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(C)COc1ccccc1NC(=O)CS(=O)(=O)CC ZINC000952868951 815071875 /nfs/dbraw/zinc/07/18/75/815071875.db2.gz JDSQQTOIPDAODS-UHFFFAOYSA-N 0 0 297.376 2.015 50 30 CEEARN C#CCCC1(CCC(=O)N[C@]2(C)CCCOC2)N=N1 ZINC000952882879 815076949 /nfs/dbraw/zinc/07/69/49/815076949.db2.gz YVBMIJTZCFDCCX-CYBMUJFWSA-N 0 0 263.341 2.027 50 30 CEEARN C#CCCC1(CCC(=O)N2CC[C@@H](n3cccn3)C2)N=N1 ZINC000952883602 815076995 /nfs/dbraw/zinc/07/69/95/815076995.db2.gz VNYXLJZYKJDMJZ-CYBMUJFWSA-N 0 0 285.351 2.012 50 30 CEEARN C#CCCC1(CCC(=O)N[C@@H]2CCO[C@H]2C2CC2)N=N1 ZINC000952883113 815077077 /nfs/dbraw/zinc/07/70/77/815077077.db2.gz QUKJUWUIQQKNKS-OCCSQVGLSA-N 0 0 275.352 2.026 50 30 CEEARN C[C@]1(C#N)CCCN(Cc2cccc3nonc32)C1 ZINC000826679752 810732970 /nfs/dbraw/zinc/73/29/70/810732970.db2.gz VZEUTJQTWAZKBA-CQSZACIVSA-N 0 0 256.309 2.348 50 30 CEEARN C#CCCCC(=O)Nc1c(C)c(C#N)nn1-c1cccnc1 ZINC000585086598 813667078 /nfs/dbraw/zinc/66/70/78/813667078.db2.gz QXWDXHOGPJFFSZ-UHFFFAOYSA-N 0 0 293.330 2.189 50 30 CEEARN C#C[C@@H](CO)NCc1cc(Cl)ccc1OC(F)F ZINC000585116864 813680947 /nfs/dbraw/zinc/68/09/47/813680947.db2.gz KQUYIFFIMZWGHH-JTQLQIEISA-N 0 0 275.682 2.025 50 30 CEEARN C#CC1(O)CCN(C(=O)[C@H]2C[C@H](C)CC(C)(C)C2)CC1 ZINC000585131455 813696508 /nfs/dbraw/zinc/69/65/08/813696508.db2.gz WRLFZFBZYMKQKQ-KBPBESRZSA-N 0 0 277.408 2.436 50 30 CEEARN N=C(NOC(=O)CC1CCCCC1)c1cccnc1 ZINC000006528094 230369897 /nfs/dbraw/zinc/36/98/97/230369897.db2.gz YEDDKKQEXYDIJH-UHFFFAOYSA-N 0 0 261.325 2.216 50 30 CEEARN N#CC1(C(=O)NCCNc2ccc3ccccc3n2)CCC1 ZINC000096436734 230372284 /nfs/dbraw/zinc/37/22/84/230372284.db2.gz ZVNGOILOLJIZIP-UHFFFAOYSA-N 0 0 294.358 2.457 50 30 CEEARN CO[C@H](C(=O)N[C@@H](C#N)C(C)(C)C)c1ccccc1 ZINC000096500447 230384756 /nfs/dbraw/zinc/38/47/56/230384756.db2.gz VUGJGLOSTKIHLR-STQMWFEESA-N 0 0 260.337 2.429 50 30 CEEARN N#Cc1cccn(CCOc2ccc(Cl)cc2)c1=O ZINC000096501080 230384977 /nfs/dbraw/zinc/38/49/77/230384977.db2.gz DPEZOSRHKHTQJS-UHFFFAOYSA-N 0 0 274.707 2.452 50 30 CEEARN Cc1c(Cl)cnn1C[C@H](O)COc1ccc(C#N)cc1 ZINC000095974780 185049848 /nfs/dbraw/zinc/04/98/48/185049848.db2.gz FRPWFSUFMWRYKJ-LBPRGKRZSA-N 0 0 291.738 2.157 50 30 CEEARN Cc1ccc(OC2CCN(C(=O)C(C)(C)C#N)CC2)nc1 ZINC000096009266 185063722 /nfs/dbraw/zinc/06/37/22/185063722.db2.gz IQAQPQMBUUCNTB-UHFFFAOYSA-N 0 0 287.363 2.310 50 30 CEEARN C#C[C@H](C)OC(=O)c1cncnc1-c1ccccc1 ZINC000096013433 185065542 /nfs/dbraw/zinc/06/55/42/185065542.db2.gz PHIYLHGUDRECQI-NSHDSACASA-N 0 0 252.273 2.322 50 30 CEEARN Cc1ccc(Oc2ccc(C#N)cn2)c([N+](=O)[O-])n1 ZINC000032869449 361761832 /nfs/dbraw/zinc/76/18/32/361761832.db2.gz MTZVPKWHOAHRQX-UHFFFAOYSA-N 0 0 256.221 2.357 50 30 CEEARN C#CC[C@H](CC)NC(=O)Nc1ccc(C(N)=O)c(C)c1 ZINC000097010129 185151279 /nfs/dbraw/zinc/15/12/79/185151279.db2.gz YBBUNQDDRIIMST-NSHDSACASA-N 0 0 273.336 2.017 50 30 CEEARN CCc1cccc(OCCn2cccc(C#N)c2=O)c1 ZINC000096501079 529544690 /nfs/dbraw/zinc/54/46/90/529544690.db2.gz CEAGUIMTMCLPPI-UHFFFAOYSA-N 0 0 268.316 2.361 50 30 CEEARN Cc1noc(CCNC(=O)[C@H]2CCc3cccnc32)n1 ZINC000329382251 539238372 /nfs/dbraw/zinc/23/83/72/539238372.db2.gz OBLLRQJVAWLABX-NSHDSACASA-N 0 0 272.308 2.002 50 30 CEEARN CCc1cccc2c(C(=O)Cn3cnc(C#N)n3)c[nH]c21 ZINC000014143493 529548934 /nfs/dbraw/zinc/54/89/34/529548934.db2.gz OHLFPPRVTSIIKA-UHFFFAOYSA-N 0 0 279.303 2.076 50 30 CEEARN Cc1nnc(NCc2cccnc2N(C)C)c(C#N)c1C ZINC000044975941 362158602 /nfs/dbraw/zinc/15/86/02/362158602.db2.gz KKFRGEYWDYBORX-UHFFFAOYSA-N 0 0 282.351 2.038 50 30 CEEARN Nc1cccc(S(=O)(=O)OCCOc2ccccc2)c1 ZINC000019899168 343375348 /nfs/dbraw/zinc/37/53/48/343375348.db2.gz FAJOTOXVAHVGFY-UHFFFAOYSA-N 0 0 293.344 2.053 50 30 CEEARN C=CCc1cccc(C)c1OCCN1CCOCC1 ZINC000020118233 343375734 /nfs/dbraw/zinc/37/57/34/343375734.db2.gz MQKTUPRKKAMOLX-UHFFFAOYSA-N 0 0 261.365 2.435 50 30 CEEARN O=C1CCC(=O)N1CSC(=S)NN=C1CCCCC1 ZINC000000968563 343350910 /nfs/dbraw/zinc/35/09/10/343350910.db2.gz YQYFIGKBPJSTLQ-UHFFFAOYSA-N 0 0 299.421 2.021 50 30 CEEARN CCc1noc2c1/C(=N\OC(C)=O)CC(C)(C)C2 ZINC000004957959 343353600 /nfs/dbraw/zinc/35/36/00/343353600.db2.gz MPVRSUYCBIXHCB-GDNBJRDFSA-N 0 0 250.298 2.477 50 30 CEEARN CC(C)C[C@@H](CO)Nc1snc(Cl)c1C#N ZINC000078661022 343960497 /nfs/dbraw/zinc/96/04/97/343960497.db2.gz WNZSWXFKJZHHAG-ZETCQYMHSA-N 0 0 259.762 2.487 50 30 CEEARN Cc1ccc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)o1 ZINC000130417805 344352348 /nfs/dbraw/zinc/35/23/48/344352348.db2.gz CPFXNBNNEABYOQ-UHFFFAOYSA-N 0 0 282.299 2.363 50 30 CEEARN C#CCCCCC(=O)Nc1ncccc1NC(C)=O ZINC000135257345 344380959 /nfs/dbraw/zinc/38/09/59/344380959.db2.gz CBDAGWRNSDMLLM-UHFFFAOYSA-N 0 0 259.309 2.172 50 30 CEEARN CCCN(CC#Cc1ccccc1)CC(=O)OCC ZINC000051814872 362438178 /nfs/dbraw/zinc/43/81/78/362438178.db2.gz DBGAVBBOGNUNOI-UHFFFAOYSA-N 0 0 259.349 2.313 50 30 CEEARN CC(C)c1c2c(N)c(C#N)sc2nc(N)c1C#N ZINC000053277379 362490010 /nfs/dbraw/zinc/49/00/10/362490010.db2.gz HOOXSURDYLVNSS-UHFFFAOYSA-N 0 0 257.322 2.327 50 30 CEEARN C#CCCCCC(=O)Nc1cncnc1N1CCCC1 ZINC000097138200 185544786 /nfs/dbraw/zinc/54/47/86/185544786.db2.gz MVTJAMQRWKNHAA-UHFFFAOYSA-N 0 0 272.352 2.209 50 30 CEEARN C#CCCCOC(=O)c1cc(OC)c2c(c1)OCCO2 ZINC000083921495 539483021 /nfs/dbraw/zinc/48/30/21/539483021.db2.gz HLPBMXKUQBZVQL-UHFFFAOYSA-N 0 0 276.288 2.037 50 30 CEEARN Cn1cc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cn1 ZINC000097259128 185573341 /nfs/dbraw/zinc/57/33/41/185573341.db2.gz XZGGYLXLIJQTGJ-DAXSKMNVSA-N 0 0 257.249 2.224 50 30 CEEARN CN(CCO)c1ccc(-c2ccc(C(C)(C)C#N)cc2)nn1 ZINC000097759460 185662675 /nfs/dbraw/zinc/66/26/75/185662675.db2.gz QXJCREVCWWMONY-UHFFFAOYSA-N 0 0 296.374 2.373 50 30 CEEARN CCCC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 ZINC000085556985 179093832 /nfs/dbraw/zinc/09/38/32/179093832.db2.gz WUZYSIYPVGTBQK-UHFFFAOYSA-N 0 0 273.336 2.123 50 30 CEEARN N#Cc1cnc(N2CCO[C@H](c3ccccc3F)C2)cn1 ZINC000123581121 136538438 /nfs/dbraw/zinc/53/84/38/136538438.db2.gz SNMGPTMBLHJCIU-AWEZNQCLSA-N 0 0 284.294 2.065 50 30 CEEARN C=CCNC(=O)[C@@H](C)N1C(=S)N=NC1c1cccs1 ZINC000065565401 362837251 /nfs/dbraw/zinc/83/72/51/362837251.db2.gz NEZGRXWNARFAND-MRVPVSSYSA-N 0 0 294.405 2.159 50 30 CEEARN CC(=NO)[C@@H]1C[C@H](C(=O)NCCc2ccccn2)C1(C)C ZINC000606445804 347475030 /nfs/dbraw/zinc/47/50/30/347475030.db2.gz OHNZEBLPSFLRSB-UONOGXRCSA-N 0 0 289.379 2.253 50 30 CEEARN C[C@H]1OCC[C@H]1C(=O)N(Cc1ccc(C#N)cc1)C1CC1 ZINC000611290863 347763518 /nfs/dbraw/zinc/76/35/18/347763518.db2.gz WLJIKSVLIANZOS-MLGOLLRUSA-N 0 0 284.359 2.474 50 30 CEEARN COc1ccc(NC(C)=C2C(=O)CSC2=O)cc1 ZINC000103695753 185854540 /nfs/dbraw/zinc/85/45/40/185854540.db2.gz CUNGCKSMINPCOF-XYOKQWHBSA-N 0 0 263.318 2.224 50 30 CEEARN CCN(CC)C(=O)[C@@H]1CCCN1C(=O)c1cccc(C#N)c1 ZINC000067621571 362913426 /nfs/dbraw/zinc/91/34/26/362913426.db2.gz SVMDUOKAHUKAHD-HNNXBMFYSA-N 0 0 299.374 2.031 50 30 CEEARN Cc1ccc(C2(O)CCN(c3ncccc3C#N)CC2)nc1 ZINC000067755250 362922792 /nfs/dbraw/zinc/92/27/92/362922792.db2.gz TWBOEVQGSZCAGB-UHFFFAOYSA-N 0 0 294.358 2.145 50 30 CEEARN C=CC[C@]1(CO)CCCN(Cc2nc(C3CC3)no2)C1 ZINC000091486591 180167573 /nfs/dbraw/zinc/16/75/73/180167573.db2.gz AQDZQKKHBGCILK-HNNXBMFYSA-N 0 0 277.368 2.098 50 30 CEEARN CC(C)[C@@H]1C[N@H+](Cc2ccccc2C#N)C[C@H]1C(=O)[O-] ZINC000091859401 180275441 /nfs/dbraw/zinc/27/54/41/180275441.db2.gz ZYODYPGBKDBTMC-LSDHHAIUSA-N 0 0 272.348 2.347 50 30 CEEARN Cc1nc(C(C)(C)NC(=O)Nc2ccc(C#N)cc2)no1 ZINC000069535203 362978783 /nfs/dbraw/zinc/97/87/83/362978783.db2.gz QPWLVLFQRBFBHP-UHFFFAOYSA-N 0 0 285.307 2.307 50 30 CEEARN C=C(Br)CN1C(=O)CN(c2ccccc2)C1=O ZINC000069895202 363012094 /nfs/dbraw/zinc/01/20/94/363012094.db2.gz IMTLUUDKBGLUBZ-UHFFFAOYSA-N 0 0 295.136 2.364 50 30 CEEARN COc1ccc([C@H](C#N)NC(=O)c2ccc[nH]2)c(OC)c1 ZINC000069970931 363015986 /nfs/dbraw/zinc/01/59/86/363015986.db2.gz FWBJUCDOOPKANL-ZDUSSCGKSA-N 0 0 285.303 2.027 50 30 CEEARN C=CCN(C(=O)C[C@H]1COC(=O)C1)c1ccccc1 ZINC000122890442 187058327 /nfs/dbraw/zinc/05/83/27/187058327.db2.gz WNBAHYNJJWXYGD-GFCCVEGCSA-N 0 0 259.305 2.159 50 30 CEEARN C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(N(C)C)cc1 ZINC000154629755 188153896 /nfs/dbraw/zinc/15/38/96/188153896.db2.gz FGYGHVDYORCZGZ-UHFFFAOYSA-N 0 0 289.379 2.116 50 30 CEEARN CN(CC(=O)Nc1cccc(F)c1)c1ccc(C#N)nc1 ZINC000170022103 539991687 /nfs/dbraw/zinc/99/16/87/539991687.db2.gz HFOCUKPENMOSGQ-UHFFFAOYSA-N 0 0 284.294 2.167 50 30 CEEARN C=CCN(C)C(=O)Nc1cccc(S(=O)(=O)CC)c1 ZINC000157445597 188318138 /nfs/dbraw/zinc/31/81/38/188318138.db2.gz MYPOYGNMGDUPJY-UHFFFAOYSA-N 0 0 282.365 2.130 50 30 CEEARN C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cc(F)cc(Cl)c1 ZINC000132307917 366135029 /nfs/dbraw/zinc/13/50/29/366135029.db2.gz KGYIWVGNCAMWAH-MRVPVSSYSA-N 0 0 297.717 2.178 50 30 CEEARN Cc1ccc(NC(=O)C(=O)N(C)[C@H](C)CC#N)cc1Cl ZINC000132270554 366130904 /nfs/dbraw/zinc/13/09/04/366130904.db2.gz GRBCAOFVWLAXSB-SNVBAGLBSA-N 0 0 293.754 2.348 50 30 CEEARN C[C@H](CO)CS[C@@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000074787420 363391508 /nfs/dbraw/zinc/39/15/08/363391508.db2.gz WBEZFUTXOKDLHP-BXUZGUMPSA-N 0 0 290.388 2.025 50 30 CEEARN CCCNc1ccc(C#N)cc1NC(=O)c1ccc(=O)[nH]c1 ZINC000075092978 363440874 /nfs/dbraw/zinc/44/08/74/363440874.db2.gz VNHNYVCUSDJJEI-UHFFFAOYSA-N 0 0 296.330 2.321 50 30 CEEARN Cc1cnn(C2CN(c3cccc(F)c3C#N)C2)c1 ZINC000075128717 363442816 /nfs/dbraw/zinc/44/28/16/363442816.db2.gz SSRLRVKWGBIHQO-UHFFFAOYSA-N 0 0 256.284 2.264 50 30 CEEARN N#Cc1ccc(C(=O)NC[C@@](O)(c2ccco2)C2CC2)cc1 ZINC000075154869 363444287 /nfs/dbraw/zinc/44/42/87/363444287.db2.gz KLYLIFLOKDUIAY-KRWDZBQOSA-N 0 0 296.326 2.179 50 30 CEEARN Cc1nc(NC(=O)[C@H](C)N2CCc3ccccc3C2)n[nH]1 ZINC000075142316 363444355 /nfs/dbraw/zinc/44/43/55/363444355.db2.gz CLNSOTJGPQFVNG-JTQLQIEISA-N 0 0 285.351 2.148 50 30 CEEARN N#Cc1c2nc3ccccc3cc2cnc1N1CCOCC1 ZINC000020827111 283083388 /nfs/dbraw/zinc/08/33/88/283083388.db2.gz PJFPONBJUKXJGA-UHFFFAOYSA-N 