(=O)CO)c1)c1ccc(C#N)cc1 ZINC000096437062 533559241 /nfs/dbraw/zinc/55/92/41/533559241.db2.gz WVDHEJYCIXFYAP-GFCCVEGCSA-N 0 0 295.342 2.662 50 30 CFEARN N#Cc1ccc(C(=O)N[C@@H]2CCc3ccccc32)cc1 ZINC000016471686 393481335 /nfs/dbraw/zinc/48/13/35/393481335.db2.gz CEHFVPQKPFZLHC-MRXNPFEDSA-N 0 0 262.312 2.976 50 30 CFEARN Cc1cc(F)ccc1NCC(=O)N[C@@](C)(C#N)C(C)C ZINC000015328174 393481404 /nfs/dbraw/zinc/48/14/04/393481404.db2.gz JABAFECWISCSTD-HNNXBMFYSA-N 0 0 277.343 2.601 50 30 CFEARN C=CCSc1nnc(NC(=O)c2ccco2)s1 ZINC000003407504 393455256 /nfs/dbraw/zinc/45/52/56/393455256.db2.gz JKFQODJGOZLIPK-UHFFFAOYSA-N 0 0 267.335 2.662 50 30 CFEARN Cc1cccn2c1nc(-c1ccc(F)c(F)c1)c(C#N)c2=O ZINC000003188282 393455418 /nfs/dbraw/zinc/45/54/18/393455418.db2.gz LPAWLPWCJTZERF-UHFFFAOYSA-N 0 0 297.264 2.820 50 30 CFEARN C[C@H]1S/C(=N\c2ccc(Br)cc2)NC1=O ZINC000006911607 393464253 /nfs/dbraw/zinc/46/42/53/393464253.db2.gz OMOVOALTOWJNSA-ZCFIWIBFSA-N 0 0 285.166 2.688 50 30 CFEARN 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CCC[C@@H](C#N)NC(=O)CCCC(=O)c1ccc(F)cc1 ZINC000058380007 393624258 /nfs/dbraw/zinc/62/42/58/393624258.db2.gz BXTNDVNBLUMQLV-AWEZNQCLSA-N 0 0 290.338 2.987 50 30 CFEARN C=CCN(C(=O)CSc1nnc(C)s1)C1CCCC1 ZINC000063883924 393629679 /nfs/dbraw/zinc/62/96/79/393629679.db2.gz IARKWMBAOCQCJJ-UHFFFAOYSA-N 0 0 297.449 2.896 50 30 CFEARN Cc1nc(CSCCC(=O)NC2(C#N)CCC2)cs1 ZINC000063476907 393629901 /nfs/dbraw/zinc/62/99/01/393629901.db2.gz OHGUNHMOKZMTTD-UHFFFAOYSA-N 0 0 295.433 2.637 50 30 CFEARN COc1ccc(CNC(=O)c2cccc(CC#N)c2)cc1C ZINC000069441473 393636334 /nfs/dbraw/zinc/63/63/34/393636334.db2.gz DOXVBHJXVPTTHX-UHFFFAOYSA-N 0 0 294.354 3.000 50 30 CFEARN CCC[C@H](C#N)NC(=O)CCOc1ccccc1Cl ZINC000069518489 393636993 /nfs/dbraw/zinc/63/69/93/393636993.db2.gz NPEOUFDZVIJSAF-LLVKDONJSA-N 0 0 280.755 2.917 50 30 CFEARN CCc1ccc([C@H](C)NS(=O)(=O)CCCC#N)cc1 ZINC000071897407 393640639 /nfs/dbraw/zinc/64/06/39/393640639.db2.gz BKZSRBIRYOZNEB-LBPRGKRZSA-N 0 0 280.393 2.533 50 30 CFEARN 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Cc1c(C(=O)/C=C\c2cnn(C)c2)cnn1-c1ccccc1 ZINC000096305322 393819575 /nfs/dbraw/zinc/81/95/75/393819575.db2.gz BUVHRBGJKARJGO-HJWRWDBZSA-N 0 0 292.342 2.810 50 30 CFEARN Cc1ccc(C(=O)/C=C\c2cnc(N3CCCC3)nc2)o1 ZINC000096305520 393819800 /nfs/dbraw/zinc/81/98/00/393819800.db2.gz GKVRKQPTIIYELK-WAYWQWQTSA-N 0 0 283.331 2.874 50 30 CFEARN C=CCOc1ccc(C(F)(F)F)cc1C(=O)NCC#N ZINC000096416957 393825912 /nfs/dbraw/zinc/82/59/12/393825912.db2.gz FAQQREDFGBVRBO-UHFFFAOYSA-N 0 0 284.237 2.524 50 30 CFEARN C=CCCN(c1ccc(Cl)cc1F)S(C)(=O)=O ZINC000096419518 393826980 /nfs/dbraw/zinc/82/69/80/393826980.db2.gz UTOYVHKRDSYNFY-UHFFFAOYSA-N 0 0 277.748 2.821 50 30 CFEARN C=CCCNc1cccc(C(=O)N2CCSCC2)c1 ZINC000096427555 393830669 /nfs/dbraw/zinc/83/06/69/393830669.db2.gz XQVPSIZCMQMANF-UHFFFAOYSA-N 0 0 276.405 2.864 50 30 CFEARN CC[C@H](CC#N)NC(=O)c1ccccc1OC1CC1 ZINC000287701616 394208329 /nfs/dbraw/zinc/20/83/29/394208329.db2.gz FYNSPMQULDSTQF-LLVKDONJSA-N 0 0 258.321 2.650 50 30 CFEARN N#Cc1cnccc1N1C[C@@H](c2ccccc2)[C@H](C#N)C1 ZINC000366176046 394240506 /nfs/dbraw/zinc/24/05/06/394240506.db2.gz CJHGNZQZUWBZKV-CVEARBPZSA-N 0 0 274.327 2.697 50 30 CFEARN N#Cc1ccc(N2CCC[C@@H](CO)C2)cc1C(F)(F)F ZINC000036227709 134812691 /nfs/dbraw/zinc/81/26/91/134812691.db2.gz ASXBZYSNXGYROJ-SNVBAGLBSA-N 0 0 284.281 2.786 50 30 CFEARN N#Cc1cccnc1N1CC=C(c2ccc(O)cc2)CC1 ZINC000084357651 135032990 /nfs/dbraw/zinc/03/29/90/135032990.db2.gz OKSGRJOAFRMVCT-UHFFFAOYSA-N 0 0 277.327 2.953 50 30 CFEARN Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)o1 ZINC000019805251 292029273 /nfs/dbraw/zinc/02/92/73/292029273.db2.gz CTSKFMRSRFSGHX-UHFFFAOYSA-N 0 0 253.305 2.983 50 30 CFEARN CC[C@H](C#N)C(=O)N[C@H]1c2ccccc2CC[C@@H]1C ZINC000585090464 395100273 /nfs/dbraw/zinc/10/02/73/395100273.db2.gz PKGVCTGVFZCJGV-YWPYICTPSA-N 0 0 256.349 2.976 50 30 CFEARN C#Cc1cccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc32)c1 ZINC000102378327 543103506 /nfs/dbraw/zinc/10/35/06/543103506.db2.gz IPTKRYLWHKAHBM-HNNXBMFYSA-N 0 0 290.322 2.732 50 30 CFEARN