0 0 290.326 2.491 50 30 CEEARN C[C@@H](CC[S@](C)=O)Nc1ncc(C#N)cc1Cl ZINC000076092982 363520773 /nfs/dbraw/zinc/52/07/73/363520773.db2.gz PCYOZIJEFJGXHK-WNWIJWBNSA-N 0 0 271.773 2.176 50 30 CEEARN N#CCCCS(=O)(=O)NC1(c2ccc(F)cc2)CC1 ZINC000078923471 363556245 /nfs/dbraw/zinc/55/62/45/363556245.db2.gz MSKYBRGWYJMSJO-UHFFFAOYSA-N 0 0 282.340 2.038 50 30 CEEARN CCCNc1ccc(C#N)cc1NC(=O)[C@@H](C)OC ZINC000078997180 363563532 /nfs/dbraw/zinc/56/35/32/363563532.db2.gz OIVPXEBSRNSUKI-SNVBAGLBSA-N 0 0 261.325 2.354 50 30 CEEARN CC(C)(C)Oc1ccc(C(=O)N2CCOC[C@H]2C#N)cc1 ZINC000079026310 363566770 /nfs/dbraw/zinc/56/67/70/363566770.db2.gz YIVVHIVXSSWPFX-CYBMUJFWSA-N 0 0 288.347 2.228 50 30 CEEARN N#Cc1cccc(Cn2c(=O)cnc3ccccc32)c1 ZINC000012913956 540328054 /nfs/dbraw/zinc/32/80/54/540328054.db2.gz MAWISOUEGFAHQV-UHFFFAOYSA-N 0 0 261.284 2.316 50 30 CEEARN C#CCNC(=O)CCc1ccc(Br)c(C)c1 ZINC000081567927 363729716 /nfs/dbraw/zinc/72/97/16/363729716.db2.gz OLNRFMKBXLKHQR-UHFFFAOYSA-N 0 0 280.165 2.440 50 30 CEEARN Cn1ccnc1SCC(=O)Nc1ccccc1C#N ZINC000000031515 361117623 /nfs/dbraw/zinc/11/76/23/361117623.db2.gz TUWUBMOIFVJWTN-UHFFFAOYSA-N 0 0 272.333 2.023 50 30 CEEARN Oc1ccc(Br)cc1C=Nc1nc[nH]n1 ZINC000000039775 361120390 /nfs/dbraw/zinc/12/03/90/361120390.db2.gz DYFZFYNIGDYWDR-NYYWCZLTSA-N 0 0 267.086 2.023 50 30 CEEARN Cc1[nH][nH]c(=O)c1[C@H](c1ccccc1F)C(C#N)C#N ZINC000000041202 361120426 /nfs/dbraw/zinc/12/04/26/361120426.db2.gz GWKBIGIUOBMMJR-ZDUSSCGKSA-N 0 0 270.267 2.358 50 30 CEEARN C=CCN(CC=C)C(=O)Cc1ccc(OC)c(OC)c1 ZINC000000121750 361131380 /nfs/dbraw/zinc/13/13/80/361131380.db2.gz VBILPUMAKBSAAK-UHFFFAOYSA-N 0 0 275.348 2.447 50 30 CEEARN CN1CCCC[C@@H](C2=C(Cl)C(=O)CCC2)C1=O ZINC000000162020 361137317 /nfs/dbraw/zinc/13/73/17/361137317.db2.gz KZQTTZFOMAYISG-JTQLQIEISA-N 0 0 255.745 2.491 50 30 CEEARN C(=N/N1CCN(c2ccccc2)CC1)\c1ccccn1 ZINC000000230013 361149272 /nfs/dbraw/zinc/14/92/72/361149272.db2.gz VGPVGEHNRLTEJB-NBVRZTHBSA-N 0 0 266.348 2.238 50 30 CEEARN 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CC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001387041 361201888 /nfs/dbraw/zinc/20/18/88/361201888.db2.gz NFRQFXRJQJXMEH-CYBMUJFWSA-N 0 0 299.290 2.064 50 30 CEEARN C#CCN(C/C=C/C)S(=O)(=O)c1ccc(C)cc1 ZINC000002029385 361226280 /nfs/dbraw/zinc/22/62/80/361226280.db2.gz IPDXYGGTONIZIR-GQCTYLIASA-N 0 0 263.362 2.195 50 30 CEEARN NN=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000002023117 361226836 /nfs/dbraw/zinc/22/68/36/361226836.db2.gz OHDPUEYYRNQSQD-UHFFFAOYSA-N 0 0 286.247 2.214 50 30 CEEARN C=CCn1c(CCCNC(C)=O)nc2ccccc21 ZINC000002601794 361242487 /nfs/dbraw/zinc/24/24/87/361242487.db2.gz QIUMIJDNAJXKQC-UHFFFAOYSA-N 0 0 257.337 2.291 50 30 CEEARN COc1ccc(-c2nn(CCC#N)cc2C=O)cc1OC ZINC000003394772 361277108 /nfs/dbraw/zinc/27/71/08/361277108.db2.gz CBKFWAUOPVYEOO-UHFFFAOYSA-N 0 0 285.303 2.293 50 30 CEEARN CO/N=C/N(OC)C(=O)Nc1ccc(Cl)cc1 ZINC000004002015 361296281 /nfs/dbraw/zinc/29/62/81/361296281.db2.gz PLDABOMLAZCUCL-KPKJPENVSA-N 0 0 257.677 2.325 50 30 CEEARN 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Cc1ccc(NC(=O)CCNc2ncccc2C#N)nc1 ZINC000058291839 362620331 /nfs/dbraw/zinc/62/03/31/362620331.db2.gz IMSVVSSOTKTMFD-UHFFFAOYSA-N 0 0 281.319 2.097 50 30 CEEARN CCCCCCC[C@](O)([C@H]([NH3+])C(=O)[O-])C(F)(F)F ZINC000059126568 362647214 /nfs/dbraw/zinc/64/72/14/362647214.db2.gz GUVCCAQERQHURZ-SCZZXKLOSA-N 0 0 271.279 2.052 50 30 CEEARN C=C(C)CNC(=S)Nc1ccc(OC)c(O)c1 ZINC000058721476 362636256 /nfs/dbraw/zinc/63/62/56/362636256.db2.gz GGJKVQZWFHJSFU-UHFFFAOYSA-N 0 0 252.339 2.263 50 30 CEEARN C#CCN(C(=O)c1ccncc1CC)c1nccs1 ZINC000097373880 185591614 /nfs/dbraw/zinc/59/16/14/185591614.db2.gz KRIWFWWGRUMVJE-UHFFFAOYSA-N 0 0 271.345 2.381 50 30 CEEARN N#C[C@@H](C(=O)Nc1cccnc1)c1nc2ccccc2[nH]1 ZINC000084583251 539513797 /nfs/dbraw/zinc/51/37/97/539513797.db2.gz NKGAABYDJFAYSI-LLVKDONJSA-N 0 0 277.287 2.204 50 30 CEEARN N#Cc1ccc(N2CCN(C(=O)C3CCC3)CC2)c(F)c1 ZINC000065565355 362837566 /nfs/dbraw/zinc/83/75/66/362837566.db2.gz SPAVYKMNPHTXHQ-UHFFFAOYSA-N 0 0 287.338 2.146 50 30 CEEARN Cn1cc([C@@H](O)C/N=C\c2c(O)ccc3ccccc32)cn1 ZINC000606442995 347473954 /nfs/dbraw/zinc/47/39/54/347473954.db2.gz JBZJJFWLWSQNCM-NBPJVQFTSA-N 0 0 295.342 2.431 50 30 CEEARN CC(=NO)[C@H]1C[C@H](C(=O)NCc2cc(C)on2)C1(C)C ZINC000606445769 347474942 /nfs/dbraw/zinc/47/49/42/347474942.db2.gz JXGRPLWABWADEW-VXGBXAGGSA-N 0 0 279.340 2.112 50 30 CEEARN CC(C)CC(N)=NOCC(=O)N1[C@H](C)CCC[C@H]1C ZINC000067385860 362907018 /nfs/dbraw/zinc/90/70/18/362907018.db2.gz RLVYMDFNTBPECV-VXGBXAGGSA-N 0 0 269.389 2.111 50 30 CEEARN N#Cc1ccc(F)cc1CN1CCCC2(C1)OCCO2 ZINC000090563693 539770289 /nfs/dbraw/zinc/77/02/89/539770289.db2.gz VVMQMXBSNQQUGE-UHFFFAOYSA-N 0 0 276.311 2.036 50 30 CEEARN CN(Cc1cnccn1)c1nc2c(cc1C#N)CCCC2 ZINC000091484121 180167240 /nfs/dbraw/zinc/16/72/40/180167240.db2.gz QQLRTVVKOCFPGD-UHFFFAOYSA-N 0 0 279.347 2.258 50 30 CEEARN CC[C@@H](C#N)NC(=O)Cc1ccccc1Br ZINC000069811627 363004268 /nfs/dbraw/zinc/00/42/68/363004268.db2.gz IARSDTHNPSQSAJ-JTQLQIEISA-N 0 0 281.153 2.410 50 30 CEEARN C[C@H](O)[C@H]1CCCCN1Cc1ccc(F)cc1C#N ZINC000069879540 363010819 /nfs/dbraw/zinc/01/08/19/363010819.db2.gz WKNMKKJUTTVYRL-XHDPSFHLSA-N 0 0 262.328 2.433 50 30 CEEARN COc1nccc(N2CCC3(CCCO3)CC2)c1C#N ZINC000071752130 363112370 /nfs/dbraw/zinc/11/23/70/363112370.db2.gz MKNOQTXWALIGGX-UHFFFAOYSA-N 0 0 273.336 2.111 50 30 CEEARN CCc1nc([C@@H]2CCCN(c3ncccc3C#N)C2)no1 ZINC000072279233 363125400 /nfs/dbraw/zinc/12/54/00/363125400.db2.gz FFBDSPSBICBYOD-GFCCVEGCSA-N 0 0 283.335 2.283 50 30 CEEARN CCC(=O)N1CCCC[C@@H]1C(=O)[C@H](C#N)c1ccccn1 ZINC000073088498 363196401 /nfs/dbraw/zinc/19/64/01/363196401.db2.gz FOXNZHNVFZRPRN-TZMCWYRMSA-N 0 0 285.347 2.049 50 30 CEEARN C#CCNc1cccc(C(=O)N2CCSCC2)c1C ZINC000075103446 363440165 /nfs/dbraw/zinc/44/01/65/363440165.db2.gz QEJGHJGWAOGQSR-UHFFFAOYSA-N 0 0 274.389 2.229 50 30 CEEARN N#Cc1cc(C(=O)c2ccccc2)c2nccn2c1N ZINC000009644730 283091859 /nfs/dbraw/zinc/09/18/59/283091859.db2.gz GWDMEPXBODSKSF-UHFFFAOYSA-N 0 0 262.272 2.019 50 30 CEEARN C=CCCC(=O)N1CCC[C@H](Oc2ncc(Cl)cn2)C1 ZINC000575605176 366299923 /nfs/dbraw/zinc/29/99/23/366299923.db2.gz NOCWXAWOVJZXMD-LBPRGKRZSA-N 0 0 295.770 2.466 50 30 CEEARN CC1(C)CN(CC(=O)NCC#N)c2cccc(Cl)c21 ZINC000075607305 363476982 /nfs/dbraw/zinc/47/69/82/363476982.db2.gz QSUXPIHHCHAWJS-UHFFFAOYSA-N 0 0 277.755 2.077 50 30 CEEARN COC[C@@H]1CN(c2ccc(C#N)c(Cl)c2)CCO1 ZINC000078342863 363549912 /nfs/dbraw/zinc/54/99/12/363549912.db2.gz ISHQWFIGMXUASS-LBPRGKRZSA-N 0 0 266.728 2.063 50 30 CEEARN N#Cc1cnn2c1nc1c(c2C(F)(F)F)CCCC1 ZINC000000032941 283245494 /nfs/dbraw/zinc/24/54/94/283245494.db2.gz IYFCYRVXKSWZHF-UHFFFAOYSA-N 0 0 266.226 2.499 50 30 CEEARN C[C@H](CC#N)N(C)S(=O)(=O)C[C@@H](C)c1ccccc1 ZINC000079095653 363578152 /nfs/dbraw/zinc/57/81/52/363578152.db2.gz FNZDMNLMTLLCCZ-CHWSQXEVSA-N 0 0 280.393 2.354 50 30 CEEARN N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N ZINC000001755317 283260242 /nfs/dbraw/zinc/26/02/42/283260242.db2.gz PYZSVQVRHDXQSL-UHFFFAOYSA-N 0 0 296.332 2.151 50 30 endogenous,in-man CEEARN N#CC(C#N)=NNc1ccccc1OC(F)(F)F ZINC000000110914 361130250 /nfs/dbraw/zinc/13/02/50/361130250.db2.gz AROPLGGZOUWHBU-UHFFFAOYSA-N 0 0 254.171 2.400 50 30 CEEARN COCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000148278 361136388 /nfs/dbraw/zinc/13/63/88/361136388.db2.gz YCESXGHOJHYIIN-MRVPVSSYSA-N 0 0 264.350 2.329 50 30 CEEARN COC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000000161448 361137130 /nfs/dbraw/zinc/13/71/30/361137130.db2.gz HDRIGUQRECFCAK-MRVPVSSYSA-N 0 0 288.181 2.394 50 30 CEEARN COc1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1 ZINC000000182071 361141594 /nfs/dbraw/zinc/14/15/94/361141594.db2.gz KMPLBEXVNNKFOV-UHFFFAOYSA-N 0 0 297.266 2.063 50 30 CEEARN CCOC(=O)C1=C(C)NC(=Cc2cccs2)C1=O ZINC000000089743 361126763 /nfs/dbraw/zinc/12/67/63/361126763.db2.gz XSCHNBALAGCQME-JXMROGBWSA-N 0 0 263.318 2.098 50 30 CEEARN Cc1ccccc1[C@@]12O[C@]1(OC=O)c1ccccc1C2=O ZINC000000501382 361182167 /nfs/dbraw/zinc/18/21/67/361182167.db2.gz XBMODHMEKCNCLS-DLBZAZTESA-N 0 0 280.279 2.443 50 30 CEEARN Cc1ccc(OCc2nc(C#N)c(N(C)C)o2)cc1 ZINC000000619782 361190966 /nfs/dbraw/zinc/19/09/66/361190966.db2.gz CWNRNJWFKHWWTB-UHFFFAOYSA-N 0 0 257.293 2.500 50 30 CEEARN C/C(=N\N=C1\NC(=O)[C@H](C)S1)c1ccc(C)cc1 ZINC000001198607 361200032 /nfs/dbraw/zinc/20/00/32/361200032.db2.gz CWKACXFHLMMIFM-CNOAHFENSA-N 0 0 261.350 2.327 50 30 CEEARN COc1cnc(N(C)C)nc1Oc1ccc(C#N)cc1 ZINC000001391923 361203310 /nfs/dbraw/zinc/20/33/10/361203310.db2.gz DPGDEPSRVCCAAD-UHFFFAOYSA-N 0 0 270.292 2.215 50 30 CEEARN CCCCNC(=O)O/N=C/C(=O)Nc1ccc(C)cc1 ZINC000001957860 361224641 /nfs/dbraw/zinc/22/46/41/361224641.db2.gz WQGOHADYHULWBY-MHWRWJLKSA-N 0 0 277.324 2.446 50 30 CEEARN CCOC(=O)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002787626 361251333 /nfs/dbraw/zinc/25/13/33/361251333.db2.gz CNSKURFJNHRIDZ-MRVPVSSYSA-N 0 0 292.360 2.246 50 30 CEEARN C=CCN1C(=S)N=NC1COc1ccc(F)cc1 ZINC000002518745 361237806 /nfs/dbraw/zinc/23/78/06/361237806.db2.gz MBIRTPPVLYZFHM-UHFFFAOYSA-N 0 0 265.313 2.471 50 30 CEEARN N#Cc1cccc(NC(=O)COC(=O)c2ccccc2O)c1 ZINC000003310494 361273578 /nfs/dbraw/zinc/27/35/78/361273578.db2.gz LOSPIMYOOPOZJA-UHFFFAOYSA-N 0 0 296.282 2.059 50 30 CEEARN C=CCNC(=O)COC(=O)c1cc(C)nc2ccccc21 ZINC000003376560 361277804 /nfs/dbraw/zinc/27/78/04/361277804.db2.gz JOCLMPOGBUDDOS-UHFFFAOYSA-N 0 0 284.315 2.002 50 30 CEEARN COC(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1 ZINC000003410523 361279085 /nfs/dbraw/zinc/27/90/85/361279085.db2.gz PUAXEURQFKTAFM-UHFFFAOYSA-N 0 0 273.267 2.389 50 30 CEEARN C[C@H](OC(=O)c1ccco1)C(=O)Nc1ccccc1C#N ZINC000003514597 361282398 /nfs/dbraw/zinc/28/23/98/361282398.db2.gz LHAZGNBMBXEZMJ-JTQLQIEISA-N 0 0 284.271 2.335 50 30 CEEARN CC[C@H](Oc1ccccc1)C(=O)N(CCC#N)CCC#N ZINC000002851830 361255505 /nfs/dbraw/zinc/25/55/05/361255505.db2.gz