C=CCSCc1nc(CC(=O)Nc2ccccc2)no1 ZINC000044980525 397571456 /nfs/dbraw/zinc/57/14/56/397571456.db2.gz WKLLOJDQZCRUJB-UHFFFAOYSA-N 0 0 289.360 2.670 50 30 CFEARN C=CCNC(=O)Nc1ccc(C(=O)OCCCC)cc1 ZINC000048017763 397589098 /nfs/dbraw/zinc/58/90/98/397589098.db2.gz SWYIOAKJGNSKQW-UHFFFAOYSA-N 0 0 276.336 2.951 50 30 CFEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2[nH]c1=S ZINC000101283513 397593328 /nfs/dbraw/zinc/59/33/28/397593328.db2.gz MCIKSMXCYUFBOV-UHFFFAOYSA-N 0 0 296.421 2.548 50 30 CFEARN COc1ccc(/C=C\c2ccnc3c(C#N)cnn32)cc1 ZINC000012951817 286268926 /nfs/dbraw/zinc/26/89/26/286268926.db2.gz UREZKDMCGZKCHE-DJWKRKHSSA-N 0 0 276.299 2.780 50 30 CFEARN COc1ccc2c(c1)[C@@H](c1ccccc1)[C@@H](C=O)N2 ZINC000002172344 286425018 /nfs/dbraw/zinc/42/50/18/286425018.db2.gz NQDIUHFYUUWKBB-HZPDHXFCSA-N 0 0 253.301 2.820 50 30 CFEARN C=CCNC(=O)c1sc(=S)n(-c2ccccc2)c1N ZINC000002507787 169796939 /nfs/dbraw/zinc/79/69/39/169796939.db2.gz CMMVUDDFAVEBIJ-UHFFFAOYSA-N 0 0 291.401 2.766 50 30 CFEARN 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N#Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 ZINC000009996291 170393748 /nfs/dbraw/zinc/39/37/48/170393748.db2.gz JWCSDNODLHVROS-UHFFFAOYSA-N 0 0 291.354 2.555 50 30 CFEARN C[C@@H](Sc1ncccc1C#N)C(=O)Nc1nccs1 ZINC000010007797 170394952 /nfs/dbraw/zinc/39/49/52/170394952.db2.gz NLLIQXNFFRZVEV-MRVPVSSYSA-N 0 0 290.373 2.529 50 30 CFEARN O=C(/C=C/c1ccncc1)c1ccc([N+](=O)[O-])cc1 ZINC000012599053 170499975 /nfs/dbraw/zinc/49/99/75/170499975.db2.gz OYRATWHQQZLJES-LZCJLJQNSA-N 0 0 254.245 2.886 50 30 CFEARN Cc1nc2ccccc2n1CCNc1ccc(C#N)cn1 ZINC000012629088 170501284 /nfs/dbraw/zinc/50/12/84/170501284.db2.gz JHFGZBTVHZBSLS-UHFFFAOYSA-N 0 0 277.331 2.724 50 30 CFEARN Cc1cccc(C(=O)NCC#Cc2ccccc2)c1[N+](=O)[O-] ZINC000012733776 170506430 /nfs/dbraw/zinc/50/64/30/170506430.db2.gz AWYPWEAZHUXKLA-UHFFFAOYSA-N 0 0 294.310 2.685 50 30 CFEARN Cc1csc(C2=C(N)N(C3CCCCCC3)CC2=O)n1 ZINC000013684219 170577767 /nfs/dbraw/zinc/57/77/67/170577767.db2.gz WCVSEOAXQPYUIO-UHFFFAOYSA-N 0 0 291.420 2.686 50 30 CFEARN Oc1ccc(Br)cc1C=NNc1ccccn1 ZINC000015015490 170654129 /nfs/dbraw/zinc/65/41/29/170654129.db2.gz VQQMWAPCKOMOKF-NVNXTCNLSA-N 0 0 292.136 2.996 50 30 CFEARN CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(Cl)cc1 ZINC000015289557 170661612 /nfs/dbraw/zinc/66/16/12/170661612.db2.gz INOCSMBCWDQFDY-CQSZACIVSA-N 0 0 279.771 2.806 50 30 CFEARN N#Cc1ccc(C(=O)NCc2cccc(F)c2)cc1 ZINC000020369852 171167983 /nfs/dbraw/zinc/16/79/83/171167983.db2.gz FLUJNUUBHKSBME-UHFFFAOYSA-N 0 0 254.264 2.627 50 30 CFEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)c1ccnc(Cl)c1 ZINC000020535467 171241039 /nfs/dbraw/zinc/24/10/39/171241039.db2.gz APNZSHJWDTYJAI-NSHDSACASA-N 0 0 294.782 2.737 50 30 CFEARN Cc1nnc(NC(=O)[C@@H](C)N2CCC(C)CC2)s1 ZINC000020706575 171269976 /nfs/dbraw/zinc/26/99/76/171269976.db2.gz ZGPVJQNUEMSABF-SECBINFHSA-N 0 0 268.386 2.555 50 30 CFEARN C=CCNc1ccc(-c2nc(C)no2)cc1[N+](=O)[O-] ZINC000020897943 171278733 /nfs/dbraw/zinc/27/87/33/171278733.db2.gz HWGIEIWVAZTOFX-UHFFFAOYSA-N 0 0 260.253 2.551 50 30 CFEARN C=CCn1c2ccccc2nc1[C@H]1CCCN1C(C)=O ZINC000021787373 171323076 /nfs/dbraw/zinc/32/30/76/171323076.db2.gz DCCRTJMRKLIGHV-OAHLLOKOSA-N 0 0 269.348 2.906 50 30 CFEARN CN(CCC#N)C(=O)CCSc1ccccc1F ZINC000034652603 171847734 /nfs/dbraw/zinc/84/77/34/171847734.db2.gz QSSDVVQDYOOGME-UHFFFAOYSA-N 0 0 266.341 2.680 50 30 CFEARN CC1CCN(c2oc(-c3cccnc3)nc2C#N)CC1 ZINC000035672186 172344195 /nfs/dbraw/zinc/34/41/95/172344195.db2.gz XQMNADLEXCDSHX-UHFFFAOYSA-N 0 0 268.320 2.845 50 30 CFEARN C#Cc1cccc(NCc2nc(-c3ccco3)no2)c1 ZINC000040057097 174185851 /nfs/dbraw/zinc/18/58/51/174185851.db2.gz ZYQLYTAICQELIH-UHFFFAOYSA-N 0 0 265.272 2.923 50 30 CFEARN COCCN(Cc1ccccc1)C(=O)c1cccc(C#N)c1 ZINC000040458919 174269023 /nfs/dbraw/zinc/26/90/23/174269023.db2.gz XRWWHNSBLGWGBX-UHFFFAOYSA-N 0 0 294.354 2.847 50 30 CFEARN Cc1c2ccccc2oc1C(=O)Nc1c(C#N)cnn1C ZINC000040489224 174290586 /nfs/dbraw/zinc/29/05/86/174290586.db2.gz ARFCDRPFAVDWHU-UHFFFAOYSA-N 0 0 280.287 2.599 50 30 CFEARN C[C@@H](Cc1ccco1)NC(=O)c1ccc(C#N)cc1 