KDPMFJLDMHFSBX-HNNXBMFYSA-N 0 0 285.347 2.500 50 30 CEEARN C=CCNC(=O)c1cc2nc(C3CC3)cc(C(F)F)n2n1 ZINC000002890859 361258013 /nfs/dbraw/zinc/25/80/13/361258013.db2.gz SYHKFMQGYBUBRJ-UHFFFAOYSA-N 0 0 292.289 2.460 50 30 CEEARN N=C(NOC(=O)c1cccc(Cl)c1)c1cccnc1 ZINC000004151807 361302663 /nfs/dbraw/zinc/30/26/63/361302663.db2.gz YKYYEGDKMZQJBL-UHFFFAOYSA-N 0 0 275.695 2.212 50 30 CEEARN O=C1C(=O)/C(=C/c2ccccc2OCCO)c2ccccc21 ZINC000004525420 361319630 /nfs/dbraw/zinc/31/96/30/361319630.db2.gz MIDXQLLSDUGEDX-RVDMUPIBSA-N 0 0 294.306 2.364 50 30 CEEARN O=C1N/C(=N\N=C\c2ccco2)S[C@H]1Cc1ccccc1 ZINC000004595317 361323223 /nfs/dbraw/zinc/32/32/23/361323223.db2.gz BJMSPELDKZUYRY-RKPNYOAGSA-N 0 0 299.355 2.444 50 30 CEEARN C=CCn1c(C)nnc1S[C@@H](C(N)=O)c1ccccc1 ZINC000010277841 361349844 /nfs/dbraw/zinc/34/98/44/361349844.db2.gz MHEBWEHLGNPJKQ-GFCCVEGCSA-N 0 0 288.376 2.091 50 30 CEEARN N#Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1 ZINC000012940655 361410497 /nfs/dbraw/zinc/41/04/97/361410497.db2.gz WNJAGGJBDPAKEM-UHFFFAOYSA-N 0 0 299.355 2.378 50 30 CEEARN CS/C(=N\C#N)N1CCN(Cc2ccccc2)CC1 ZINC000012953100 361411826 /nfs/dbraw/zinc/41/18/26/361411826.db2.gz JPUVVMXEFDSEIV-PEZBUJJGSA-N 0 0 274.393 2.004 50 30 CEEARN Cc1cc(C(=N)NOC(=O)c2ccc(Cl)cc2)no1 ZINC000013656720 361435307 /nfs/dbraw/zinc/43/53/07/361435307.db2.gz BHAOJCSJKASAMB-UHFFFAOYSA-N 0 0 279.683 2.114 50 30 CEEARN CC#CC(=O)N1CCC[C@H](Nc2ccc(OC)cc2)C1 ZINC000015073908 361465360 /nfs/dbraw/zinc/46/53/60/361465360.db2.gz MQHBTRRDRQUUKX-AWEZNQCLSA-N 0 0 272.348 2.121 50 30 CEEARN COc1cc(Cl)ccc1OCC#CCN1CCOCC1 ZINC000016623660 361494347 /nfs/dbraw/zinc/49/43/47/361494347.db2.gz BCJPXRKGFGVPNI-UHFFFAOYSA-N 0 0 295.766 2.063 50 30 CEEARN C=CCN1C(=O)C(=Cc2sccc2C)NC1=S ZINC000016990791 361501370 /nfs/dbraw/zinc/50/13/70/361501370.db2.gz VXOMELYVIKVPSH-CLFYSBASSA-N 0 0 264.375 2.300 50 30 CEEARN N#Cc1ccc(NC(=O)CCSc2ncccn2)cc1 ZINC000019870149 361564623 /nfs/dbraw/zinc/56/46/23/361564623.db2.gz LRKVNKGQDXNZRE-UHFFFAOYSA-N 0 0 284.344 2.469 50 30 CEEARN CCc1nc(NCCCO)c(C#N)c2c1CCCC2 ZINC000019706375 361549074 /nfs/dbraw/zinc/54/90/74/361549074.db2.gz HAYDBCWEPQMHSB-UHFFFAOYSA-N 0 0 259.353 2.189 50 30 CEEARN N/C(=N\O)c1ccccc1N1CCc2ccccc21 ZINC000020075977 361577438 /nfs/dbraw/zinc/57/74/38/361577438.db2.gz FIDRXEYXYSDRKQ-UHFFFAOYSA-N 0 0 253.305 2.475 50 30 CEEARN N#Cc1cccc(OS(=O)(=O)c2ccccc2)c1 ZINC000024838877 361614875 /nfs/dbraw/zinc/61/48/75/361614875.db2.gz KVQSMDQKJNDJLF-UHFFFAOYSA-N 0 0 259.286 2.326 50 30 CEEARN O=c1oc2cc(OC[C@H]3CO3)ccc2c2c1CCC2 ZINC000026476518 361641141 /nfs/dbraw/zinc/64/11/41/361641141.db2.gz VYHCODIZCHCJAN-JTQLQIEISA-N 0 0 258.273 2.059 50 30 CEEARN Cc1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1 ZINC000026458865 361641525 /nfs/dbraw/zinc/64/15/25/361641525.db2.gz WZRLIADYRRJSHV-UHFFFAOYSA-N 0 0 268.320 2.181 50 30 CEEARN COC(=O)[C@@H](C#N)c1ccc(Br)cc1[N+](=O)[O-] ZINC000085210195 363833916 /nfs/dbraw/zinc/83/39/16/363833916.db2.gz XELIHMNUPKTJHA-QMMMGPOBSA-N 0 0 299.080 2.137 50 30 CEEARN C#CCOCCC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1 ZINC000089261824 363952047 /nfs/dbraw/zinc/95/20/47/363952047.db2.gz GQGOPGZUVKVNMC-NSHDSACASA-N 0 0 296.248 2.317 50 30 CEEARN C[C@H](CC#N)N1CCC(OC[C@H]2CCCCO2)CC1 ZINC000089894467 364013189 /nfs/dbraw/zinc/01/31/89/364013189.db2.gz LQISDFLYTSXBGA-UKRRQHHQSA-N 0 0 266.385 2.339 50 30 CEEARN N#Cc1ccc2nc(N[C@H]3CCC[C@@H]3C(N)=O)ccc2c1 ZINC000092920716 364117425 /nfs/dbraw/zinc/11/74/25/364117425.db2.gz UNPLSCXEBTXXLP-JSGCOSHPSA-N 0 0 280.331 2.172 50 30 CEEARN CC1CCN(CC(=O)N[C@H](C#N)c2ccccc2F)CC1 ZINC000095416900 364366582 /nfs/dbraw/zinc/36/65/82/364366582.db2.gz XAWVUOWVMOAQLX-OAHLLOKOSA-N 0 0 289.354 2.238 50 30 CEEARN CCc1oc(C(=O)NCC#Cc2ccccn2)cc1C ZINC000095450236 364384390 /nfs/dbraw/zinc/38/43/90/364384390.db2.gz YXAUCPVNFDQBID-UHFFFAOYSA-N 0 0 268.316 2.327 50 30 CEEARN O=C(Cn1ccc2ccc(F)cc21)Nc1nc[nH]n1 ZINC000095477613 364389726 /nfs/dbraw/zinc/38/97/26/364389726.db2.gz HFTLIVSRQSEUDZ-UHFFFAOYSA-N 0 0 259.244 2.187 50 30 CEEARN CN(C)[C@H](C(=O)N1CCC(C#N)CC1)c1ccc(F)cc1 ZINC000095376323 364350634 /nfs/dbraw/zinc/35/06/34/364350634.db2.gz WCVDQAFEFBBNLK-HNNXBMFYSA-N 0 0 289.354 2.191 50 30 CEEARN Cc1ccc(C(N)=O)cc1OCCOc1ccccc1C#N ZINC000097082510 364441699 /nfs/dbraw/zinc/44/16/99/364441699.db2.gz OCJPTUXPRYGXPY-UHFFFAOYSA-N 0 0 296.326 2.423 50 30 CEEARN CCO[C@@H](C)C(=O)Nc1nc2c(cc1C#N)CCCC2 ZINC000097101395 364449151 /nfs/dbraw/zinc/44/91/51/364449151.db2.gz VLIBJUVMQUELSB-JTQLQIEISA-N 0 0 273.336 2.196 50 30 CEEARN C=C(C)[C@H]1CC=C(COC(=O)[C@@H]2COCCO2)CC1 ZINC000096446453 364423019 /nfs/dbraw/zinc/42/30/19/364423019.db2.gz UUACGIIKZUXKMX-KBPBESRZSA-N 0 0 266.337 2.248 50 30 CEEARN CC[C@@H](CC#N)NC(=O)c1ccc(N(C)C)cc1F ZINC000097140555 364462694 /nfs/dbraw/zinc/46/26/94/364462694.db2.gz KYHMANHEPKZGAC-JTQLQIEISA-N 0 0 263.316 2.314 50 30 CEEARN C=CCNC(=O)C1(NCC(F)(F)F)CCCCC1 ZINC000097229328 364480617 /nfs/dbraw/zinc/48/06/17/364480617.db2.gz NBHWRNXUVGIXMR-UHFFFAOYSA-N 0 0 264.291 2.143 50 30 CEEARN N#Cc1cccc(CNCc2nncn2-c2ccccc2)c1 ZINC000097731756 364518377 /nfs/dbraw/zinc/51/83/77/364518377.db2.gz BOFRMWFDQQCGSE-UHFFFAOYSA-N 0 0 289.342 2.429 50 30 CEEARN CC1(C)CC(=O)C(=CNCc2cccnc2)C(=O)C1 ZINC000100295120 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O=[N+]([O-])c1ccc(/C=N/n2c(CO)nc3ccccc32)cc1 ZINC000005343318 170087960 /nfs/dbraw/zinc/08/79/60/170087960.db2.gz KSDOIQAPTNOKHB-CXUHLZMHSA-N 0 0 296.286 2.319 50 30 CEEARN C/C(=C\C(=O)C(F)(F)F)N[C@H](CO)c1ccccc1 ZINC000005725118 170133738 /nfs/dbraw/zinc/13/37/38/170133738.db2.gz NPMYKLWVNNILGT-MXMFLMJRSA-N 0 0 273.254 2.345 50 30 CEEARN C[C@H](NC(=O)c1cccc(C#N)c1)c1ccncc1 ZINC000006125050 170177955 /nfs/dbraw/zinc/17/79/55/170177955.db2.gz JDEVPFOOHOEYPT-NSHDSACASA-N 0 0 251.289 2.444 50 30 CEEARN C[C@@H]1C[C@@H](C)CN(C(=O)COc2cccc(C#N)c2)C1 ZINC000006401653 170198772 /nfs/dbraw/zinc/19/87/72/170198772.db2.gz AMBRRHIKBPTJPC-CHWSQXEVSA-N 0 0 272.348 2.442 50 30 CEEARN C=CCN(Cc1cccc(OC)c1OC)C(=O)N(C)C ZINC000006451546 170202339 /nfs/dbraw/zinc/20/23/39/170202339.db2.gz ORUJWQQNOPDXNL-UHFFFAOYSA-N 0 0 278.352 2.373 50 30 CEEARN Cc1c(/C=C\C(=O)c2ccc3c(c2)OCO3)cnn1C ZINC000006527513 170210305 /nfs/dbraw/zinc/21/03/05/170210305.db2.gz OAXAVSDDEAVXIT-HYXAFXHYSA-N 0 0 270.288 2.353 50 30 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O=C1N/C(=N\O)S/C1=C/c1cccc(Br)c1 ZINC000018213499 280276716 /nfs/dbraw/zinc/27/67/16/280276716.db2.gz KIUXYBPKDVNUOZ-VMPITWQZSA-N 0 0 299.149 2.398 50 30 CEEARN CC1(C)CCC[C@@](C)(C#CCN2CCOCC2)O1 ZINC000019933812 281035151 /nfs/dbraw/zinc/03/51/51/281035151.db2.gz GURVJFZGQHVCSY-HNNXBMFYSA-N 0 0 251.370 2.060 50 30 CEEARN Cc1c[nH]nc1NC=C1C(=O)c2ccccc2C1=O ZINC000100227413 281567478 /nfs/dbraw/zinc/56/74/78/281567478.db2.gz KPQBACSSJXZVKR-UHFFFAOYSA-N 0 0 253.261 2.093 50 30 CEEARN Cc1ccccc1[C@H](C(=O)N1CCC(C#N)CC1)N(C)C ZINC000095353128 292673240 /nfs/dbraw/zinc/67/32/40/292673240.db2.gz OEXJLHXKGUOULE-MRXNPFEDSA-N 0 0 285.391 2.360 50 30 CEEARN O=C1CCCC2=Nc3ncnn3[C@H](c3cccc(O)c3)C12 ZINC000000065690 304623296 /nfs/dbraw/zinc/62/32/96/304623296.db2.gz XZPZEUHPBYTUFP-CQSZACIVSA-N 0 0 282.303 2.006 50 30 CEEARN O=c1[nH][nH]c2c1[C@@H](c1ccc(O)cc1)C1=C(CCCC1=O)N2 ZINC000018195515 304624110 /nfs/dbraw/zinc/62/41/10/304624110.db2.gz CGMFVYPLIOKUBB-LBPRGKRZSA-N 0 0 297.314 2.385 50 30 CEEARN N#CCN1NC2=C(CCCCC2)[C@@]1(O)C(F)(F)F ZINC000004487019 303155658 /nfs/dbraw/zinc/15/56/58/303155658.db2.gz OVIUHGALPNXAIH-WCBMZHEXSA-N 0 0 261.247 2.013 50 30 CEEARN C=C(C)C[C@@H](C)C(=O)NC1CCN(c2ncccn2)CC1 ZINC000185336600 329270630 /nfs/dbraw/zinc/27/06/30/329270630.db2.gz IJODPTPGKAGMSS-CYBMUJFWSA-N 0 0 288.395 2.164 50 30 CEEARN CC(C)(C(=O)NCC#N)c1cccc(Br)c1 ZINC000069706354 518522398 /nfs/dbraw/zinc/52/23/98/518522398.db2.gz HVSAOXCYGWFCHA-UHFFFAOYSA-N 0 0 281.153 2.366 50 30 CEEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1csnn1 ZINC000048622102 518852757 /nfs/dbraw/zinc/85/27/57/518852757.db2.gz ATOPYHRRWKKNFL-GFCCVEGCSA-N 0 0 272.333 2.291 50 30 CEEARN C=CCNC(=O)N[C@H](CC(=O)OCC)c1ccccc1 ZINC000049241169 518910537 /nfs/dbraw/zinc/91/05/37/518910537.db2.gz JEJZBUMWVHTFRO-CYBMUJFWSA-N 0 0 276.336 2.166 50 30 CEEARN CC(=O)NCc1ccc(C(=O)OCC2(CC#N)CC2)cc1 ZINC000096442777 519676893 /nfs/dbraw/zinc/67/68/93/519676893.db2.gz VNLMTNDJZFOPCM-UHFFFAOYSA-N 0 0 286.331 2.173 50 30 CEEARN CCN(C[C@@H](C)C#N)C(=O)c1ccccc1OCCOC ZINC000069369832 521188504 /nfs/dbraw/zinc/18/85/04/521188504.db2.gz GYAMGZXBEHWDDU-ZDUSSCGKSA-N 0 0 290.363 2.334 50 30 CEEARN CCN(C[C@@H](C)C#N)C(=O)c1ccc2c(c1)OCCCO2 ZINC000056409620 521188607 /nfs/dbraw/zinc/18/86/07/521188607.db2.gz INDLOUWPZKKKCS-LBPRGKRZSA-N 0 0 288.347 2.470 50 30 CEEARN Cc1ccc(NCC(=O)N[C@](C)(C#N)C(C)C)cc1 ZINC000048367154 525274827 /nfs/dbraw/zinc/27/48/27/525274827.db2.gz BDCWXJATZQLEHQ-OAHLLOKOSA-N 0 0 259.353 2.461 50 30 CEEARN C=CCN(CCO)Cc1ccc(C#N)cc1Br ZINC000096496401 526276085 /nfs/dbraw/zinc/27/60/85/526276085.db2.gz KXPMFMIUJUQWOQ-UHFFFAOYSA-N 0 0 295.180 2.301 50 30 CEEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000002954223 526630357 /nfs/dbraw/zinc/63/03/57/526630357.db2.gz YRYBCMFXMQMQIJ-SECBINFHSA-N 0 0 296.729 2.134 50 30 CEEARN CC(=O)NC(C)(C)c1noc(C2(C#N)CCCCC2)n1 ZINC000096449322 526691284 /nfs/dbraw/zinc/69/12/84/526691284.db2.gz JDOLMSSHSAFTSM-UHFFFAOYSA-N 0 0 276.340 2.166 50 30 CEEARN 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COc1ccc(C(=O)N(C)CCC#N)cc1Br ZINC000037978479 173936446 /nfs/dbraw/zinc/93/64/46/173936446.db2.gz LIKUOMGYNKVRQY-UHFFFAOYSA-N 0 0 297.152 2.443 50 30 CEEARN N#CCSCC(=O)NC1CCC(C(F)(F)F)CC1 ZINC000040091029 174189228 /nfs/dbraw/zinc/18/92/28/174189228.db2.gz PZEDKASUYQQMAX-UHFFFAOYSA-N 0 0 280.315 2.480 50 30 CEEARN CNC(=O)[C@H](C#N)Cc1c[nH]c2cccc(Cl)c12 ZINC000040282827 174219186 /nfs/dbraw/zinc/21/91/86/174219186.db2.gz VDDCZGQMJCDEKG-QMMMGPOBSA-N 0 0 261.712 2.250 50 30 CEEARN N#Cc1cccc(OCc2ccc(C(N)=O)cc2)c1 ZINC000040474144 174282244 /nfs/dbraw/zinc/28/22/44/174282244.db2.gz ALQJDFLXTFEOCK-UHFFFAOYSA-N 0 0 252.273 2.236 50 30 CEEARN C=CCOc1ccc(C(=O)N2CCO[C@H](C)C2)cc1OC ZINC000040477927 174283374 /nfs/dbraw/zinc/28/33/74/174283374.db2.gz BHSLZEASFYZCSA-GFCCVEGCSA-N 0 0 291.347 2.121 50 30 CEEARN N#Cc1ccc(Sc2nnc(-c3ccc[nH]3)o2)nc1 ZINC000040490265 174291517 /nfs/dbraw/zinc/29/15/17/174291517.db2.gz SUOVHXGKKJLENF-UHFFFAOYSA-N 0 0 269.289 2.483 50 30 CEEARN 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/nfs/dbraw/zinc/12/54/96/362125496.db2.gz HDNYDXPBOWCLKC-UHFFFAOYSA-N 0 0 274.267 2.099 50 30 CEEARN CC(C)COC[C@@H]1C[C@]2(C[C@H](C)C(=O)CC2=O)C(=O)O1 ZINC000012384709 343366547 /nfs/dbraw/zinc/36/65/47/343366547.db2.gz UAMDZKRTLUMYQV-PGUXBMHVSA-N 0 0 282.336 2.012 50 30 CEEARN C[C@H](O)[C@@H]1CCN(c2c(F)cc(C#N)cc2F)C1 ZINC000126816219 187263720 /nfs/dbraw/zinc/26/37/20/187263720.db2.gz KVDBSUCQOHZNAD-WCBMZHEXSA-N 0 0 252.264 2.044 50 30 CEEARN O=C(CN1CCNC(=O)C1)Nc1cccc2ncccc21 ZINC000082097282 539324205 /nfs/dbraw/zinc/32/42/05/539324205.db2.gz QRNSDKMEAQYFNB-UHFFFAOYSA-N 0 0 284.319 2.095 50 30 CEEARN CN(Cc1nnc2ccccn21)c1ncc(C#N)cc1Cl ZINC000071904167 343802264 /nfs/dbraw/zinc/80/22/64/343802264.db2.gz JODWSAPYSYDDLJ-UHFFFAOYSA-N 0 0 298.737 2.286 50 30 CEEARN N#C[C@@]1(NC(=O)CCOCc2ccccc2)CCSC1 ZINC000071828064 343801772 /nfs/dbraw/zinc/80/17/72/343801772.db2.gz MEVDQVBVFFOPIE-HNNXBMFYSA-N 0 0 290.388 2.109 50 30 CEEARN CN(C[C@H](C#N)CCC#N)C[C@@H]1COc2ccccc2O1 ZINC000048333830 362255090 /nfs/dbraw/zinc/25/50/90/362255090.db2.gz SIDVVADAXWXGBL-UONOGXRCSA-N 0 0 285.347 2.202 50 30 CEEARN N#C[C@]1(NC(=O)[C@@H]2Cc3ccccc3S2)CCSC1 ZINC000078597167 343958607 /nfs/dbraw/zinc/95/86/07/343958607.db2.gz MJCRGNBMCLGTTQ-GXTWGEPZSA-N 0 0 290.413 2.219 50 30 CEEARN N#C[C@]1(NC(=O)c2cc3ccccn3c2)CCSC1 ZINC000078964597 343967993 /nfs/dbraw/zinc/96/79/93/343967993.db2.gz YWFONQNREGTKLZ-CQSZACIVSA-N 0 0 271.345 2.068 50 30 CEEARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1ccc(C#N)cc1 ZINC000170599387 344485644 /nfs/dbraw/zinc/48/56/44/344485644.db2.gz CEVJYOJOASGNLS-LLVKDONJSA-N 0 0 296.326 2.330 50 30 CEEARN C=C(Cl)CS(=O)(=O)N[C@H](C)c1ncc(CC)s1 ZINC000195578819 344523573 /nfs/dbraw/zinc/52/35/73/344523573.db2.gz WALRPVVFWTXUPB-MRVPVSSYSA-N 0 0 294.829 2.438 50 30 CEEARN CC#CCNC(=O)Nc1cc(F)ccc1-n1cccn1 ZINC000225506969 344546088 /nfs/dbraw/zinc/54/60/88/344546088.db2.gz YIRYSJIXMZSKTR-UHFFFAOYSA-N 0 0 272.283 2.156 50 30 CEEARN O=[N+]([O-])c1ccc(-c2ccc(C=Nn3cnnc3)o2)cc1 ZINC000249921984 344631262 /nfs/dbraw/zinc/63/12/62/344631262.db2.gz WLPKAAWVDLMINJ-UHFFFAOYSA-N 0 0 283.247 2.329 50 30 CEEARN CC(=O)Nc1cccc2c1CCN(c1ccc(C#N)cn1)C2 ZINC000054125418 362513797 /nfs/dbraw/zinc/51/37/97/362513797.db2.gz JJCZOMBWKRJHCR-UHFFFAOYSA-N 0 0 292.342 2.474 50 30 CEEARN COc1ccc(C)cc1CS(=O)(=O)CCCC#N ZINC000097164115 185554320 /nfs/dbraw/zinc/55/43/20/185554320.db2.gz WVBQKGWOCSKLIT-UHFFFAOYSA-N 0 0 267.350 2.222 50 30 CEEARN N#C[C@@]1(NC(=O)/C=C/c2ccc(F)cc2)CCSC1 ZINC000058161044 362609307 /nfs/dbraw/zinc/60/93/07/362609307.db2.gz XWJGTFGCFFDYOV-ZRFDWSJLSA-N 0 0 276.336 2.354 50 30 CEEARN CC[C@@H](C#N)NC(=O)CNc1ccccc1Cl ZINC000058162952 362609964 /nfs/dbraw/zinc/60/99/64/362609964.db2.gz DYETVMXRVNXCCB-VIFPVBQESA-N 0 0 251.717 2.170 50 30 CEEARN C=C(Cl)COC(=O)c1ccc(N2CCOCC2)cc1 ZINC000058386679 362626271 /nfs/dbraw/zinc/62/62/71/362626271.db2.gz DSVQWPWLMVBSRJ-UHFFFAOYSA-N 0 0 281.739 2.433 50 30 CEEARN C=CCOC1CCN(C(=O)CC[C@@H]2CCCO2)CC1 ZINC000084638164 539518211 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/nfs/dbraw/zinc/25/92/97/361259297.db2.gz ZYKMFTIZOQZRIV-UHFFFAOYSA-N 0 0 289.331 2.111 50 30 CEEARN CN(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1 ZINC000003217342 361268202 /nfs/dbraw/zinc/26/82/02/361268202.db2.gz HXROGCGIEAOBKW-UHFFFAOYSA-N 0 0 294.310 2.378 50 30 CEEARN Cn1c(CCc2nc3ccccc3[nH]2)nnc1SCC#N ZINC000004131152 361301194 /nfs/dbraw/zinc/30/11/94/361301194.db2.gz FEHWORQCIIAXDF-UHFFFAOYSA-N 0 0 298.375 2.092 50 30 CEEARN CN(C)/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000004179654 361304098 /nfs/dbraw/zinc/30/40/98/361304098.db2.gz PWKOWTKAAWCQSU-GXDHUFHOSA-N 0 0 262.313 2.091 50 30 CEEARN Cc1ncc(CO)c(C=NNc2cccc(Cl)n2)c1O ZINC000004181644 361304118 /nfs/dbraw/zinc/30/41/18/361304118.db2.gz SLZZLIYYWHLRAN-OMCISZLKSA-N 0 0 292.726 2.082 50 30 CEEARN Cn1cc(Br)c(C=NNc2ccccn2)n1 ZINC000004348022 361313501 /nfs/dbraw/zinc/31/35/01/361313501.db2.gz DYHWYEMHDKWXET-AWNIVKPZSA-N 0 0 280.129 2.024 50 30 CEEARN Nc1cc(Cl)nc(N=NCc2ccccc2[N+](=O)[O-])n1 ZINC000004595704 361323085 /nfs/dbraw/zinc/32/30/85/361323085.db2.gz LUKAPZZRMFXHBT-MKMNVTDBSA-N 0 0 292.686 2.066 50 30 CEEARN Cc1c([C@H]2Nc3ccccc3C(=O)N2)cc(C#N)n1C ZINC000008394981 361343681 /nfs/dbraw/zinc/34/36/81/361343681.db2.gz BDZDHWDSJUSTSJ-AWEZNQCLSA-N 0 0 266.304 2.059 50 30 CEEARN CNC(=O)CCN(C)C(=O)Nc1cccc(C#N)c1 ZINC000082067910 363750114 /nfs/dbraw/zinc/75/01/14/363750114.db2.gz WMDDYIUZYQCQBA-UHFFFAOYSA-N 0 0 260.297 2.012 50 30 CEEARN N#Cc1ccc(F)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000011148535 361357020 /nfs/dbraw/zinc/35/70/20/361357020.db2.gz NVPSWFPDIUPDPH-UHFFFAOYSA-N 0 0 280.258 2.494 50 30 CEEARN CCCCNC(=S)NN=Cc1ccc(C#N)cc1 ZINC000012488371 361387264 /nfs/dbraw/zinc/38/72/64/361387264.db2.gz GTOLVPIARGYQSM-UHFFFAOYSA-N 0 0 260.366 2.156 50 30 CEEARN C=CCNC(=O)c1cc2cnn(C(C)C)c2nc1C ZINC000012606024 361393802 /nfs/dbraw/zinc/39/38/02/361393802.db2.gz AXJXSJMEZXDOBM-UHFFFAOYSA-N 0 0 258.325 2.236 50 30 CEEARN N#Cc1ccc(OS(=O)(=O)c2cccc(F)c2)cc1 ZINC000012598681 361393858 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N#CCC1(COC(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000096442784 526443314 /nfs/dbraw/zinc/44/33/14/526443314.db2.gz CMGDZHIZOHPSKR-UHFFFAOYSA-N 0 0 260.249 2.445 50 30 CEEARN N#CCN(CC(N)=O)Cc1ccc(-c2ccccc2)cc1 ZINC000053642131 526470913 /nfs/dbraw/zinc/47/09/13/526470913.db2.gz OGXNOPFPIAXZSQ-UHFFFAOYSA-N 0 0 279.343 2.164 50 30 CEEARN C#C[C@@H](C)OC(=O)C1CCN(C(=O)c2ccccc2)CC1 ZINC000096442441 527227524 /nfs/dbraw/zinc/22/75/24/527227524.db2.gz AKNXVTCSCYUKCN-CYBMUJFWSA-N 0 0 285.343 2.104 50 30 CEEARN CCOc1ccc(-c2nc(C/C(N)=N/O)c(C)o2)cc1 ZINC000096511646 528352073 /nfs/dbraw/zinc/35/20/73/528352073.db2.gz TXBFEAZKIGPKJE-UHFFFAOYSA-N 0 0 275.308 2.338 50 30 CEEARN C=C(Cl)Cn1nc(-c2ccc(F)cc2)oc1=O ZINC000032829863 622778568 /nfs/dbraw/zinc/77/85/68/622778568.db2.gz YIAXMZRUOUQEBF-UHFFFAOYSA-N 0 0 254.648 2.395 50 30 CEEARN CCCCC#C[C@@](C)(O)C[NH2+][C@@H](CCCC)C(=O)[O-] ZINC000022023357 623051498 /nfs/dbraw/zinc/05/14/98/623051498.db2.gz DBXWNBYAIDCPRJ-DZGCQCFKSA-N 0 0 269.385 2.164 50 30 CEEARN C=CCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)NCc1ccccc1 ZINC000004005687 628106359 /nfs/dbraw/zinc/10/63/59/628106359.db2.gz ZJJPDZWXHHFREV-HZPDHXFCSA-N 0 0 298.386 2.187 50 30 CEEARN CC1(C)CC(=O)C(=C2c3ccccc3NC2=O)C(=O)C1 ZINC000012384235 643333412 /nfs/dbraw/zinc/33/34/12/643333412.db2.gz CYNIUDARVDCKIH-UHFFFAOYSA-N 0 0 269.300 2.351 50 30 CEEARN C/C(=C/C(=O)N1CCOC[C@H]1C#N)c1cccc(Cl)c1 ZINC000083812825 806890624 /nfs/dbraw/zinc/89/06/24/806890624.db2.gz FIBKWNCIZMSVLV-SMJHDNPOSA-N 0 0 290.750 2.494 50 30 CEEARN C#CCCC1(CCC(=O)N2CCC[C@@H]3COCC[C@@H]32)N=N1 ZINC000952882492 815075872 /nfs/dbraw/zinc/07/58/72/815075872.db2.gz UPAWUIVWNGRXBT-KGLIPLIRSA-N 0 0 289.379 2.370 50 30 CEEARN Cc1cc2cc(NC(=O)N3CC[C@](O)(CC#N)C3)ccc2[nH]1 ZINC000952878681 815074160 /nfs/dbraw/zinc/07/41/60/815074160.db2.gz CXZBBNCFKORISN-MRXNPFEDSA-N 0 0 298.346 2.359 50 30 CEEARN N#Cc1cncc(CNc2ccnc(C3CC3)n2)c1 ZINC000952993566 815092986 /nfs/dbraw/zinc/09/29/86/815092986.db2.gz PBOCVPCPKIABHK-UHFFFAOYSA-N 0 0 251.293 2.233 50 30 CEEARN Cc1c(C#N)c(NC(=O)[C@H]2CCCO2)n2ccccc12 ZINC000585124911 813689082 /nfs/dbraw/zinc/68/90/82/813689082.db2.gz ZQFPWBNRKBFXRN-CYBMUJFWSA-N 0 0 269.304 2.237 50 30 CEEARN C=C(C)C[C@H](C)C(=O)Nc1cc(C)nn1CC(=O)OCC ZINC000585126911 813692001 /nfs/dbraw/zinc/69/20/01/813692001.db2.gz LBMLNRMOPPJMNS-NSHDSACASA-N 0 0 293.367 2.295 50 30 CEEARN C[C@@H](C#N)OC(=O)Cc1csc(-c2ccco2)n1 ZINC000027615718 260133131 /nfs/dbraw/zinc/13/31/31/260133131.db2.gz SLNGLRZENGLEAT-QMMMGPOBSA-N 0 0 262.290 2.401 50 30 CEEARN CN(CC#N)S(=O)(=O)c1ccc(C(C)(C)C)s1 ZINC000095939316 185035334 /nfs/dbraw/zinc/03/53/34/185035334.db2.gz QMEOENHIAUWTME-UHFFFAOYSA-N 0 0 272.395 2.190 50 30 CEEARN CN(CCC#N)[C@H](CO)c1cccc(Br)c1 ZINC000095980927 185053191 /nfs/dbraw/zinc/05/31/91/185053191.db2.gz RQPJALONUXMENU-GFCCVEGCSA-N 0 0 283.169 2.328 50 30 CEEARN N#CCN(CCO)Cc1ccc(Cl)c(Cl)c1 ZINC000095981827 185053852 /nfs/dbraw/zinc/05/38/52/185053852.db2.gz BYTQUKDJNKTNJA-UHFFFAOYSA-N 0 0 259.136 2.311 50 30 CEEARN Cc1cc(C)nc(C(C#N)=C([O-])c2ccn3c[nH+]cc3c2)n1 ZINC000095987666 185057066 /nfs/dbraw/zinc/05/70/66/185057066.db2.gz OVLRGDHRFYQIHZ-CQSZACIVSA-N 0 0 291.314 2.231 50 30 CEEARN CC[C@@H](C)Oc1cc(C(=O)NC(C)(C)C#N)ccn1 ZINC000095991420 185058789 /nfs/dbraw/zinc/05/87/89/185058789.db2.gz KSDZOKSPZOUFEC-SNVBAGLBSA-N 0 0 261.325 2.291 50 30 CEEARN N#Cc1ccc(CS(=O)(=O)Nc2ncccc2F)cc1 ZINC000095994113 185059716 /nfs/dbraw/zinc/05/97/16/185059716.db2.gz NWJZLGQEEGPAGW-UHFFFAOYSA-N 0 0 291.307 2.034 50 30 CEEARN CN(C)c1cccc(NC(=O)C2(C#N)CCCC2)n1 ZINC000096006480 185062978 /nfs/dbraw/zinc/06/29/78/185062978.db2.gz FPGDNVWYCZQEBS-UHFFFAOYSA-N 0 0 258.325 2.170 50 30 CEEARN CC(C)Cc1nc(CNC(=O)c2ccc(C#N)cc2)no1 ZINC000033328364 361778123 /nfs/dbraw/zinc/77/81/23/361778123.db2.gz OGNIBNFRDQFIOX-UHFFFAOYSA-N 0 0 284.319 2.070 50 30 CEEARN C[C@@H]1CN(Cc2cn3ccccc3c2C#N)CCO1 ZINC000032888365 361763197 /nfs/dbraw/zinc/76/31/97/361763197.db2.gz BDERFESULRGEJD-GFCCVEGCSA-N 0 0 255.321 2.032 50 30 CEEARN C=C(Br)CN1CCCC[C@@H]1c1nc[nH]n1 ZINC000121711969 365605534 /nfs/dbraw/zinc/60/55/34/365605534.db2.gz JLBRUZBIXWDRPT-SECBINFHSA-N 0 0 271.162 2.240 50 30 CEEARN C[C@@H]1CO[C@@H](C)CN1CCOc1cccc(C#N)c1 ZINC000035784615 361822957 /nfs/dbraw/zinc/82/29/57/361822957.db2.gz LWGBDWPMDGCLRC-OLZOCXBDSA-N 0 0 260.337 2.046 50 30 CEEARN CC(C)[C@](C)(C#N)NC(=O)CNc1ccccc1F ZINC000036393051 361844944 /nfs/dbraw/zinc/84/49/44/361844944.db2.gz VCJBLKYINGTPTD-AWEZNQCLSA-N 0 0 263.316 2.292 50 30 CEEARN CN(C)c1ccc(C(=O)/C=C\c2cnn(C)c2)cc1 ZINC000096939697 185133270 /nfs/dbraw/zinc/13/32/70/185133270.db2.gz NVUQLXZDFDEJDR-WTKPLQERSA-N 0 0 255.321 2.382 50 30 CEEARN CN1CCN(c2cc(Br)ccc2C#N)CC1 ZINC000040450122 361994712 /nfs/dbraw/zinc/99/47/12/361994712.db2.gz NSGFVJRJPYWGDI-UHFFFAOYSA-N 0 0 280.169 2.073 50 30 CEEARN N#CCN1CCN(C(=O)Nc2ccccc2Cl)CC1 ZINC000070141375 539172762 /nfs/dbraw/zinc/17/27/62/539172762.db2.gz HOHYQMBDRGGUBE-UHFFFAOYSA-N 0 0 278.743 2.013 50 30 CEEARN CSc1nc2nc(N)c(C#N)c(-c3ccc(C)cc3)n2n1 ZINC000041181227 362024359 /nfs/dbraw/zinc/02/43/59/362024359.db2.gz CRSCVWAVCGDDEH-UHFFFAOYSA-N 0 0 296.359 2.276 50 30 CEEARN COC(=O)C(=O)[C@@H](C#N)c1ccc(Cl)cc1Cl ZINC000041405576 362033688 /nfs/dbraw/zinc/03/36/88/362033688.db2.gz KUIOYOUVZXQQAO-QMMMGPOBSA-N 0 0 272.087 2.343 50 30 CEEARN N#Cc1ncn(Cc2ccc(C(F)(F)F)cc2)n1 ZINC000014144362 343367923 /nfs/dbraw/zinc/36/79/23/343367923.db2.gz WBPAGKCDYRSQJY-UHFFFAOYSA-N 0 0 252.199 2.217 50 30 CEEARN N#Cc1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)c(F)c1 ZINC000075505372 343854390 /nfs/dbraw/zinc/85/43/90/343854390.db2.gz BNKDSVIXGISNAG-UHFFFAOYSA-N 0 0 282.234 2.103 50 30 CEEARN CCNC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000048426941 362269588 /nfs/dbraw/zinc/26/95/88/362269588.db2.gz QYSITCXEADHXIA-UHFFFAOYSA-N 0 0 270.254 2.376 50 30 CEEARN Cc1nc2ccccn2c1CSc1ncc(C#N)c(N)n1 ZINC000078876789 343965381 /nfs/dbraw/zinc/96/53/81/343965381.db2.gz VKFSVFHCFHGFBH-UHFFFAOYSA-N 0 0 296.359 2.179 50 30 CEEARN O=C(Nc1nnc(-c2ccsc2)o1)C1=COCCO1 ZINC000049029156 362325327 /nfs/dbraw/zinc/32/53/27/362325327.db2.gz QQTYWNOPMDSBLN-UHFFFAOYSA-N 0 0 279.277 2.274 50 30 CEEARN C[C@@H](C#N)CNS(=O)(=O)Cc1ccc(F)c(Cl)c1 ZINC000084640056 344087976 /nfs/dbraw/zinc/08/79/76/344087976.db2.gz RQIUITYVUJWXQT-QMMMGPOBSA-N 0 0 290.747 2.058 50 30 CEEARN C/C(=C/c1ccc(F)cc1)C(=O)N[C@H](C#N)[C@@H]1CCOC1 ZINC000097212926 344243494 /nfs/dbraw/zinc/24/34/94/344243494.db2.gz NNTQYTPUEXPMRC-JPAZDARGSA-N 0 0 288.322 2.274 50 30 CEEARN COC1(CNC(=O)NCc2cc(C#N)ccc2F)CCC1 ZINC000097235940 344243965 /nfs/dbraw/zinc/24/39/65/344243965.db2.gz HOKXOCKTESVSMX-UHFFFAOYSA-N 0 0 291.326 2.066 50 30 CEEARN COC(=O)[C@@H](C#N)c1cccc(Br)c1 ZINC000049840327 362379927 /nfs/dbraw/zinc/37/99/27/362379927.db2.gz AZNZNBAMGQKRKI-VIFPVBQESA-N 0 0 254.083 2.229 50 30 CEEARN CN(CC(=O)N(C)C(C)(C)C#N)c1ccccc1F ZINC000058315364 282338418 /nfs/dbraw/zinc/33/84/18/282338418.db2.gz GFWGCSKALYIPTO-UHFFFAOYSA-N 0 0 263.316 2.022 50 30 CEEARN C=CCc1cc(C=Cc2nccc(=O)[nH]2)cc(OC)c1O ZINC000170641724 344487496 /nfs/dbraw/zinc/48/74/96/344487496.db2.gz FXINWYOEDQLMOJ-AATRIKPKSA-N 0 0 284.315 2.383 50 30 CEEARN COC(=O)c1cc(/C=C2/Cc3c(cccc3O)C2=O)c[nH]1 ZINC000170656990 344487879 /nfs/dbraw/zinc/48/78/79/344487879.db2.gz RESOVISTWXCBLU-YHYXMXQVSA-N 0 0 283.283 2.329 50 30 CEEARN CO/N=C(\C(N)=S)c1ncc(C(F)(F)F)cc1Cl ZINC000261494799 344653068 /nfs/dbraw/zinc/65/30/68/344653068.db2.gz HOYJHSGAGWCAAN-APSNUPSMSA-N 0 0 297.689 2.390 50 30 CEEARN N#Cc1cccc(NC(=O)N[C@H](CO)c2ccccc2)c1 ZINC000057825337 362596638 /nfs/dbraw/zinc/59/66/38/362596638.db2.gz ZEHOMGWBTMEZTQ-OAHLLOKOSA-N 0 0 281.315 2.413 50 30 CEEARN C#CCOc1ccccc1CN(C)Cc1noc(CC)n1 ZINC000083830414 539476577 /nfs/dbraw/zinc/47/65/77/539476577.db2.gz JSRBKXCYZNJPOB-UHFFFAOYSA-N 0 0 285.347 2.276 50 30 CEEARN N#Cc1cnn(C(=O)CCc2nc3ccccc3s2)c1N ZINC000058264890 362616957 /nfs/dbraw/zinc/61/69/57/362616957.db2.gz OISINFMBLBOAMA-UHFFFAOYSA-N 0 0 297.343 2.220 50 30 CEEARN C=CCNC(=O)/C=C\c1ccc2c(c1)OCCCO2 ZINC000098053495 185677873 /nfs/dbraw/zinc/67/78/73/185677873.db2.gz NDGCMZSVJUCQEP-ALCCZGGFSA-N 0 0 259.305 2.163 50 30 CEEARN N#Cc1ccc(CN2CCN(c3ccccn3)CC2)c(F)c1 ZINC000012692709 136567006 /nfs/dbraw/zinc/56/70/06/136567006.db2.gz QRLZWOGEAZHAHN-UHFFFAOYSA-N 0 0 296.349 2.415 50 30 CEEARN C=CC[C@]1(CO)CCCN(C(=O)c2ccc(OC)o2)C1 ZINC000091746125 180245392 /nfs/dbraw/zinc/24/53/92/180245392.db2.gz WYUAKUBTZOWRHP-HNNXBMFYSA-N 0 0 279.336 2.079 50 30 CEEARN N#Cc1cc(F)c(N2CCC[C@H](C3OCCO3)C2)c(F)c1 ZINC000071904176 363118281 /nfs/dbraw/zinc/11/82/81/363118281.db2.gz XXUBJLGZJVIQRZ-NSHDSACASA-N 0 0 294.301 2.426 50 30 CEEARN Cc1cc(C)n(C[C@@H]2CCCN2C[C@H](C#N)CCC#N)n1 ZINC000071877003 363118402 /nfs/dbraw/zinc/11/84/02/363118402.db2.gz AEYHBYZEENOHMB-HOTGVXAUSA-N 0 0 285.395 2.408 50 30 CEEARN C#Cc1cccc(NC(=O)N[C@H](CO)[C@H](C)CC)c1 ZINC000071921452 363119542 /nfs/dbraw/zinc/11/95/42/363119542.db2.gz AQDUQRSPZADFCE-BXUZGUMPSA-N 0 0 260.337 2.196 50 30 CEEARN N#Cc1ccc(C(=O)O[C@@H](C2CC2)C(F)(F)F)[nH]1 ZINC000155254325 188194648 /nfs/dbraw/zinc/19/46/48/188194648.db2.gz SZXHGFHRRZMUFG-VIFPVBQESA-N 0 0 258.199 2.384 50 30 CEEARN N#Cc1ccc(C(=O)O[C@H](C2CC2)C(F)(F)F)[nH]1 ZINC000155254433 188194658 /nfs/dbraw/zinc/19/46/58/188194658.db2.gz SZXHGFHRRZMUFG-SECBINFHSA-N 0 0 258.199 2.384 50 30 CEEARN Cc1ccc(C)c(NC(=O)C(=O)N(CCC#N)CC2CC2)c1 ZINC000132796537 366172065 /nfs/dbraw/zinc/17/20/65/366172065.db2.gz FKANBDFJMBCHKV-UHFFFAOYSA-N 0 0 299.374 2.394 50 30 CEEARN N#Cc1cccc(C(=O)NC[C@]2(O)CCc3ccccc32)c1 ZINC000075155640 363444946 /nfs/dbraw/zinc/44/49/46/363444946.db2.gz WAMLAWMBCFNSQK-GOSISDBHSA-N 0 0 292.338 2.122 50 30 CEEARN Cc1nc([C@@H]2CCCN2CCOc2cccc(C#N)c2)no1 ZINC000075573084 363475790 /nfs/dbraw/zinc/47/57/90/363475790.db2.gz YVXDCMFLMOQQOT-HNNXBMFYSA-N 0 0 298.346 2.466 50 30 CEEARN COc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1 ZINC000000236179 538832844 /nfs/dbraw/zinc/83/28/44/538832844.db2.gz MLPFDRVYCKZVEL-SYZQJQIISA-N 0 0 271.107 2.476 50 30 CEEARN C=CCNC(=O)CSc1nccc(-c2ccco2)n1 ZINC000002789652 540400589 /nfs/dbraw/zinc/40/05/89/540400589.db2.gz UMOQZAUANYFFDN-UHFFFAOYSA-N 0 0 275.333 2.131 50 30 CEEARN CC(C)c1ccc(C#N)c(N2CCC[C@H](O)CC2)n1 ZINC000670466642 540424557 /nfs/dbraw/zinc/42/45/57/540424557.db2.gz KBLAKOMJURKKST-ZDUSSCGKSA-N 0 0 259.353 2.428 50 30 CEEARN N#Cc1cc(Br)c(N)c(Br)n1 ZINC000143474349 366569449 /nfs/dbraw/zinc/56/94/49/366569449.db2.gz WGYFZNHBISANEE-UHFFFAOYSA-N 0 0 276.919 2.060 50 30 CEEARN C=CCn1c(CNC(=O)OC(C)(C)C)n[nH]c1=S ZINC000000161671 361137158 /nfs/dbraw/zinc/13/71/58/361137158.db2.gz FTCUGLKYNJDLTP-UHFFFAOYSA-N 0 0 270.358 2.151 50 30 CEEARN O=C(c1ccc(C#Cc2ccccc2)o1)N1CCOCC1 ZINC000000170556 361139906 /nfs/dbraw/zinc/13/99/06/361139906.db2.gz ZUGIIAQWAIHNTP-UHFFFAOYSA-N 0 0 281.311 2.152 50 30 CEEARN C#C[C@@](C)(CC)NC(=O)c1ccc(OC)c(OC)c1 ZINC000000100072 361128089 /nfs/dbraw/zinc/12/80/89/361128089.db2.gz AXVWGMWNLRUAEQ-HNNXBMFYSA-N 0 0 261.321 2.236 50 30 biogenic,in-vitro CEEARN 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C#Cc1cccc(NC(=O)[C@H](C)NC(=O)c2ccoc2)c1 ZINC000044974782 184563122 /nfs/dbraw/zinc/56/31/22/184563122.db2.gz LKQBIHJTBPKNON-NSHDSACASA-N 0 0 282.299 2.018 50 30 CEEARN C#CCN(C)C(=O)c1cncc(-c2ccccc2)c1 ZINC000191013789 533097781 /nfs/dbraw/zinc/09/77/81/533097781.db2.gz JEUJBYSCBGJSRI-UHFFFAOYSA-N 0 0 250.301 2.454 50 30 CEEARN C=C[C@H](C)[C@H](NCc1cccc(F)c1)C(=O)OC ZINC000521393932 256855092 /nfs/dbraw/zinc/85/50/92/256855092.db2.gz XXNWSSTXFBVOSE-GWCFXTLKSA-N 0 0 251.301 2.279 50 30 CEEARN N#CCC[C@H](C#N)CN1C(=O)C[C@H](Cc2ccccc2)C1=O ZINC000191402220 130231524 /nfs/dbraw/zinc/23/15/24/130231524.db2.gz UWWWYYWWABTJMQ-CABCVRRESA-N 0 0 295.342 2.048 50 30 CEEARN C[C@@H](CN1CC(O)(CC#N)C1)c1cccc(Cl)c1 ZINC000191919116 130328715 /nfs/dbraw/zinc/32/87/15/130328715.db2.gz QIYBUHFZEJPYGB-NSHDSACASA-N 0 0 264.756 2.404 50 30 CEEARN C=CCN(C)C(=O)Nc1ccc(C(C)(C)C(N)=O)cc1 ZINC000225422338 130811224 /nfs/dbraw/zinc/81/12/24/130811224.db2.gz WNDSFPWGERKJKV-UHFFFAOYSA-N 0 0 275.352 2.099 50 30 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CCOC1CC(CCNC(=O)N2CCO[C@H]3CCC[C@H]32)C1 ZINC000328588356 394554059 /nfs/dbraw/zinc/55/40/59/394554059.db2.gz OBQIXCPYGSZSQO-CVSAEHQPSA-N 0 0 296.411 2.359 50 30 CEEARN C=CCNC(=O)c1ccc(NCc2ccnc(OC)c2)nc1 ZINC000075610770 394613142 /nfs/dbraw/zinc/61/31/42/394613142.db2.gz FLWPXQDXXWKHEJ-UHFFFAOYSA-N 0 0 298.346 2.013 50 30 CEEARN CN(C(=O)c1ccc(C#N)[nH]1)c1ccc(F)c(F)c1 ZINC000095433580 394673331 /nfs/dbraw/zinc/67/33/31/394673331.db2.gz BVWXCXAHIXSCRI-UHFFFAOYSA-N 0 0 261.231 2.441 50 30 CEEARN CC(=O)N1CCN(Cc2ccc(F)cc2C#N)C(C)(C)C1 ZINC000095986103 394674436 /nfs/dbraw/zinc/67/44/36/394674436.db2.gz PQDXVNBLQZMVNX-UHFFFAOYSA-N 0 0 289.354 2.140 50 30 CEEARN N#Cc1ccc(NCCSCCCO)c(F)c1 ZINC000096429425 394690379 /nfs/dbraw/zinc/69/03/79/394690379.db2.gz AURDXFHPMGSMEU-UHFFFAOYSA-N 0 0 254.330 2.225 50 30 CEEARN N#Cc1cnc(N2CCO[C@@H](c3ccccc3F)C2)cn1 ZINC000123581390 394829337 /nfs/dbraw/zinc/82/93/37/394829337.db2.gz SNMGPTMBLHJCIU-CQSZACIVSA-N 0 0 284.294 2.065 50 30 CEEARN 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C=CC[NH2+][C@@H](CC(=O)Nc1cccc2ccccc21)C(=O)[O-] ZINC000004280100 169952970 /nfs/dbraw/zinc/95/29/70/169952970.db2.gz TWAQJPKYMZZJJW-HNNXBMFYSA-N 0 0 298.342 2.397 50 30 CEEARN C=CCN1C(=O)S[C@@H](CC(=O)Nc2ccccc2)C1=O ZINC000004488313 169971790 /nfs/dbraw/zinc/97/17/90/169971790.db2.gz RQTDNRUKTACVGG-NSHDSACASA-N 0 0 290.344 2.265 50 30 CEEARN COCc1cc(C)nc2sc(/C(C)=N/N)c(N)c21 ZINC000004708431 170002812 /nfs/dbraw/zinc/00/28/12/170002812.db2.gz QAQCUDYYNHADLF-FRKPEAEDSA-N 0 0 264.354 2.016 50 30 CEEARN N=C(NOC(=O)c1ccno1)c1ccc(C(F)(F)F)cc1 ZINC000004710040 170003071 /nfs/dbraw/zinc/00/30/71/170003071.db2.gz WHQQUUVIHQOHHD-UHFFFAOYSA-N 0 0 299.208 2.171 50 30 CEEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1[C@@H]1CC=CCC1 ZINC000004845386 170029901 /nfs/dbraw/zinc/02/99/01/170029901.db2.gz LTOJZXSFUFWCHX-YPMHNXCESA-N 0 0 276.336 2.027 50 30 CEEARN C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C ZINC000004962895 170045529 /nfs/dbraw/zinc/04/55/29/170045529.db2.gz