ZINC000040510247 174304141 /nfs/dbraw/zinc/30/41/41/174304141.db2.gz BTRJZUXTTWBAQQ-NSHDSACASA-N 0 0 254.289 2.512 50 30 CFEARN N#Cc1ccc(NC(=O)NCc2ccccn2)cc1Cl ZINC000040526454 174314105 /nfs/dbraw/zinc/31/41/05/174314105.db2.gz LFVOSBZZIZHTBZ-UHFFFAOYSA-N 0 0 286.722 2.928 50 30 CFEARN Cc1nc2c(s1)CN([C@H](C#N)c1ccco1)CC2 ZINC000041194205 174509117 /nfs/dbraw/zinc/50/91/17/174509117.db2.gz UHBXRPUWAIAZAV-LLVKDONJSA-N 0 0 259.334 2.668 50 30 CFEARN CCOC(=O)c1nc(C)c(Br)c(C)c1C#N ZINC000043827594 175115083 /nfs/dbraw/zinc/11/50/83/175115083.db2.gz MKISKUFLWWXQOE-UHFFFAOYSA-N 0 0 283.125 2.509 50 30 CFEARN CN(C)c1ccccc1NC(=O)NCc1cccc(C#N)c1 ZINC000044081233 175141103 /nfs/dbraw/zinc/14/11/03/175141103.db2.gz OPATWXMBTGZZPC-UHFFFAOYSA-N 0 0 294.358 2.946 50 30 CFEARN Cc1ccccc1-c1csc2c1ncn(CC#N)c2=O ZINC000044166715 175148804 /nfs/dbraw/zinc/14/88/04/175148804.db2.gz PRUIUUVPDLKCOF-UHFFFAOYSA-N 0 0 281.340 2.957 50 30 CFEARN Cc1noc(C)c1CNc1snc(Cl)c1C#N 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176264821 /nfs/dbraw/zinc/26/48/21/176264821.db2.gz DFDTXLLZDMDLDR-AWEZNQCLSA-N 0 0 270.311 2.772 50 30 CFEARN CC[C@H](CO)Nc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000071872219 176284090 /nfs/dbraw/zinc/28/40/90/176284090.db2.gz BVXDUMNYCMLLSW-GFCCVEGCSA-N 0 0 294.358 2.850 50 30 CFEARN Cc1cc(C)n(C2CN(Cc3ccc(F)cc3C#N)C2)n1 ZINC000071880722 176287559 /nfs/dbraw/zinc/28/75/59/176287559.db2.gz IXWQGLZFQWEFMX-UHFFFAOYSA-N 0 0 284.338 2.568 50 30 CFEARN C=CCNC(=O)N(C)CCc1ccc(Br)cc1 ZINC000071882516 176288797 /nfs/dbraw/zinc/28/87/97/176288797.db2.gz GPYPHTUAIPOSQN-UHFFFAOYSA-N 0 0 297.196 2.819 50 30 CFEARN Cc1nn(C)cc1[C@H](C)Nc1ccc(C#N)cc1[N+](=O)[O-] ZINC000071904214 176295246 /nfs/dbraw/zinc/29/52/46/176295246.db2.gz WLOLWHHARLGUKF-VIFPVBQESA-N 0 0 285.307 2.682 50 30 CFEARN C[C@@H](CN1CCCC1=O)Nc1cc(Cl)ccc1C#N ZINC000071914501 176298482 /nfs/dbraw/zinc/29/84/82/176298482.db2.gz PDSXYQVWWQVHLO-JTQLQIEISA-N 0 0 277.755 2.634 50 30 CFEARN CCOC(=O)[C@@H](C)Sc1ccc(C#N)cc1F ZINC000071921882 176301107 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/nfs/dbraw/zinc/39/18/89/177391889.db2.gz INPDQHWTTYOKAR-SECBINFHSA-N 0 0 267.325 2.882 50 30 CFEARN COc1ccc2nc(NC(=O)C3(C#N)CCC3)sc2c1 ZINC000078818589 177393023 /nfs/dbraw/zinc/39/30/23/177393023.db2.gz YVYNBADSPRYCKG-UHFFFAOYSA-N 0 0 287.344 2.937 50 30 CFEARN C=CCOCCCC(=O)Nc1n[nH]c2cccc(F)c21 ZINC000079775259 177555829 /nfs/dbraw/zinc/55/58/29/177555829.db2.gz FEVJTGVYOXJTQQ-UHFFFAOYSA-N 0 0 277.299 2.623 50 30 CFEARN Cc1ccccc1COc1cccc(CC(=O)NCC#N)c1 ZINC000069918781 260263784 /nfs/dbraw/zinc/26/37/84/260263784.db2.gz ZBCSWQGTQUNDHP-UHFFFAOYSA-N 0 0 294.354 2.756 50 30 CFEARN CCc1cc(N2CCC[C@@H](C#N)C2)n2nc(C)c(C)c2n1 ZINC000072429060 260276336 /nfs/dbraw/zinc/27/63/36/260276336.db2.gz XOJLVENGLJRNGT-ZDUSSCGKSA-N 0 0 283.379 2.649 50 30 CFEARN CC(C)(C)OC(=O)N[C@@H]1C=CCCCC[C@@H]1C=O ZINC000072481753 260276528 /nfs/dbraw/zinc/27/65/28/260276528.db2.gz YSAIDHRQPYWOIY-VXGBXAGGSA-N 0 0 253.342 2.825 50 30 CFEARN CC[C@H](CC#N)NC(=O)c1cc(Br)cs1 ZINC000183936249 262000453 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50 30 CFEARN C/C(=N\c1cccc(N)n1)c1cc2ccccc2oc1=O ZINC000019203365 372149463 /nfs/dbraw/zinc/14/94/63/372149463.db2.gz DGMKLSZBUSWUIO-VCHYOVAHSA-N 0 0 279.299 2.911 50 30 CFEARN Fc1ccc(NC(=S)N/N=C/c2cccnc2)c(F)c1 ZINC000017022842 372126183 /nfs/dbraw/zinc/12/61/83/372126183.db2.gz VJGYMNBJGSCPTA-CAOOACKPSA-N 0 0 292.314 2.680 50 30 CFEARN O=C1C=C(Nc2nc[nH]n2)C[C@H](c2ccc(Cl)cc2)C1 ZINC000017027668 372126253 /nfs/dbraw/zinc/12/62/53/372126253.db2.gz BPRDVFOCQQWQNQ-JTQLQIEISA-N 0 0 288.738 2.901 50 30 CFEARN CCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017158822 372129724 /nfs/dbraw/zinc/12/97/24/372129724.db2.gz WPWSANGSIWAACK-XFFZJAGNSA-N 0 0 252.230 2.701 50 30 CFEARN CCc1nnc(NC(=O)[C@H](C)N2CCC(C)CC2)s1 ZINC000020019001 372220279 /nfs/dbraw/zinc/22/02/79/372220279.db2.gz TUHVFJAFDUEAJB-JTQLQIEISA-N 0 0 282.413 2.809 50 30 CFEARN CCc1nc(N2CCCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020828943 372239056 /nfs/dbraw/zinc/23/90/56/372239056.db2.gz JTFRLMISPSZMHQ-UHFFFAOYSA-N 0 0 285.391 2.967 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CC(=O)N1CCc2cc(NC(=O)C3(C#N)CCCC3)ccc21 ZINC000032410773 372440573 /nfs/dbraw/zinc/44/05/73/372440573.db2.gz IZWMICZWPOYNBK-UHFFFAOYSA-N 0 0 297.358 2.618 50 30 CFEARN C=CCn1nnc(NCc2cccc(Cl)c2Cl)n1 ZINC000032617067 372450633 /nfs/dbraw/zinc/45/06/33/372450633.db2.gz XTPWHRPJJNUREV-UHFFFAOYSA-N 0 0 284.150 2.778 50 30 CFEARN C#CC(CC)(CC)NC(=O)c1ccc(-n2cccn2)cc1 ZINC000032721326 372455951 /nfs/dbraw/zinc/45/59/51/372455951.db2.gz XGDKATLICBUOSQ-UHFFFAOYSA-N 0 0 281.359 2.794 50 30 CFEARN CN(Cc1ccccc1[N+](=O)[O-])C(=O)c1ccc(C#N)cc1 ZINC000032816855 372464017 /nfs/dbraw/zinc/46/40/17/372464017.db2.gz MYRHKLXCYPOOIQ-UHFFFAOYSA-N 0 0 295.298 2.739 50 30 CFEARN N#CCCn1c(=O)sc2cc(Br)ccc21 ZINC000034260854 372505630 /nfs/dbraw/zinc/50/56/30/372505630.db2.gz OUKLOOLPPPWUDP-UHFFFAOYSA-N 0 0 283.150 2.739 50 30 CFEARN CCc1nnc(NC(=O)[C@H](C)N2CCC[C@H](C)C2)s1 ZINC000036247469 372568691 /nfs/dbraw/zinc/56/86/91/372568691.db2.gz JTHPBHCPLODYQJ-UWVGGRQHSA-N 0 0 282.413 2.809 50 30 CFEARN 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2.859 50 30 CFEARN N#CCc1ccc(NC(=O)COc2ccccc2F)cc1 ZINC000005280800 170082249 /nfs/dbraw/zinc/08/22/49/170082249.db2.gz MUNXKXUFFCZVOY-UHFFFAOYSA-N 0 0 284.290 2.909 50 30 CFEARN N#CCCn1cnc2c(Cl)cc(Cl)cc2c1=O ZINC000005317013 170085120 /nfs/dbraw/zinc/08/51/20/170085120.db2.gz SJJNBIUZBXSMOY-UHFFFAOYSA-N 0 0 268.103 2.617 50 30 CFEARN C=CCNC(=S)N/N=C/c1ccc(C(C)C)cc1 ZINC000005453727 170100456 /nfs/dbraw/zinc/10/04/56/170100456.db2.gz LYAJFPXEFDPJHF-MHWRWJLKSA-N 0 0 261.394 2.794 50 30 CFEARN C(=NNc1nc2ccccc2[nH]1)c1ccc2nccnc2c1 ZINC000005455010 170100582 /nfs/dbraw/zinc/10/05/82/170100582.db2.gz ZLWXSULENSEXDR-VXLYETTFSA-N 0 0 288.314 2.952 50 30 CFEARN CC/N=C1\S/C(=C\c2ccccc2O)C(=O)N1CC ZINC000005464546 170101589 /nfs/dbraw/zinc/10/15/89/170101589.db2.gz GYBSOBRFYNUBMA-UXIXBDGISA-N 0 0 276.361 2.704 50 30 CFEARN N#Cc1cccc(C(=O)NCc2ccc(F)cc2)c1 ZINC000005466421 170101932 /nfs/dbraw/zinc/10/19/32/170101932.db2.gz DXYFWJCMLNMASY-UHFFFAOYSA-N 0 0 254.264 2.627 50 30 CFEARN C=C(C)CN1C(=S)N=NC1c1ccc([N+](=O)[O-])cc1 ZINC000005562479 170114276 /nfs/dbraw/zinc/11/42/76/170114276.db2.gz ALEVTQLBVLCLTK-UHFFFAOYSA-N 0 0 276.321 2.718 50 30 CFEARN Cc1n[nH]c(=S)n1N=Cc1cccc(Cl)c1 ZINC000005730843 170134408 /nfs/dbraw/zinc/13/44/08/170134408.db2.gz HZPJNCFRFKPROB-WUXMJOGZSA-N 0 0 252.730 2.785 50 30 CFEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000005868470 170149174 /nfs/dbraw/zinc/14/91/74/170149174.db2.gz MBHXDURQAWJVDR-CYBMUJFWSA-N 0 0 297.358 2.668 50 30 CFEARN COC(=O)c1c(NC(=O)CC#N)sc2c1CCCCC2 ZINC000006126348 170178649 /nfs/dbraw/zinc/17/86/49/170178649.db2.gz VXTWHMRKEIXPEJ-UHFFFAOYSA-N 0 0 292.360 2.656 50 30 CFEARN O=S(=O)(O/N=C1/CCCc2occc21)c1ccccc1 ZINC000006241552 170184736 /nfs/dbraw/zinc/18/47/36/170184736.db2.gz KDYZIRNIGWFEKL-SQFISAMPSA-N 0 0 291.328 2.726 50 30 CFEARN COc1ccc(C(=O)O/N=C(\C)c2nccs2)cc1 ZINC000006261799 170186183 /nfs/dbraw/zinc/18/61/83/170186183.db2.gz LZDAJNLKAUTBLD-OQLLNIDSSA-N 0 0 276.317 2.733 50 30 in-vitro CFEARN S=c1[nH]nc(NN=Cc2cccc(Br)c2)[nH]1 ZINC000006330567 170192203 /nfs/dbraw/zinc/19/22/03/170192203.db2.gz RDXFVLSHWKMULQ-VZUCSPMQSA-N 0 0 298.169 2.676 50 30 CFEARN C=CCn1c([C@H](C)NC(=O)c2cccs2)n[nH]c1=S ZINC000006556174 170212811 /nfs/dbraw/zinc/21/28/11/170212811.db2.gz NSEYUDBAPWGUMK-QMMMGPOBSA-N 0 0 294.405 2.679 50 30 CFEARN COc1ccc(CCNC(C)=CC(=O)C(F)(F)F)cc1 ZINC000006652042 170222468 /nfs/dbraw/zinc/22/24/68/170222468.db2.gz DSLWFDRYGLPEDH-MDZDMXLPSA-N 0 0 287.281 2.863 50 30 CFEARN C=CCSc1nnc(NC(=O)C2CCC2)s1 ZINC000006706228 170230734 /nfs/dbraw/zinc/23/07/34/170230734.db2.gz OSQHRMXGGYVCCL-UHFFFAOYSA-N 0 0 255.368 2.555 50 30 CFEARN C#CCOc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000006746515 170239154 /nfs/dbraw/zinc/23/91/54/170239154.db2.gz QXMCTOLPXKRJOH-UHFFFAOYSA-N 0 0 276.295 2.823 50 30 CFEARN COC(=O)CSc1nc(-c2ccccc2)nc(C)c1C#N ZINC000006764374 170242052 /nfs/dbraw/zinc/24/20/52/170242052.db2.gz