IOGFBFUSBVLQMS-PSOPSSQASA-N 0 0 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CCCCC[C@@H]1C[C@H](C/C(C)=N/NC(N)=S)C(=O)O1 ZINC000012419697 170487077 /nfs/dbraw/zinc/48/70/77/170487077.db2.gz PRQLSEQBFCHARA-ALNRQSLMSA-N 0 0 285.413 2.098 50 30 CEEARN C[C@H]1CCCN(C(=O)CNc2cccc(C#N)c2)C1 ZINC000012536416 170494841 /nfs/dbraw/zinc/49/48/41/170494841.db2.gz MQDGYNVKPSCZJF-LBPRGKRZSA-N 0 0 257.337 2.229 50 30 CEEARN C[C@@H](NC(=O)COc1ccccc1C#N)c1ccncc1 ZINC000012632688 170501907 /nfs/dbraw/zinc/50/19/07/170501907.db2.gz OEPKHNSWYRRBFH-GFCCVEGCSA-N 0 0 281.315 2.209 50 30 CEEARN C=CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2C ZINC000014815157 170645974 /nfs/dbraw/zinc/64/59/74/170645974.db2.gz FEJFVNURZNTBOF-UHFFFAOYSA-N 0 0 270.336 2.070 50 30 CEEARN N#Cc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1 ZINC000016101222 170687680 /nfs/dbraw/zinc/68/76/80/170687680.db2.gz STVGOFZEVBFLBO-UHFFFAOYSA-N 0 0 276.292 2.498 50 30 CEEARN CCCCC[C@H]1C[C@H](CC#CCN2CCOCC2)C(=O)O1 ZINC000020436910 171202326 /nfs/dbraw/zinc/20/23/26/171202326.db2.gz QAANQFFTQRKOJX-HOTGVXAUSA-N 0 0 293.407 2.224 50 30 CEEARN N#Cc1cn(Cc2cccc(Cl)c2)nc1[N+](=O)[O-] ZINC000020437335 171202374 /nfs/dbraw/zinc/20/23/74/171202374.db2.gz AIKXNQYXUOVNHW-UHFFFAOYSA-N 0 0 262.656 2.365 50 30 CEEARN CC(C)(C)OC(=O)N[C@@H](CC(=O)NO)c1ccc(F)cc1 ZINC000035629901 172310954 /nfs/dbraw/zinc/31/09/54/172310954.db2.gz HMKUOJOIHMASFQ-NSHDSACASA-N 0 0 298.314 2.287 50 30 CEEARN N#Cc1c(N)nc(-c2cccc(O)c2)cc1-c1c[nH]cn1 ZINC000038878491 174158783 /nfs/dbraw/zinc/15/87/83/174158783.db2.gz WXENFLGETGGSKD-UHFFFAOYSA-N 0 0 277.287 2.298 50 30 CEEARN C[C@H](NC(=O)CSCC#N)c1ccc(F)cc1 ZINC000040513020 174305634 /nfs/dbraw/zinc/30/56/34/174305634.db2.gz GNAQVYQQVWYECM-VIFPVBQESA-N 0 0 252.314 2.260 50 30 CEEARN C[C@@H](C#N)CN(C)c1ncnc2c1cnn2-c1ccccc1 ZINC000040527840 174315027 /nfs/dbraw/zinc/31/50/27/174315027.db2.gz VJHMGTCSEAQIJF-LBPRGKRZSA-N 0 0 292.346 2.411 50 30 CEEARN CN(CCCNC(=O)c1cccc(C#N)c1)CC(F)(F)F ZINC000040534144 174319077 /nfs/dbraw/zinc/31/90/77/174319077.db2.gz IUQDGVCQJXDELZ-UHFFFAOYSA-N 0 0 299.296 2.172 50 30 CEEARN C=CCN(CC=C)c1ccc(S(=O)(=O)CC)c(N)c1 ZINC000042783767 174879154 /nfs/dbraw/zinc/87/91/54/174879154.db2.gz QONFTUOZJYTGJZ-UHFFFAOYSA-N 0 0 280.393 2.241 50 30 CEEARN COc1ccc(C(=O)Cc2ccccc2C#N)cn1 ZINC000043210654 174984166 /nfs/dbraw/zinc/98/41/66/174984166.db2.gz HNFDJSSNOOEUGC-UHFFFAOYSA-N 0 0 252.273 2.387 50 30 CEEARN CC1=C/C(=N\NS(=O)(=O)c2ccccc2)CCC1 ZINC000043762129 175105378 /nfs/dbraw/zinc/10/53/78/175105378.db2.gz JZOAMAJMYAMTND-OWBHPGMISA-N 0 0 264.350 2.451 50 30 CEEARN Cc1c([C@@H](C)NC(=O)NCc2ccc(C#N)cc2)cnn1C ZINC000048252575 175423341 /nfs/dbraw/zinc/42/33/41/175423341.db2.gz OWFBISOSOFOOOD-LLVKDONJSA-N 0 0 297.362 2.161 50 30 CEEARN CCCCS(=O)(=O)N[C@@H](C)c1ccc(C#N)cc1 ZINC000049078187 175462444 /nfs/dbraw/zinc/46/24/44/175462444.db2.gz CBSRFEYGNQHUJJ-NSHDSACASA-N 0 0 266.366 2.339 50 30 CEEARN CC(C)CNC(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000065489200 175742356 /nfs/dbraw/zinc/74/23/56/175742356.db2.gz JHCYFFKJTPHEKY-UHFFFAOYSA-N 0 0 298.350 2.104 50 30 CEEARN 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C=CCn1c(S[C@H](C)C(N)=O)nnc1-c1ccccc1 ZINC000002640819 169817287 /nfs/dbraw/zinc/81/72/87/169817287.db2.gz IGHLREQULNXFRF-SNVBAGLBSA-N 0 0 288.376 2.097 50 30 CEEARN C[C@@H](c1cccc(C#N)c1)N1CCN(C(=O)C(F)F)CC1 ZINC000408514890 375505403 /nfs/dbraw/zinc/50/54/03/375505403.db2.gz IPDKFGCPSXQGHX-NSHDSACASA-N 0 0 293.317 2.029 50 30 CEEARN C#CCOCSc1nnc(-c2ccco2)n1CC ZINC000292640853 377260916 /nfs/dbraw/zinc/26/09/16/377260916.db2.gz JLFRJHLWDYFBCL-UHFFFAOYSA-N 0 0 263.322 2.257 50 30 CEEARN CCC[C@]1(C)C(=O)NCCN1Cc1cccc(C#N)c1F ZINC000331322892 377378011 /nfs/dbraw/zinc/37/80/11/377378011.db2.gz LRJZKUXPUKWMOC-MRXNPFEDSA-N 0 0 289.354 2.188 50 30 CEEARN C[C@H](NC(=O)CN[C@H]1CCC[C@H]1C#N)c1cccs1 ZINC000332247030 377550415 /nfs/dbraw/zinc/55/04/15/377550415.db2.gz ATTZSHHGFOXELW-SRVKXCTJSA-N 0 0 277.393 2.207 50 30 CEEARN Cc1ccc(NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000334159553 380246338 /nfs/dbraw/zinc/24/63/38/380246338.db2.gz XQBJCIGVZKQLAO-NSHDSACASA-P 0 0 285.414 2.026 50 30 CEEARN C#CCOC(=O)c1cc2c(nc3sccn23)s1 ZINC000046248042 542346196 /nfs/dbraw/zinc/34/61/96/542346196.db2.gz CYPYLKARAICPTC-UHFFFAOYSA-N 0 0 262.315 2.401 50 30 CEEARN N#Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O ZINC000000527744 169662407 /nfs/dbraw/zinc/66/24/07/169662407.db2.gz WBZXUIUTQRACSG-UHFFFAOYSA-N 0 0 292.294 2.233 50 30 CEEARN O=C1c2ccccc2C(=O)N1/N=C/c1cccs1 ZINC000000362056 285020181 /nfs/dbraw/zinc/02/01/81/285020181.db2.gz WQDVCKVNWIJFEV-RIYZIHGNSA-N 0 0 256.286 2.378 50 30 CEEARN C[C@@H]1CN(c2oc(-c3ccco3)nc2C#N)C[C@@H](C)O1 ZINC000000542706 169665272 /nfs/dbraw/zinc/66/52/72/169665272.db2.gz ABXBFSUJQIDIAF-NXEZZACHSA-N 0 0 273.292 2.420 50 30 CEEARN Cc1ccc2cccc(C(=O)N[C@@H](C#N)[C@H]3CCOC3)c2n1 ZINC000095400508 184966874 /nfs/dbraw/zinc/96/68/74/184966874.db2.gz BVRKUWJPDCPSIN-ZFWWWQNUSA-N 0 0 295.342 2.202 50 30 CEEARN N#Cc1ccc(F)c(COC(=O)C2=CCCCO2)c1 ZINC000095426898 184979505 /nfs/dbraw/zinc/97/95/05/184979505.db2.gz MOWBQJADKDNNIV-UHFFFAOYSA-N 0 0 261.252 2.435 50 30 CEEARN CCC(CC)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000026721903 134749596 /nfs/dbraw/zinc/74/95/96/134749596.db2.gz VLCLKNRKECAISU-UHFFFAOYSA-N 0 0 286.379 2.038 50 30 CEEARN C[C@H](c1nccs1)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000275049400 135102616 /nfs/dbraw/zinc/10/26/16/135102616.db2.gz YARZRISLXLTRSD-GFCCVEGCSA-N 0 0 299.403 2.293 50 30 CEEARN C=CCn1c2ccccc2nc1-c1nonc1NC(C)=O ZINC000000063874 394447789 /nfs/dbraw/zinc/44/77/89/394447789.db2.gz BDDPDOGLMHMIGJ-UHFFFAOYSA-N 0 0 283.291 2.231 50 30 CEEARN CO/N=C(/CNC(=O)C1CC1)c1ccc(Cl)cc1 ZINC000005719833 394459115 /nfs/dbraw/zinc/45/91/15/394459115.db2.gz PZWTUHOHYAPSRZ-VBKFSLOCSA-N 0 0 266.728 2.217 50 30 CEEARN CC[C@]1(C)Cc2nc(N3CCOCC3)c(C#N)cc2CO1 ZINC000020591371 394472336 /nfs/dbraw/zinc/47/23/36/394472336.db2.gz OFVSDGZMSPLDMW-MRXNPFEDSA-N 0 0 287.363 2.031 50 30 CEEARN C[C@H]1OCC[C@@]1(C)Nc1ccc(C#N)cc1[N+](=O)[O-] ZINC000230100141 394478227 /nfs/dbraw/zinc/47/82/27/394478227.db2.gz UJSVNRLMFQWXDO-NOZJJQNGSA-N 0 0 261.281 2.446 50 30 CEEARN CC(=O)C1=C(c2ccccc2)Nn2c(C)nnc2S1 ZINC000027526282 394479984 /nfs/dbraw/zinc/47/99/84/394479984.db2.gz RFZYESQPMZEYBG-UHFFFAOYSA-N 0 0 272.333 2.194 50 30 CEEARN C=CCNC(=O)CSc1nc2ccccc2nc1C ZINC000029281754 394483099 /nfs/dbraw/zinc/48/30/99/394483099.db2.gz LGCQCGRZGRIXJM-UHFFFAOYSA-N 0 0 273.361 2.333 50 30 CEEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1/C=C\c1ccccc1 ZINC000033446748 394492424 /nfs/dbraw/zinc/49/24/24/394492424.db2.gz VZGUXSZZCFFTBB-CFYYFVFUSA-N 0 0 298.342 2.384 50 30 CEEARN N#Cc1ncn(-c2nc(-c3ccncc3)nc3ccccc32)n1 ZINC000055397552 394561961 /nfs/dbraw/zinc/56/19/61/394561961.db2.gz YECXXTMCGWEIJR-UHFFFAOYSA-N 0 0 299.297 2.144 50 30 CEEARN N#CCN(C(=O)CCCOc1cccc(F)c1)C1CC1 ZINC000058341690 394565678 /nfs/dbraw/zinc/56/56/78/394565678.db2.gz JVBIZSBZKLDRIT-UHFFFAOYSA-N 0 0 276.311 2.499 50 30 CEEARN CC(C)n1ncc2c1C[C@H](NC(=O)[C@H]1CCC(=O)N1)CC2 ZINC000329521129 394569759 /nfs/dbraw/zinc/56/97/59/394569759.db2.gz OTLAPWDCHOMMPF-VXGBXAGGSA-N 0 0 290.367 2.397 50 30 CEEARN CCOc1ccc(N[C@@H](C)C(=O)N(C)CCC#N)cc1F ZINC000071902535 394589845 /nfs/dbraw/zinc/58/98/45/394589845.db2.gz LFVPPHPZXSUYMK-NSHDSACASA-N 0 0 293.342 2.397 50 30 CEEARN C=CCn1nnnc1SCc1ccc(C#N)cc1 ZINC000048873378 394535242 /nfs/dbraw/zinc/53/52/42/394535242.db2.gz AWUHHFLXDXROMM-UHFFFAOYSA-N 0 0 257.322 2.023 50 30 CEEARN N#Cc1ccc(N2CCS(=O)CC2)cc1C(F)(F)F ZINC000049692823 394550758 /nfs/dbraw/zinc/55/07/58/394550758.db2.gz OYDCVUALNLSPIG-UHFFFAOYSA-N 0 0 288.294 2.146 50 30 CEEARN C=C(Br)CN1C[C@H](C)O[C@@H](C2CC2)C1 ZINC000328588686 394553828 /nfs/dbraw/zinc/55/38/28/394553828.db2.gz MQZNMLZBYODTBW-GXSJLCMTSA-N 0 0 260.175 2.394 50 30 CEEARN C#CCN(CCS(=O)(=O)CC)[C@H]1CCc2ccccc21 ZINC000075141017 394611538 /nfs/dbraw/zinc/61/15/38/394611538.db2.gz OHWFPSSNLCORSE-INIZCTEOSA-N 0 0 291.416 2.044 50 30 CEEARN CN(C)C(=O)[C@@H]1CCCN1c1cc(C#N)nc2ccccc21 ZINC000079016530 394629105 /nfs/dbraw/zinc/62/91/05/394629105.db2.gz JWTRZYYIQRIJFY-HNNXBMFYSA-N 0 0 294.358 2.163 50 30 CEEARN CN(C)c1ccc(C(=O)N(CCC#N)Cc2ccco2)cn1 ZINC000079333490 394631104 /nfs/dbraw/zinc/63/11/04/394631104.db2.gz OGIZBKONKAJEFY-UHFFFAOYSA-N 0 0 298.346 2.297 50 30 CEEARN C#CCOc1cccc(NC(=O)N[C@@H](CC)COC)c1 ZINC000096415957 394684330 /nfs/dbraw/zinc/68/43/30/394684330.db2.gz BKMHRSQVQRZNJF-LBPRGKRZSA-N 0 0 276.336 2.245 50 30 CEEARN C=C(Cl)CN(C[C@@H]1CCCO1)C[C@@H]1CCCO1 ZINC000047775854 400184173 /nfs/dbraw/zinc/18/41/73/400184173.db2.gz BJKDEEVCMIQFEJ-STQMWFEESA-N 0 0 259.777 2.399 50 30 CEEARN C=C(Cl)COC(=O)c1cccc(NC(N)=O)c1 ZINC000045868420 400161067 /nfs/dbraw/zinc/16/10/67/400161067.db2.gz AKPOQQKEIQQMPK-UHFFFAOYSA-N 0 0 254.673 2.087 50 30 CEEARN CC(=O)c1cc(C(O)=C(C#N)c2ccccn2)n(C)c1 ZINC000049456717 400234012 /nfs/dbraw/zinc/23/40/12/400234012.db2.gz GMWFTFBFRPPIJT-LBPRGKRZSA-N 0 0 267.288 2.113 50 30 CEEARN N#CC(C(=O)N1CCCC1)=C(O)C=Cc1ccccc1 ZINC000103502565 400258116 /nfs/dbraw/zinc/25/81/16/400258116.db2.gz LHVITRJAKUYHBA-VFNNOXKTSA-N 0 0 268.316 2.031 50 30 CEEARN CC(C)(C)N1C/C(=N\Cc2ccccc2)O[S@@]1=O ZINC000103642582 400258176 /nfs/dbraw/zinc/25/81/76/400258176.db2.gz WBNQKKRKDNBYCN-QIXNEVBVSA-N 0 0 266.366 2.295 50 30 CEEARN Cc1cccc(C[C@H](CO)Nc2ccc(C#N)nc2)c1 ZINC000302694843 154187171 /nfs/dbraw/zinc/18/71/71/154187171.db2.gz GKZJVJJIHRQEGN-MRXNPFEDSA-N 0 0 267.332 2.277 50 30 CEEARN COc1ccccc1-n1c2c(cc(C#N)c1=O)C(=O)CCC2 ZINC000035240354 286488492 /nfs/dbraw/zinc/48/84/92/286488492.db2.gz WDRRRWRJWJBJRK-UHFFFAOYSA-N 0 0 294.310 2.237 50 30 CEEARN COc1ccc(C(=O)/N=C2/C=CC(=O)C(C)=C2)cc1 ZINC000004524258 169977363 /nfs/dbraw/zinc/97/73/63/169977363.db2.gz QFWPBSDVAADINE-VBKFSLOCSA-N 0 0 255.273 2.362 50 30 CEEARN