VEHBSLOCWATFGQ-UHFFFAOYSA-N 0 0 299.355 2.589 50 30 CFEARN N#Cc1cccc(C(=O)NCc2ccccc2F)c1 ZINC000006881743 170252104 /nfs/dbraw/zinc/25/21/04/170252104.db2.gz GCBVLDITLAWONX-UHFFFAOYSA-N 0 0 254.264 2.627 50 30 CFEARN Cc1cccc(NC(=O)CSc2ncccc2C#N)c1 ZINC000007051420 170264049 /nfs/dbraw/zinc/26/40/49/170264049.db2.gz QNMBAMUPELWVQN-UHFFFAOYSA-N 0 0 283.356 2.993 50 30 CFEARN N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1 ZINC000007051371 170264579 /nfs/dbraw/zinc/26/45/79/170264579.db2.gz VEYDJJSXMYQQED-UHFFFAOYSA-N 0 0 287.319 2.823 50 30 CFEARN Cc1sc(NC(=O)C2CC2)c(C(=O)O[C@@H](C)C#N)c1C ZINC000007283539 170276478 /nfs/dbraw/zinc/27/64/78/170276478.db2.gz YEEFQBGAQOVZCY-ZETCQYMHSA-N 0 0 292.360 2.782 50 30 CFEARN Cc1cc(C(=O)OCC#N)c(C)n1Cc1ccccc1 ZINC000007575049 170291112 /nfs/dbraw/zinc/29/11/12/170291112.db2.gz OQXYPFKCJCRORF-UHFFFAOYSA-N 0 0 268.316 2.834 50 30 CFEARN Cc1nc(NC(=O)c2cccc(C#N)c2)sc1C ZINC000007685590 170297098 /nfs/dbraw/zinc/29/70/98/170297098.db2.gz OIRCLFVFFAMCHO-UHFFFAOYSA-N 0 0 257.318 2.884 50 30 CFEARN CCCC(=O)OCC(=O)Nc1c(C#N)oc2ccccc21 ZINC000007737923 170299651 /nfs/dbraw/zinc/29/96/51/170299651.db2.gz VMOGAZXTPZSOTB-UHFFFAOYSA-N 0 0 286.287 2.586 50 30 CFEARN N#Cc1ccsc1NC(=O)Cc1ccccc1F ZINC000007796913 170303668 /nfs/dbraw/zinc/30/36/68/170303668.db2.gz ZLOLCWQQUYQMND-UHFFFAOYSA-N 0 0 260.293 2.940 50 30 CFEARN CC(=O)c1ccccc1NC(=O)CNc1cccc(C#N)c1 ZINC000007974322 170311024 /nfs/dbraw/zinc/31/10/24/170311024.db2.gz CLMYJFORZIKKPG-UHFFFAOYSA-N 0 0 293.326 2.811 50 30 CFEARN N#Cc1cccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000007974241 170311129 /nfs/dbraw/zinc/31/11/29/170311129.db2.gz YXSWZSGFCGCPEW-UHFFFAOYSA-N 0 0 296.286 2.517 50 30 CFEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1ccco1 ZINC000008197323 170324007 /nfs/dbraw/zinc/32/40/07/170324007.db2.gz PWWQYGGDRHPHDD-LBPRGKRZSA-N 0 0 283.331 2.610 50 30 CFEARN COc1ccc(C(=O)C=CNc2ccccn2)cc1 ZINC000008581353 170341726 /nfs/dbraw/zinc/34/17/26/170341726.db2.gz NAEFYWMYNOBNRM-LUAWRHEFSA-N 0 0 254.289 2.899 50 30 CFEARN C=CCNC(=O)Cc1csc(-c2ccc(OC)cc2)n1 ZINC000008734441 170351975 /nfs/dbraw/zinc/35/19/75/170351975.db2.gz DDIGTZANNWLCQN-UHFFFAOYSA-N 0 0 288.372 2.663 50 30 CFEARN Cc1cccc(-c2nnc(SCCC#N)n2C)c1 ZINC000008735832 170352101 /nfs/dbraw/zinc/35/21/01/170352101.db2.gz XBFKMDLUSDPZKL-UHFFFAOYSA-N 0 0 258.350 2.796 50 30 CFEARN C=CCOc1cccc(NC(=O)c2ccncc2)c1 ZINC000008904968 170358168 /nfs/dbraw/zinc/35/81/68/170358168.db2.gz FLKPVGHXJMUEBB-UHFFFAOYSA-N 0 0 254.289 2.899 50 30 CFEARN COC(=O)c1ccc(OCc2cccc(C#N)c2)c(OC)c1 ZINC000008921613 170358897 /nfs/dbraw/zinc/35/88/97/170358897.db2.gz VJKLFWWPGMPFET-UHFFFAOYSA-N 0 0 297.310 2.932 50 30 CFEARN Cc1ccc(C2N=NC(=S)N2N=Cc2cccn2C)cc1 ZINC000008969441 170359816 /nfs/dbraw/zinc/35/98/16/170359816.db2.gz BVSXCOIWZOLMEW-MHWRWJLKSA-N 0 0 297.387 2.763 50 30 CFEARN CC(=O)SCC(=O)[C@@H](C#N)c1nc2ccccc2s1 ZINC000009452488 170377308 /nfs/dbraw/zinc/37/73/08/170377308.db2.gz SSEVHGUKMVOHRD-SECBINFHSA-N 0 0 290.369 2.752 50 30 CFEARN C=CCSc1nc2ccccc2c2nc(C)nn21 ZINC000009575251 170381882 /nfs/dbraw/zinc/38/18/82/170381882.db2.gz IQAGTOITNKPMPP-UHFFFAOYSA-N 0 0 256.334 2.864 50 30 CFEARN C[C@H](C#N)OC(=O)/C=C/c1ccc2ccccc2n1 ZINC000009630734 170383648 /nfs/dbraw/zinc/38/36/48/170383648.db2.gz WZFDBQMQTFJAEL-ANYFNZRUSA-N 0 0 252.273 2.703 50 30 CFEARN C[C@H](SC1=NCCS1)C(=O)NC1(C#N)CCCCC1 ZINC000010022973 170395453 /nfs/dbraw/zinc/39/54/53/170395453.db2.gz ZKDBZSRRCJSGMX-JTQLQIEISA-N 0 0 297.449 2.554 50 30 CFEARN CCn1cc(-c2cc(C(F)(F)F)n(CCC#N)n2)cn1 ZINC000012394910 170484131 /nfs/dbraw/zinc/48/41/31/170484131.db2.gz QWTDHHXZSWDPOO-UHFFFAOYSA-N 0 0 283.257 2.699 50 30 CFEARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccnc1 ZINC000012585523 170499083 /nfs/dbraw/zinc/49/90/83/170499083.db2.gz DFXQMCHHZQLWHB-VMPITWQZSA-N 0 0 254.245 2.886 50 30 CFEARN N#CCc1ccc(NC(=O)CNc2cccc(F)c2)cc1 ZINC000012616279 170501077 /nfs/dbraw/zinc/50/10/77/170501077.db2.gz JLFFYZIPHZDXIV-UHFFFAOYSA-N 0 0 283.306 2.942 50 30 CFEARN N#Cc1cccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)c1 