CCOC(=O)c1cc(C(=O)OCC)n2ccc(C#N)cc12 ZINC000004543003 169981498 /nfs/dbraw/zinc/98/14/98/169981498.db2.gz CWKJAOPBHSQGTL-UHFFFAOYSA-N 0 0 286.287 2.164 50 30 CEEARN C=CCNC(=S)N=NCc1ccc(OC)cc1OC ZINC000005453768 170100611 /nfs/dbraw/zinc/10/06/11/170100611.db2.gz RTNCQHMQQRUKLN-DHDCSXOGSA-N 0 0 279.365 2.099 50 30 CEEARN 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N#Cc1ccccc1C(=O)N1CCC[C@@H](c2ncc[nH]2)C1 ZINC000077380146 177260536 /nfs/dbraw/zinc/26/05/36/177260536.db2.gz BYLKOOWSHYHORR-CYBMUJFWSA-N 0 0 280.331 2.301 50 30 CEEARN C=C(C)CN(CC)C(=O)Nc1ccn(CCCOC)n1 ZINC000077514241 177277273 /nfs/dbraw/zinc/27/72/73/177277273.db2.gz BNKWJOXDZBMZDR-UHFFFAOYSA-N 0 0 280.372 2.350 50 30 CEEARN N#Cc1cccc(Cl)c1N1CC[C@@H](CCO)C1 ZINC000078365609 177335810 /nfs/dbraw/zinc/33/58/10/177335810.db2.gz IKRMSWRSPCUKCZ-JTQLQIEISA-N 0 0 250.729 2.420 50 30 CEEARN Cc1cc(C)nc(NC(=O)N2CC[C@@H](c3nccn3C)C2)c1 ZINC000329630317 227724917 /nfs/dbraw/zinc/72/49/17/227724917.db2.gz QWBSALYRWXLTLN-CYBMUJFWSA-N 0 0 299.378 2.467 50 30 CEEARN Cc1cccc(CCNC(=O)N2CC[C@@H](CCO)C2)c1 ZINC000330936176 264080998 /nfs/dbraw/zinc/08/09/98/264080998.db2.gz QVPLOUNRWYSOBB-HNNXBMFYSA-N 0 0 276.380 2.156 50 30 CEEARN C/C(=C1\C(=O)C[C@@H]2[C@H]1C2(C)C)N1CCCC[C@@H]1CO ZINC000004061138 277729105 /nfs/dbraw/zinc/72/91/05/277729105.db2.gz LNJMSBWEFNIFET-GZCQBVDFSA-N 0 0 263.381 2.352 50 30 CEEARN CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000033409669 278510572 /nfs/dbraw/zinc/51/05/72/278510572.db2.gz IQYYFCXHTHNHFW-RVDMUPIBSA-N 0 0 282.347 2.268 50 30 CEEARN N#Cc1c(N)nc2c(c1-c1ccncc1)CCCC2 ZINC000020292615 279496521 /nfs/dbraw/zinc/49/65/21/279496521.db2.gz UZRHRDWLZQYPAP-UHFFFAOYSA-N 0 0 250.305 2.476 50 30 CEEARN N#Cc1c[nH]c(C(=O)Nc2nc3c(s2)C(=O)CCC3)c1 ZINC000072312161 279499167 /nfs/dbraw/zinc/49/91/67/279499167.db2.gz GSWGTPBIEDPNNC-UHFFFAOYSA-N 0 0 286.316 2.114 50 30 CEEARN N#Cc1ccc([C@H]2NC(=O)c3cc([N+](=O)[O-])ccc3N2)cc1 ZINC000004300274 279527997 /nfs/dbraw/zinc/52/79/97/279527997.db2.gz YMUBOLIXWCQPFU-CQSZACIVSA-N 0 0 294.270 2.321 50 30 CEEARN Cc1c(C#N)c(=O)n(Cc2ccccc2)c(C)c1[N+](=O)[O-] ZINC000008306565 280200731 /nfs/dbraw/zinc/20/07/31/280200731.db2.gz BELBWKNCFPUZDP-UHFFFAOYSA-N 0 0 283.287 2.293 50 30 CEEARN CN(C)c1ccc(C(=O)N(C)C2(C#N)CCC2)cc1F ZINC000049425401 289404365 /nfs/dbraw/zinc/40/43/65/289404365.db2.gz YEHIQKCPIDMDEW-UHFFFAOYSA-N 0 0 275.327 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C#C[C@H](C)OC(=O)c1cccc(Nc2cnccn2)c1 ZINC000097034323 185156917 /nfs/dbraw/zinc/15/69/17/185156917.db2.gz SJYPEHJRRGXBQK-NSHDSACASA-N 0 0 267.288 2.399 50 30 CEEARN C[C@@H](ON=C(N)c1cccs1)C(=O)N1CCC(C)CC1 ZINC000078695650 539184685 /nfs/dbraw/zinc/18/46/85/539184685.db2.gz QWKQWIRKNOKLKW-LLVKDONJSA-N 0 0 295.408 2.032 50 30 CEEARN C[C@H](NC(=O)/C(CCCC#N)=N/O)c1ccccc1 ZINC000004012971 343352933 /nfs/dbraw/zinc/35/29/33/343352933.db2.gz PPIFZCJEGHGAME-ZDQRYUTBSA-N 0 0 259.309 2.388 50 30 CEEARN C=CCn1c2sc3c(c2c(=O)n(CC=C)c1=O)CCC3 ZINC000037640053 343430409 /nfs/dbraw/zinc/43/04/09/343430409.db2.gz JSWGHXQXSNLFQU-UHFFFAOYSA-N 0 0 288.372 2.085 50 30 CEEARN CN(CCC1CCOCC1)c1nc2ccccn2c1C#N ZINC000096501139 529878476 /nfs/dbraw/zinc/87/84/76/529878476.db2.gz JGCNHZIZLOYMSS-UHFFFAOYSA-N 0 0 284.363 2.459 50 30 CEEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCOc2ccccc2C1 ZINC000076874482 343901384 /nfs/dbraw/zinc/90/13/84/343901384.db2.gz FRTTUPFAHWXABI-UHFFFAOYSA-N 0 0 296.286 2.260 50 30 CEEARN 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C=CC1CCN(C(=O)NO[C@@H]2CCCCO2)CC1 ZINC000166884640 344477264 /nfs/dbraw/zinc/47/72/64/344477264.db2.gz TZDHJZKSIMUIAI-GFCCVEGCSA-N 0 0 254.330 2.052 50 30 CEEARN CNC(=O)COc1ccccc1CNc1ccc(C#N)cc1 ZINC000170603188 344485804 /nfs/dbraw/zinc/48/58/04/344485804.db2.gz QZRDVQZZFCUDHQ-UHFFFAOYSA-N 0 0 295.342 2.295 50 30 CEEARN C=C[C@H](CC)OC(=O)c1ccc(-n2cnnc2)cc1 ZINC000195550513 344521401 /nfs/dbraw/zinc/52/14/01/344521401.db2.gz HKLAQRLHNGAXOK-CYBMUJFWSA-N 0 0 257.293 2.389 50 30 CEEARN C=CCn1c2ncn(COCC)c(=O)c2sc1=S ZINC000195562320 344521952 /nfs/dbraw/zinc/52/19/52/344521952.db2.gz ADUHTEKSTVLEQL-UHFFFAOYSA-N 0 0 283.378 2.169 50 30 CEEARN CCN(C(=O)CSc1nnc(C)c(C)c1C#N)C1CC1 ZINC000195557140 344522264 /nfs/dbraw/zinc/52/22/64/344522264.db2.gz CYCVNFULNKQJKS-UHFFFAOYSA-N 0 0 290.392 2.068 50 30 CEEARN CCCN(CC#N)C(=O)c1cn(C)nc1-c1ccccc1 ZINC000195579125 344523288 /nfs/dbraw/zinc/52/32/88/344523288.db2.gz WQYLPQZHXBXWPX-UHFFFAOYSA-N 0 0 282.347 2.463 50 30 CEEARN 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CC(C)(C)C(=O)N1CCC[C@@H](Oc2cc(C#N)ccn2)C1 ZINC000575604955 366299427 /nfs/dbraw/zinc/29/94/27/366299427.db2.gz DMKLIRNCZQMXOJ-CYBMUJFWSA-N 0 0 287.363 2.369 50 30 CEEARN N#Cc1cccnc1N[C@H](CCO)c1ccccc1 ZINC000076019748 363508336 /nfs/dbraw/zinc/50/83/36/363508336.db2.gz FNXDSDYEKSTLGV-CQSZACIVSA-N 0 0 253.305 2.489 50 30 CEEARN N#Cc1cccc2c1-c1ccccc1/C2=N\NC(N)=S ZINC000100423402 283213163 /nfs/dbraw/zinc/21/31/63/283213163.db2.gz FMBYXNZAJIVYRV-NBVRZTHBSA-N 0 0 278.340 2.124 50 30 CEEARN Oc1ccc(/C=N/NC(=S)c2ccccc2)c(O)c1 ZINC000670431618 540405558 /nfs/dbraw/zinc/40/55/58/540405558.db2.gz ZQDKDXCEBPHDPM-OQLLNIDSSA-N 0 0 272.329 2.397 50 30 CEEARN Cc1nc(N2CCO[C@@H](C3CC3)C2)c(C#N)c(C)c1C ZINC000670449265 540414635 /nfs/dbraw/zinc/41/46/35/540414635.db2.gz RFRARHLSSWVGRY-OAHLLOKOSA-N 0 0 271.364 2.494 50 30 CEEARN NC(=S)N/N=C1\CCSc2ccc(Cl)cc21 ZINC000013659178 283397115 /nfs/dbraw/zinc/39/71/15/283397115.db2.gz ZSKIHXKZEHXVBC-MDWZMJQESA-N 0 0 271.798 2.373 50 30 CEEARN N#Cc1ccc(CN(C(=O)C[C@@H]2CCOC2)C2CC2)cc1 ZINC000329589314 202401416 /nfs/dbraw/zinc/40/14/16/202401416.db2.gz YBGWUOVKROYYQO-HNNXBMFYSA-N 0 0 284.359 2.476 50 30 CEEARN C[C@H]1SC(NN=C2CCCc3ccccc32)=NC1=O ZINC000032664065 291253412 /nfs/dbraw/zinc/25/34/12/291253412.db2.gz PBEDOXDQQWBUFD-RESDFBCNSA-N 0 0 273.361 2.335 50 30 CEEARN C#C[C@@](C)(CC)NC(=O)c1cc2ccccc2oc1=O ZINC000000210921 361146299 /nfs/dbraw/zinc/14/62/99/361146299.db2.gz YYTYUPYYWJVGOV-INIZCTEOSA-N 0 0 269.300 2.325 50 30 CEEARN COc1ccc([C@H](C#N)C2(C)OCCO2)cc1OC ZINC000000227038 361149161 /nfs/dbraw/zinc/14/91/61/361149161.db2.gz MGAQSPOZIUFGNU-NSHDSACASA-N 0 0 263.293 2.074 50 30 CEEARN C=CCN1C(=O)/C(=C/C=C/c2ccccc2)C(=O)NC1=S ZINC000000235339 361150897 /nfs/dbraw/zinc/15/08/97/361150897.db2.gz YHUMOIMLJUYRIZ-DEKJKZHBSA-N 0 0 298.367 2.056 50 30 CEEARN COc1ccccc1C[C@H]1/C(=N/O)C2CCN1CC2 ZINC000000448379 361176119 /nfs/dbraw/zinc/17/61/19/361176119.db2.gz ZJKDSJQSAHGPTC-ZGTROFRASA-N 0 0 260.337 2.162 50 30 CEEARN O=C(c1cccs1)C1=C(O)C(=O)N[C@@H]1c1cccnc1 ZINC000001432115 361206113 /nfs/dbraw/zinc/20/61/13/361206113.db2.gz GMLHXZOVGAEPHE-LLVKDONJSA-N 0 0 286.312 2.009 50 30 CEEARN CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)CC#N)C1 ZINC000001350547 361201074 /nfs/dbraw/zinc/20/10/74/361201074.db2.gz JAZKIHRZCJYSKE-SNVBAGLBSA-N 0 0 252.314 2.116 50 30 CEEARN COc1ccc(NC(=O)c2c(C)onc2C#N)cc1 ZINC000001382357 361201616 /nfs/dbraw/zinc/20/16/16/361201616.db2.gz YPLIXYBXIINSPF-UHFFFAOYSA-N 0 0 257.249 2.116 50 30 CEEARN Cc1c(OCC#N)ccc2c3c(c(=O)oc12)CCC3 ZINC000001778822 361222116 /nfs/dbraw/zinc/22/21/16/361222116.db2.gz RUDBBLURUAUHMI-UHFFFAOYSA-N 0 0 255.273 2.493 50 30 CEEARN N#Cc1ccc(COc2cccnc2[N+](=O)[O-])cc1 ZINC000003333567 361275356 /nfs/dbraw/zinc/27/53/56/361275356.db2.gz CTUGINZVEOMWMP-UHFFFAOYSA-N 0 0 255.233 2.440 50 30 CEEARN N#Cc1ccc(NC(=O)CN2CCCC2)cc1Cl ZINC000003346948 361276327 /nfs/dbraw/zinc/27/63/27/361276327.db2.gz JRFUCMQMCWVYBJ-UHFFFAOYSA-N 0 0 263.728 2.246 50 30 CEEARN CCCCc1nnc(NC(=O)C(=O)OCC)s1 ZINC000002877436 361256797 /nfs/dbraw/zinc/25/67/97/361256797.db2.gz CNRKWZHQKDZCMD-UHFFFAOYSA-N 0 0 257.315 2.032 50 30 CEEARN CCN(CC)C(=O)C(=O)c1cccn1-c1ccc(C#N)cc1 ZINC000004054749 361299253 /nfs/dbraw/zinc/29/92/53/361299253.db2.gz JIVJFCWVZDVAMF-UHFFFAOYSA-N 0 0 295.342 2.400 50 30 CEEARN C#CC1(NS(=O)(=O)c2ccccc2)CCCCC1 ZINC000004108978 361299979 /nfs/dbraw/zinc/29/99/79/361299979.db2.gz ABMDMJNBOGXWJV-UHFFFAOYSA-N 0 0 263.362 2.301 50 30 CEEARN C#CCCNc1nc(Cl)cn(Cc2ccccc2)c1=O ZINC000004168357 361303517 /nfs/dbraw/zinc/30/35/17/361303517.db2.gz FPDXZHPZMYTSLU-UHFFFAOYSA-N 0 0 287.750 2.380 50 30 CEEARN C=CC[NH2+][C@@H](CC(=O)Nc1cccc(Cl)c1C)C(=O)[O-] ZINC000004192499 361303995 /nfs/dbraw/zinc/30/39/95/361303995.db2.gz QNKRLFTYMZRJJC-LBPRGKRZSA-N 0 0 296.754 2.206 50 30 CEEARN N/C(Cc1nc(-c2cccc([N+](=O)[O-])c2)cs1)=N\O ZINC000004322484 361312204 /nfs/dbraw/zinc/31/22/04/361312204.db2.gz GFNVUQSKXQZCBV-UHFFFAOYSA-N 0 0 278.293 2.007 50 30 CEEARN C=CCN1C(=O)/C(=C\c2ccccc2O)C(C(=O)OC)=C1C ZINC000004525730 361319888 /nfs/dbraw/zinc/31/98/88/361319888.db2.gz HSYOEEHLERXZMR-RAXLEYEMSA-N 0 0 299.326 2.251 50 30 CEEARN CCC[C@H]1S/C(=N/N=C/c2ccco2)NC1=O ZINC000004567296 361321858 /nfs/dbraw/zinc/32/18/58/361321858.db2.gz ADRLPVMPPUQSNY-SZJBZFAYSA-N 0 0 251.311 2.001 50 30 CEEARN CSc1nc(C2CC2)cc(C(=O)OCC#N)c1C#N ZINC000010711043 361354527 /nfs/dbraw/zinc/35/45/27/361354527.db2.gz QTSAXIYZRMIKPE-UHFFFAOYSA-N 0 0 273.317 2.233 50 30 CEEARN CC#CC(=O)N1CCC2(C[C@@H]2C(=O)Nc2ccccc2)CC1 ZINC000012150035 361374748 /nfs/dbraw/zinc/37/47/48/361374748.db2.gz ZPGJOSKEUROXNV-OAHLLOKOSA-N 0 0 296.370 2.277 50 30 CEEARN COc1cccc(C(N)=O)c1OCc1ccc(C#N)cc1 ZINC000012900314 361405920 /nfs/dbraw/zinc/40/59/20/361405920.db2.gz WJZYUVLPYXPSND-UHFFFAOYSA-N 0 0 282.299 2.245 50 30 CEEARN N#Cc1cccc(C(=O)Nc2ccc(-n3cncn3)cc2)c1 ZINC000012941263 361410133 /nfs/dbraw/zinc/41/01/33/361410133.db2.gz QMQDOBDWHQFQIO-UHFFFAOYSA-N 0 0 289.298 2.391 50 30 CEEARN 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N#CCn1cccc1-c1nc(-c2cccnc2)no1 ZINC000065288393 362809307 /nfs/dbraw/zinc/80/93/07/362809307.db2.gz FTFNYXKTPGSSBN-UHFFFAOYSA-N 0 0 251.249 2.124 50 30 CEEARN C=CCC(O)(CC=C)c1nc2c([nH]1)C(=O)NCC(C)(C)C2 ZINC000065462088 362824496 /nfs/dbraw/zinc/82/44/96/362824496.db2.gz GTMGYKFIILKILO-UHFFFAOYSA-N 0 0 289.379 2.062 50 30 CEEARN C=CCNC(=O)[C@@H](C)N(C)Cc1ccc(F)cc1F