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2.781 50 30 CFEARN C[C@H](C1CC1)N(C)C(=O)/C=C/c1cccc(C#N)c1 ZINC000027617663 372345233 /nfs/dbraw/zinc/34/52/33/372345233.db2.gz JKEKFDJEAPIJSP-UVMWJGKXSA-N 0 0 254.333 2.828 50 30 CFEARN C=CCNC(=O)[C@H](C)Nc1ccc2nc(C)sc2c1 ZINC000028876716 372371099 /nfs/dbraw/zinc/37/10/99/372371099.db2.gz DALKWIXBDBSDSN-VIFPVBQESA-N 0 0 275.377 2.707 50 30 CFEARN Oc1cccc(/C=N\N2CCN(c3ccccc3)CC2)c1 ZINC000031841347 372419170 /nfs/dbraw/zinc/41/91/70/372419170.db2.gz IAHBIDVTYVCLIU-JXAWBTAJSA-N 0 0 281.359 2.548 50 30 CFEARN COc1ccccc1CCNc1nnc(C)c(C)c1C#N ZINC000029374301 372377670 /nfs/dbraw/zinc/37/76/70/372377670.db2.gz QNBUIGLVTRLUSN-UHFFFAOYSA-N 0 0 282.347 2.628 50 30 CFEARN CC(C)[C@@](C)(C#N)NC(=O)CNc1cccc(Cl)c1 ZINC000030285502 372391964 /nfs/dbraw/zinc/39/19/64/372391964.db2.gz RQARBRUVIGRNJU-CQSZACIVSA-N 0 0 279.771 2.806 50 30 CFEARN Cc1ccc(C)c(NCC(=O)NC2(C#N)CCCC2)c1 ZINC000030283733 372392196 /nfs/dbraw/zinc/39/21/96/372392196.db2.gz LJRMKSGNBQRBFV-UHFFFAOYSA-N 0 0 271.364 2.668 50 30 CFEARN Cc1ccc(C)c(NCC(=O)N[C@](C)(C#N)C2CC2)c1 ZINC000030283721 372392332 /nfs/dbraw/zinc/39/23/32/372392332.db2.gz RLMXMVRRFRHIEV-MRXNPFEDSA-N 0 0 271.364 2.524 50 30 CFEARN Oc1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1 ZINC000032620355 372450475 /nfs/dbraw/zinc/45/04/75/372450475.db2.gz XLKCAXYXWZYWBO-JXAWBTAJSA-N 0 0 281.359 2.548 50 30 CFEARN CC(C)[C@@](C)(C#N)NC(=O)c1cncc(Br)c1 ZINC000032735980 372456840 /nfs/dbraw/zinc/45/68/40/372456840.db2.gz KBPGATIJMOJMSA-GFCCVEGCSA-N 0 0 296.168 2.512 50 30 CFEARN C=C(C)CSc1nncn1-c1cccc(NC(C)=O)c1 ZINC000032778421 372463299 /nfs/dbraw/zinc/46/32/99/372463299.db2.gz WEKSZEMHUFIKFN-UHFFFAOYSA-N 0 0 288.376 2.894 50 30 CFEARN C[C@@H](Cc1ccco1)NC(=O)c1cccc(C#N)c1 ZINC000033207176 372486123 /nfs/dbraw/zinc/48/61/23/372486123.db2.gz DXBJLWUBYCXGBQ-NSHDSACASA-N 0 0 254.289 2.512 50 30 CFEARN CCCCCCC[C@@H]1NC(=O)NC(C)=C1C(=O)OCC ZINC000033355599 372493156 /nfs/dbraw/zinc/49/31/56/372493156.db2.gz OEHIPDDJVBGKTR-LBPRGKRZSA-N 0 0 282.384 2.865 50 30 CFEARN 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COc1c(C)cnc(CNc2nnc(C)c(C)c2C#N)c1C ZINC000050953297 373385473 /nfs/dbraw/zinc/38/54/73/373385473.db2.gz DICIJQABUKZQFF-UHFFFAOYSA-N 0 0 297.362 2.598 50 30 CFEARN C=C(C)CN(CC)C(=O)c1ccc(OC)c(OC)c1OC ZINC000057157828 373581507 /nfs/dbraw/zinc/58/15/07/373581507.db2.gz WWJUAQTTXIMWLF-UHFFFAOYSA-N 0 0 293.363 2.751 50 30 CFEARN N#Cc1cccc(CN2CCN(c3ccccc3O)CC2)c1 ZINC000057312421 373585886 /nfs/dbraw/zinc/58/58/86/373585886.db2.gz YCFAJVKKFMNCRM-UHFFFAOYSA-N 0 0 293.370 2.586 50 30 CFEARN CN(C(=O)c1ccc(C#N)cc1)c1nc2ccccc2o1 ZINC000057536041 373595937 /nfs/dbraw/zinc/59/59/37/373595937.db2.gz PYIDWQBOUMQGCR-UHFFFAOYSA-N 0 0 277.283 2.976 50 30 CFEARN CCN(C(=O)OC(C)(C)C)[C@H](C#N)c1cccnc1 ZINC000058038194 373624512 /nfs/dbraw/zinc/62/45/12/373624512.db2.gz QUFUPCQZSGECCQ-GFCCVEGCSA-N 0 0 261.325 2.903 50 30 CFEARN N#C[C@@H](C(=O)C1=Cc2ccccc2OC1)c1ccccn1 ZINC000058265635 373638982 /nfs/dbraw/zinc/63/89/82/373638982.db2.gz GAIBUFPTLHCZLU-CQSZACIVSA-N 0 0 276.295 2.734 50 30 CFEARN CCN(C[C@H](C)C#N)C(=O)Cc1ccc2c(c1)CCC2 ZINC000058296991 373643239 /nfs/dbraw/zinc/64/32/39/373643239.db2.gz VPZRXKIIGUAIRP-CYBMUJFWSA-N 0 0 270.376 2.726 50 30 CFEARN CCN(C[C@H](C)C#N)C(=O)CCc1ccc(F)cc1 ZINC000058392265 373652830 /nfs/dbraw/zinc/65/28/30/373652830.db2.gz HJSYNJYDFVSARK-GFCCVEGCSA-N 0 0 262.328 2.766 50 30 CFEARN CN(CC#N)C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000058391529 373653067 /nfs/dbraw/zinc/65/30/67/373653067.db2.gz VCDCNLLZRYAWLV-UHFFFAOYSA-N 0 0 257.120 2.518 50 30 CFEARN C=C(C)CN(CC)C(=O)/C=C/c1csc(C)n1 ZINC000058412450 373654724 /nfs/dbraw/zinc/65/47/24/373654724.db2.gz NSLDCRWIWZFWJY-VOTSOKGWSA-N 0 0 250.367 2.889 50 30 CFEARN N#Cc1ccc(N[C@H](CO)c2ccccc2)c([N+](=O)[O-])c1 ZINC000063001361 373780592 /nfs/dbraw/zinc/78/05/92/373780592.db2.gz WAXFWOXQDJKNSY-CQSZACIVSA-N 0 0 283.287 2.612 50 30 CFEARN CCC[C@H](C#N)NC(=O)Cc1c[nH]c2ccccc12 ZINC000065577101 373889236 /nfs/dbraw/zinc/88/92/36/373889236.db2.gz GDUXMEGUTRBHDT-GFCCVEGCSA-N 0 0 255.321 2.519 50 30 CFEARN C=CCn1ccc2ccn(Cc3c(C)noc3C)c(=O)c21 ZINC000065224764 373849842 /nfs/dbraw/zinc/84/98/42/373849842.db2.gz BBGOIFKPCJFLNA-UHFFFAOYSA-N 0 0 283.331 2.642 50 30 CFEARN CCn1cc(C2CCN(c3ccc(C#N)cn3)CC2)cn1 ZINC000065473744 373877889 /nfs/dbraw/zinc/87/78/89/373877889.db2.gz YRLTYADKXPYLJY-UHFFFAOYSA-N 0 0 281.363 2.554 50 30 CFEARN N#CCCN1CCO[C@@H](c2ccc(F)c(Cl)c2)C1 ZINC000066845481 373958836 /nfs/dbraw/zinc/95/88/36/373958836.db2.gz DCDNQYWBPMSMBX-CYBMUJFWSA-N 0 0 268.719 2.766 50 30 CFEARN CCCNc1ncc(-c2cc(C3CC3)nc(N)c2C#N)cn1 ZINC000067727429 373997680 /nfs/dbraw/zinc/99/76/80/373997680.db2.gz FKZSGQWTNKMYMU-UHFFFAOYSA-N 0 0 294.362 2.692 50 30 CFEARN CC(C)c1cc(-c2ccc(O)c(O)c2)c(C#N)c(N)n1 ZINC000067805607 374005011 /nfs/dbraw/zinc/00/50/11/374005011.db2.gz ZXRNWVXQMWJQQT-UHFFFAOYSA-N 0 0 269.304 2.737 50 30 CFEARN CCSc1ncc(-c2cc(C3CC3)nc(N)c2C#N)cn1 ZINC000067804249 374005062 /nfs/dbraw/zinc/00/50/62/374005062.db2.gz LZQAZADRAXTTSN-UHFFFAOYSA-N 0 0 297.387 2.982 50 30 CFEARN N#Cc1c(N)nc2c(c1[C@H]1CCOC1)CCCCCC2 ZINC000067490521 373981733 /nfs/dbraw/zinc/98/17/33/373981733.db2.gz BIILYJDCXWRVIL-NSHDSACASA-N 0 0 271.364 2.698 50 30 CFEARN COc1nccc(-c2cccc(NC(C)=O)c2)c1C#N ZINC000067654681 373989693 /nfs/dbraw/zinc/98/96/93/373989693.db2.gz MPVHPXOFXWDZQD-UHFFFAOYSA-N 0 0 267.288 2.587 50 30 CFEARN COc1ccc(-c2cccc(C#N)n2)c(OC)c1OC ZINC000067691254 373993811 /nfs/dbraw/zinc/99/38/11/373993811.db2.gz QCMPSDLIBXZFPW-UHFFFAOYSA-N 0 0 270.288 2.646 50 30 CFEARN CC(=O)N[C@H](C#N)c1ccc(OCc2ccccc2)cc1 ZINC000069616948 374079023 /nfs/dbraw/zinc/07/90/23/374079023.db2.gz IEOTWEPVCSONQU-QGZVFWFLSA-N 0 0 280.327 2.966 50 30 CFEARN N#Cc1ccc(OCCn2nccc2-c2ccncc2)cc1 ZINC000068777044 374039084 /nfs/dbraw/zinc/03/90/84/374039084.db2.gz INAQEIZFFVJHBZ-UHFFFAOYSA-N 0 0 290.326 2.896 50 30 CFEARN CN(CC[S@@](=O)c1ccccc1)Cc1cccc(C#N)c1 ZINC000069580656 374077278 /nfs/dbraw/zinc/07/72/78/374077278.db2.gz WNDCLFGLUBFRQH-NRFANRHFSA-N 0 0 298.411 2.798 50 30 CFEARN CC(C)[C@@](C)(C#N)NC(=O)Cn1cc(-c2ccccc2)cn1 ZINC000069704733 374087112 /nfs/dbraw/zinc/08/71/12/374087112.db2.gz FYJDPXSSVQKNDR-QGZVFWFLSA-N 0 0 296.374 2.605 50 30 CFEARN CONC(=O)c1cccc(Oc2ccc(C#N)cc2)c1 ZINC000069699089 374087216 /nfs/dbraw/zinc/08/72/16/374087216.db2.gz FCMXBQHHLIFVOY-UHFFFAOYSA-N 0 0 268.272 2.642 50 30 CFEARN C[C@H](CC#N)N(C)C(=O)c1sccc1Br ZINC000069892739 374107350 /nfs/dbraw/zinc/10/73/50/374107350.db2.gz CBKVIMVOQBVJIG-SSDOTTSWSA-N 0 0 287.182 2.885 50 30 CFEARN C=CCNC(=O)Nc1nnc(-c2ccc(C)c(C)c2)o1 ZINC000070655604 374201378 /nfs/dbraw/zinc/20/13/78/374201378.db2.gz TXMZIPKYCLOEKM-UHFFFAOYSA-N 0 0 272.308 2.661 50 30 CFEARN CCN(Cc1ccccc1F)C(=O)c1ccc(C#N)nc1 ZINC000071763020 374221034 /nfs/dbraw/zinc/22/10/34/374221034.db2.gz WJKCXUZAHGQHOK-UHFFFAOYSA-N 0 0 283.306 2.755 50 30 CFEARN CCNC(=O)NC1CCC(Oc2ccccc2C#N)CC1 ZINC000078984466 374578357 /nfs/dbraw/zinc/57/83/57/374578357.db2.gz XJBAVNZYGKWZSM-UHFFFAOYSA-N 0 0 287.363 2.567 50 30 CFEARN Cc1ccc(C(=O)NC(C)(C)C#N)cc1Br ZINC000078974372 374578949 /nfs/dbraw/zinc/57/89/49/374578949.db2.gz UPHZQDGHCWVOMG-UHFFFAOYSA-N 0 0 281.153 2.790 50 30 CFEARN CSC[C@@](C)(O)CNc1ccc(Cl)cc1C#N ZINC000079017134 374583132 /nfs/dbraw/zinc/58/31/32/374583132.db2.gz JVNVWABPKNAWPW-LBPRGKRZSA-N 0 0 270.785 2.738 50 30 CFEARN C=CCNC(=O)NC[C@H](OC)c1cccc(Cl)c1 ZINC000080630526 374665352 /nfs/dbraw/zinc/66/53/52/374665352.db2.gz FIGIOSUMBLQAHK-LBPRGKRZSA-N 0 0 268.744 2.513 50 30 CFEARN C#CCNC(=O)N(CC)Cc1cccc(-c2ccncc2)c1 ZINC000084777538 374789878 /nfs/dbraw/zinc/78/98/78/374789878.db2.gz TWFWHDWMFLQZTH-UHFFFAOYSA-N 0 0 293.370 2.913 50 30 CFEARN CN(CC#N)C(=O)[C@H]1C[C@@H]1c1cccc2ccccc21 ZINC000089335294 374896741 /nfs/dbraw/zinc/89/67/41/374896741.db2.gz WJVUVQMRBUKMQF-CVEARBPZSA-N 0 0 264.328 2.925 50 30 CFEARN N#CCCN(C[C@H]1CCOC1)C(=O)c1cccc2[nH]ccc21 ZINC000088426474 374846283 /nfs/dbraw/zinc/84/62/83/374846283.db2.gz SDTBSJGWHIJXMZ-CYBMUJFWSA-N 0 0 297.358 2.560 50 30 CFEARN 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376940464 /nfs/dbraw/zinc/94/04/64/376940464.db2.gz BBNJONYDDAVLOT-UHFFFAOYSA-N 0 0 284.294 2.756 50 30 CFEARN Cc1cc(C#N)ccc1C(=O)N1CC[C@@H](OCC(C)C)C1 ZINC000130079390 377507774 /nfs/dbraw/zinc/50/77/74/377507774.db2.gz WWTBIZLWPLTSOK-OAHLLOKOSA-N 0 0 286.375 2.754 50 30 CFEARN C=CCNC(=O)Nc1nnc(-c2ccc(OC)cc2)s1 ZINC000130809017 377616344 /nfs/dbraw/zinc/61/63/44/377616344.db2.gz ZLEBRBAFOAOESG-UHFFFAOYSA-N 0 0 290.348 2.521 50 30 CFEARN COC(=O)c1sc(NC(=O)CCCCC(N)=O)nc1C ZINC000330032272 378519980 /nfs/dbraw/zinc/51/99/80/378519980.db2.gz KPPIZNKVKGGTQS-UHFFFAOYSA-N 0 0 299.352 2.922 50 30 CFEARN N#Cc1nccnc1N[C@H]1CCO[C@H](c2ccccc2)C1 ZINC000160572799 378782911 /nfs/dbraw/zinc/78/29/11/378782911.db2.gz XUXXVSGTXSCKKA-ZFWWWQNUSA-N 0 0 280.331 2.680 50 30 CFEARN CCn1c2ccccc2nc1[C@H](C)Nc1ccc(C#N)nn1 ZINC000162152375 378897688 /nfs/dbraw/zinc/89/76/88/378897688.db2.gz HHAZUUOUNMUHOX-NSHDSACASA-N 0 0 292.346 2.891 50 30 CFEARN CN(CCC#N)c1ncc(Cl)cc1Br ZINC000162760498 378931198 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Cc1cc(C)n(Cc2ccc(F)cc2)c(=O)c1C#N ZINC000003029831 291862128 /nfs/dbraw/zinc/86/21/28/291862128.db2.gz OBSDHHNINXNDAV-UHFFFAOYSA-N 0 0 256.280 2.524 50 30 CFEARN N#Cc1ccnc(N[C@H]2CCOC3(CCCC3)C2)c1 ZINC000283778842 385498745 /nfs/dbraw/zinc/49/87/45/385498745.db2.gz PZVNDLFLFLCVAJ-ZDUSSCGKSA-N 0 0 257.337 2.857 50 30 CFEARN Cc1noc(C)c1C[C@@H](C)Nc1snc(C)c1C#N ZINC000287181019 385797164 /nfs/dbraw/zinc/79/71/64/385797164.db2.gz GSYYZPBKLCSMSK-SSDOTTSWSA-N 0 0 276.365 2.971 50 30 CFEARN COc1cc(C(=O)/C=C\c2cnc3ccccn23)ccc1O ZINC000096297567 256774028 /nfs/dbraw/zinc/77/40/28/256774028.db2.gz APQCWFCRVOLNRU-VURMDHGXSA-N 0 0 294.310 2.945 50 30 CFEARN CC(C)(C)c1ncc(/C=C/C(=O)NC2(C#N)CC2)s1 ZINC000096431075 256787874 /nfs/dbraw/zinc/78/78/74/256787874.db2.gz URQZHFQGCYMSPL-SNAWJCMRSA-N 0 0 275.377 2.626 50 30 CFEARN CCC[C@H](C#N)NC(=O)[C@@H](C)Oc1ccccc1Cl ZINC000069595328 256878001 /nfs/dbraw/zinc/87/80/01/256878001.db2.gz QHGWYTTYLJWDOG-GHMZBOCLSA-N 0 0 280.755 2.916 50 30 CFEARN O=C(C[C@@H]1C=CCCC1)NC[C@H]1CCCS(=O)(=O)C1 ZINC000329240856 227374722 /nfs/dbraw/zinc/37/47/22/227374722.db2.gz RHNHHMNTDZQUQC-CHWSQXEVSA-N 0 0 285.409 2.514 50 30 CFEARN Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1 ZINC000000547723 169666118 /nfs/dbraw/zinc/66/61/18/169666118.db2.gz GYMSNJNCODEXOC-GZTJUZNOSA-N 0 0 263.300 2.587 50 30 CFEARN Cc1c(C#N)c2ccccc2n1CC(=O)NC1CCCC1 ZINC000000555499 169667672 /nfs/dbraw/zinc/66/76/72/169667672.db2.gz WTGJHBLUOLFMBO-UHFFFAOYSA-N 0 0 281.359 2.880 50 30 CFEARN COC(=O)c1cc(C#N)c(Oc2ccc(OC)cc2)nc1C ZINC000001382955 169697280 /nfs/dbraw/zinc/69/72/80/169697280.db2.gz DXPBGLFCLKCOFV-UHFFFAOYSA-N 0 0 298.298 2.849 50 30 CFEARN N#Cc1ccc([N+](=O)[O-])cc1Nc1ccc(OCCO)cc1 ZINC000095407609 184969909 /nfs/dbraw/zinc/96/99/09/184969909.db2.gz YWMPDEYBTWNLRX-UHFFFAOYSA-N 0 0 299.286 2.581 50 30 CFEARN C[C@H](C(=O)Nc1cnn(CC#N)c1)c1ccc(Cl)s1 ZINC000095408448 184970011 /nfs/dbraw/zinc/97/00/11/184970011.db2.gz SOPAGEXHHXHNMA-QMMMGPOBSA-N 0 0 294.767 2.864 50 30 CFEARN C#C[C@H](NC(=O)Nc1cnn(Cc2ccccc2)c1)C(C)C ZINC000253425822 533332202 /nfs/dbraw/zinc/33/22/02/533332202.db2.gz WCLMLGQLEWICHL-INIZCTEOSA-N 0 0 296.374 2.711 50 30 CFEARN C#Cc1cccc(N(Cc2ccncc2)C(=O)[C@@H](C)OC)c1 ZINC000193553225 533347256 /nfs/dbraw/zinc/34/72/56/533347256.db2.gz NEOUGVKRUPRUBM-CQSZACIVSA-N 0 0 294.354 2.631 50 30 CFEARN COc1cc(/C=C\C(=O)NC(C)(C)C)ccc1OCC#N ZINC000096571288 533476713 /nfs/dbraw/zinc/47/67/13/533476713.db2.gz IRAUVZRLJOXUHA-VURMDHGXSA-N 0 0 288.347 2.525 50 30 CFEARN Cc1cc(C(F)(F)F)ccc1CNC(=O)CC#N ZINC000190487884 130111047 /nfs/dbraw/zinc/11/10/47/130111047.db2.gz WXEJALVBKZAYHF-UHFFFAOYSA-N 0 0 256.227 2.544 50 30 CFEARN C/C(=C\C(=O)N(C)[C@H](C)CC#N)c1ccc(F)cc1 ZINC000209776278 130750630 /nfs/dbraw/zinc/75/06/30/130750630.db2.gz GMTBTJIQGHAVBC-HCRIHEDKSA-N 0 0 260.312 2.990 50 30 CFEARN N#Cc1cc(F)c(N[C@H]2CC[C@H](O)CC2)c(F)c1 ZINC000252487623 131135127 /nfs/dbraw/zinc/13/51/27/131135127.db2.gz ZQIPYBZVHSLLBQ-MGCOHNPYSA-N 0 0 252.264 2.552 50 30 CFEARN 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