ZINC000065554274 362835676 /nfs/dbraw/zinc/83/56/76/362835676.db2.gz DZUYJLNEPZBPHR-SNVBAGLBSA-N 0 0 268.307 2.087 50 30 CEEARN C[C@H](Cc1cccs1)NC(=O)CSCC#N ZINC000065564287 362835866 /nfs/dbraw/zinc/83/58/66/362835866.db2.gz PPNDHIXXCOKAIW-SECBINFHSA-N 0 0 254.380 2.052 50 30 CEEARN Cc1cc(=O)[nH]c(NN=Cc2ccc(F)c(F)c2)n1 ZINC000606346825 347466310 /nfs/dbraw/zinc/46/63/10/347466310.db2.gz BYVOSIXSLSFWBC-UHFFFAOYSA-N 0 0 264.235 2.215 50 30 CEEARN CCn1nccc1/C=C\C(=O)c1ncc(Cl)n1C ZINC000606445606 347474231 /nfs/dbraw/zinc/47/42/31/347474231.db2.gz UCFGBRGUTAVRJJ-PLNGDYQASA-N 0 0 264.716 2.186 50 30 CEEARN C=CCOCCCC(=O)Nc1ccc([N+](=O)[O-])c(C)n1 ZINC000089536972 179812821 /nfs/dbraw/zinc/81/28/21/179812821.db2.gz QCKCUNUPEDNKAV-UHFFFAOYSA-N 0 0 279.296 2.220 50 30 CEEARN N#Cc1cccc(C(=O)NCC[C@@H](O)c2ccoc2)c1 ZINC000090612792 180012913 /nfs/dbraw/zinc/01/29/13/180012913.db2.gz NFRYNHALLIIWTA-CQSZACIVSA-N 0 0 270.288 2.005 50 30 CEEARN N#Cc1cccc(-c2cn(CC3CCOCC3)nn2)c1 ZINC000091445128 180156951 /nfs/dbraw/zinc/15/69/51/180156951.db2.gz PMJSVZWWJTXOLE-UHFFFAOYSA-N 0 0 268.320 2.243 50 30 CEEARN COc1nccc(CCn2cc(Cl)cn2)c1C#N ZINC000091691689 180227623 /nfs/dbraw/zinc/22/76/23/180227623.db2.gz ZUFZDAVOGPRYLV-UHFFFAOYSA-N 0 0 262.700 2.054 50 30 CEEARN COC(=O)c1ncccc1OCc1cccc(C#N)c1 ZINC000092317237 180361422 /nfs/dbraw/zinc/36/14/22/180361422.db2.gz QTHVWXHQYODNIA-UHFFFAOYSA-N 0 0 268.272 2.319 50 30 CEEARN N#Cc1ccc(N2CCc3c(ncn3C3CC3)C2)nc1 ZINC000069368585 362963069 /nfs/dbraw/zinc/96/30/69/362963069.db2.gz WYHBMOZFRRAAFK-UHFFFAOYSA-N 0 0 265.320 2.047 50 30 CEEARN 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N#Cc1ccc(C(=O)N[C@@H]2CCCc3ncncc32)cc1 ZINC000072242503 176349274 /nfs/dbraw/zinc/34/92/74/176349274.db2.gz PYBOLUQDZFREJP-OAHLLOKOSA-N 0 0 278.315 2.156 50 30 CEEARN C#CCN(CC#CC)C(=O)c1cc(F)c(F)c(F)c1 ZINC000075147824 176666320 /nfs/dbraw/zinc/66/63/20/176666320.db2.gz UDDXIOWFSKOQNR-UHFFFAOYSA-N 0 0 265.234 2.203 50 30 CEEARN N#Cc1nccnc1Nc1ccc(N2CCCC2=O)cc1 ZINC000078732816 177378647 /nfs/dbraw/zinc/37/86/47/177378647.db2.gz SASMLNJIQOOPFV-UHFFFAOYSA-N 0 0 279.303 2.219 50 30 CEEARN Cc1ccc(C)c(C(=O)ONC(=N)c2cccnc2)c1 ZINC000013957762 260076929 /nfs/dbraw/zinc/07/69/29/260076929.db2.gz YKCSPIPDJNFQJS-UHFFFAOYSA-N 0 0 269.304 2.176 50 30 CEEARN Cc1ncoc1C(=O)NCc1c2c(nn1C)CCCC2 ZINC000329604469 227643441 /nfs/dbraw/zinc/64/34/41/227643441.db2.gz GUJCKBQGUSMXPX-UHFFFAOYSA-N 0 0 274.324 2.100 50 30 CEEARN O=C(NCc1nnc(C2CC2)o1)c1cc(C2CC2)on1 ZINC000330002790 228013279 /nfs/dbraw/zinc/01/32/79/228013279.db2.gz BGXABWUDPRZGCK-UHFFFAOYSA-N 0 0 274.280 2.317 50 30 CEEARN C=CCOc1ccccc1NC(=O)N1CCC[C@H](CO)C1 ZINC000096151633 264756514 /nfs/dbraw/zinc/75/65/14/264756514.db2.gz YITUFTRNVSPXDH-ZDUSSCGKSA-N 0 0 290.363 2.488 50 30 CEEARN N#Cc1cc([N+](=O)[O-])ccc1-n1nnc2ccccc21 ZINC000000268740 274920891 /nfs/dbraw/zinc/92/08/91/274920891.db2.gz DCNPUSNTZXOJPE-UHFFFAOYSA-N 0 0 265.232 2.200 50 30 CEEARN CN(CC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000052638610 276817915 /nfs/dbraw/zinc/81/79/15/276817915.db2.gz DLVJBLCKFWEMJN-RYUDHWBXSA-N 0 0 271.147 2.407 50 30 CEEARN COC(=O)c1ccccc1NC(=O)C#Cc1ccccc1 ZINC000006726910 277443481 /nfs/dbraw/zinc/44/34/81/277443481.db2.gz SJDMXYYFJKDUOD-UHFFFAOYSA-N 0 0 279.295 2.463 50 30 CEEARN Cc1nc2cc3ccccc3cc2c(=O)n1/N=C/N(C)C ZINC000004071388 279122692 /nfs/dbraw/zinc/12/26/92/279122692.db2.gz HGMREMUDXLBMNU-LICLKQGHSA-N 0 0 280.331 2.211 50 30 CEEARN N#Cc1c(F)cccc1N1CCC[C@@H](C2OCCO2)C1 ZINC000060363000 294862245 /nfs/dbraw/zinc/86/22/45/294862245.db2.gz DSCCQHDWCXSYTA-LLVKDONJSA-N 0 0 276.311 2.287 50 30 CEEARN C=CCNC(=O)[C@H](C)Nc1cnn(-c2ccccc2)c1C ZINC000126475067 329528046 /nfs/dbraw/zinc/52/80/46/329528046.db2.gz ZYQIZGCURWOUPY-LBPRGKRZSA-N 0 0 284.363 2.283 50 30 CEEARN CC1CCC(=NNc2cn[nH]c(=O)c2Cl)CC1 ZINC000000936797 500644854 /nfs/dbraw/zinc/64/48/54/500644854.db2.gz SVOZGBGBNLFLCS-UHFFFAOYSA-N 0 0 254.721 2.401 50 30 CEEARN C[C@@H](Sc1cccc(C#N)c1)C(=O)NC[C@@H]1CCCO1 ZINC000096467351 534007953 /nfs/dbraw/zinc/00/79/53/534007953.db2.gz DYAWKTBGHBKRTF-YPMHNXCESA-N 0 0 290.388 2.334 50 30 CEEARN C#CCNC(=O)C(C)(C)c1cccc(Br)c1 ZINC000069451944 518272773 /nfs/dbraw/zinc/27/27/73/518272773.db2.gz SQNCZWQLENSGTO-UHFFFAOYSA-N 0 0 280.165 2.476 50 30 CEEARN CCN(CC#N)S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000057575537 520298417 /nfs/dbraw/zinc/29/84/17/520298417.db2.gz HAGSUZADGWZLSX-UHFFFAOYSA-N 0 0 278.377 2.100 50 30 CEEARN CCc1nc(CC(=O)N[C@H](C#N)CC(C)C)cs1 ZINC000069529638 522259527 /nfs/dbraw/zinc/25/95/27/522259527.db2.gz UPGCUVSOCXILEO-JTQLQIEISA-N 0 0 265.382 2.302 50 30 CEEARN C#CCOC(=O)c1ccc(CNC(=O)C=C(C)C)cc1 ZINC000096441840 527060803 /nfs/dbraw/zinc/06/08/03/527060803.db2.gz JRWDBNYWWNUNBG-UHFFFAOYSA-N 0 0 271.316 2.059 50 30 CEEARN CCCCCCCC[S@](=O)[C@H]1CCS(=O)(=O)C1 ZINC000008686677 528132326 /nfs/dbraw/zinc/13/23/26/528132326.db2.gz LVQLIPAPFDQCOI-BLLLJJGKSA-N 0 0 280.455 2.283 50 30 CEEARN COc1c(C)cnc(CN(C)c2nccnc2C#N)c1C ZINC000169975415 574508362 /nfs/dbraw/zinc/50/83/62/574508362.db2.gz QZMPDKQTRJLGCQ-UHFFFAOYSA-N 0 0 283.335 2.005 50 30 CEEARN CC(C)(C)C(=Cc1nc2ccccc2[nH]c1=O)NN ZINC000100297040 622794303 /nfs/dbraw/zinc/79/43/03/622794303.db2.gz IZULOQXELBXXHL-FHPJFQNJSA-N 0 0 258.325 2.295 50 30 CEEARN CN(C(=O)CON=C(N)c1cccs1)c1ccccc1 ZINC000048376148 629345061 /nfs/dbraw/zinc/34/50/61/629345061.db2.gz FELUOPWPQFRDRY-UHFFFAOYSA-N 0 0 289.360 2.048 50 30 CEEARN CON=C(C(N)=S)c1ncc(C(F)(F)F)cc1Cl ZINC000409420679 804451131 /nfs/dbraw/zinc/45/11/31/804451131.db2.gz HOYJHSGAGWCAAN-UHFFFAOYSA-N 0 0 297.689 2.390 50 30 CEEARN C#CCCC1(CCC(=O)N2CCC[C@H]2Cn2cccn2)N=N1 ZINC000952882116 815075666 /nfs/dbraw/zinc/07/56/66/815075666.db2.gz RRMLJUXUASUHAW-AWEZNQCLSA-N 0 0 299.378 2.230 50 30 CEEARN N#C[C@@]1(c2ccccn2)CCCN(c2ncc(F)cn2)C1 ZINC000585098803 813674543 /nfs/dbraw/zinc/67/45/43/813674543.db2.gz CRLLCOYXMBPORO-HNNXBMFYSA-N 0 0 283.310 2.072 50 30 CEEARN C=CCc1cccc(C=C2SC(=O)NC2=O)c1O ZINC000032224333 361733855 /nfs/dbraw/zinc/73/38/55/361733855.db2.gz UICSNKSTDMTPSW-JXMROGBWSA-N 0 0 261.302 2.445 50 30 CEEARN N#Cc1nccnc1N[C@H]1CCO[C@@H]1c1ccccc1 ZINC000096447465 230374921 /nfs/dbraw/zinc/37/49/21/230374921.db2.gz ZPYHDUCLLJJFMT-GXTWGEPZSA-N 0 0 266.304 2.290 50 30 CEEARN N#Cc1ccc(N[C@@H]2CCO[C@@]3(CCSC3)C2)nc1 ZINC000096481066 230380290 /nfs/dbraw/zinc/38/02/90/230380290.db2.gz ZLYVEKBILQWBEC-OCCSQVGLSA-N 0 0 275.377 2.420 50 30 CEEARN C[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)C[C@H](C)O ZINC000095944324 185037074 /nfs/dbraw/zinc/03/70/74/185037074.db2.gz DORVVRWWXDTEDQ-ZJUUUORDSA-N 0 0 263.297 2.285 50 30 CEEARN CCOC(=O)[C@H]1CCCN(Cc2cc(C#N)ccc2F)C1 ZINC000095946867 185038596 /nfs/dbraw/zinc/03/85/96/185038596.db2.gz SGBUQLBRZFLBLZ-ZDUSSCGKSA-N 0 0 290.338 2.472 50 30 CEEARN N#Cc1c(F)cccc1N[C@H](Cc1ccccc1)C(N)=O ZINC000095975072 185051129 /nfs/dbraw/zinc/05/11/29/185051129.db2.gz BFMVLDLZLWNALJ-OAHLLOKOSA-N 0 0 283.306 2.206 50 30 CEEARN N#Cc1ccccc1CN1CCN(Cc2cccnc2)CC1 ZINC000095977244 185051677 /nfs/dbraw/zinc/05/16/77/185051677.db2.gz ZEUWFHUJLFGUOX-UHFFFAOYSA-N 0 0 292.386 2.271 50 30 CEEARN CC(=O)c1ccc(CNC(=O)c2cccc(C#N)c2)nc1C ZINC000095977916 185051818 /nfs/dbraw/zinc/05/18/18/185051818.db2.gz HNYJAPYFYDRUGM-UHFFFAOYSA-N 0 0 293.326 2.394 50 30 CEEARN CCC[C@](C)(CO)NC(=O)c1cccc(CC#N)c1 ZINC000095997268 185061043 /nfs/dbraw/zinc/06/10/43/185061043.db2.gz YIKGAYATIRKVHF-OAHLLOKOSA-N 0 0 260.337 2.034 50 30 CEEARN COCCCCSc1nnc(C)c(C)c1C#N ZINC000096004635 185063078 /nfs/dbraw/zinc/06/30/78/185063078.db2.gz IWJPVPLFXYCYFK-UHFFFAOYSA-N 0 0 251.355 2.484 50 30 CEEARN C=CCn1nnc(NCc2c(F)cccc2Cl)n1 ZINC000032617063 361747759 /nfs/dbraw/zinc/74/77/59/361747759.db2.gz AXXDFSJLLUEWAX-UHFFFAOYSA-N 0 0 267.695 2.264 50 30 CEEARN N#Cc1ccc(CSCc2nnnn2C2CC2)cc1 ZINC000032772150 361756328 /nfs/dbraw/zinc/75/63/28/361756328.db2.gz XKGGXSPNMIWKKT-UHFFFAOYSA-N 0 0 271.349 2.313 50 30 CEEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(F)cc2)C1=O ZINC000033286508 361776365 /nfs/dbraw/zinc/77/63/65/361776365.db2.gz DOXLBNSZGXLTLG-WQLSENKSSA-N 0 0 275.279 2.176 50 30 CEEARN CC(C)[C@@](C)(C#N)NC(=O)COc1ccc(F)cc1F ZINC000032878681 361761555 /nfs/dbraw/zinc/76/15/55/361761555.db2.gz CTVYVDNQPMUCGO-CQSZACIVSA-N 0 0 282.290 2.398 50 30 CEEARN Cc1cc(CNC(=O)CSCC#N)ccc1F ZINC000032919436 361766044 /nfs/dbraw/zinc/76/60/44/361766044.db2.gz SFEUJGCPMNUWAF-UHFFFAOYSA-N 0 0 252.314 2.007 50 30 CEEARN Cc1nn(CCC#N)c(C)c1I ZINC000034925056 361796538 /nfs/dbraw/zinc/79/65/38/361796538.db2.gz MQWUQDVGKJISJG-UHFFFAOYSA-N 0 0 275.093 2.018 50 30 CEEARN C#C[C@@H](C)OC(=O)c1cccc(Nc2cnccn2)c1 ZINC000097034324 185157408 /nfs/dbraw/zinc/15/74/08/185157408.db2.gz SJYPEHJRRGXBQK-LLVKDONJSA-N 0 0 267.288 2.399 50 30 CEEARN Cc1nn(-c2c(F)c(F)cc(F)c2F)c(N)c1C#N ZINC000038537283 282236750 /nfs/dbraw/zinc/23/67/50/282236750.db2.gz QHVYINIYGHMDKC-UHFFFAOYSA-N 0 0 270.189 2.191 50 30 CEEARN C[C@@H]1c2ccccc2OCCN1c1cncc(C#N)n1 ZINC000585087361 539317093 /nfs/dbraw/zinc/31/70/93/539317093.db2.gz GKPLPQVZTBOVQV-LLVKDONJSA-N 0 0 266.304 2.308 50 30 CEEARN C=CCN1c2cc(C(=O)OCC)ccc2SCC1=O ZINC000000216464 136379190 /nfs/dbraw/zinc/37/91/90/136379190.db2.gz IKMHRGFIIBEPQU-UHFFFAOYSA-N 0 0 277.345 2.488 50 30 CEEARN COc1cc(CNc2ncccc2C#N)ccc1O ZINC000073589331 343831409 /nfs/dbraw/zinc/83/14/09/343831409.db2.gz NPJZXIJNLMBDMN-UHFFFAOYSA-N 0 0 255.277 2.280 50 30 CEEARN Cc1ccccc1[C@@H](C#N)NC(=O)Cc1cccnc1 ZINC000075140722 343839757 /nfs/dbraw/zinc/83/97/57/343839757.db2.gz VZUPNDDEMVSGRH-OAHLLOKOSA-N 0 0 265.316 2.314 50 30 CEEARN CCCC[C@@H]1NC(=O)N(Cc2ccccc2C#N)C1=O ZINC000049125908 362341801 /nfs/dbraw/zinc/34/18/01/362341801.db2.gz ZOTRLHPRHYLUMU-ZDUSSCGKSA-N 0 0 271.320 2.169 50 30 CEEARN Cc1occc1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 ZINC000097378121 344245893 /nfs/dbraw/zinc/24/58/93/344245893.db2.gz XIMGZURNOSZKOT-UHFFFAOYSA-N 0 0 282.299 2.363 50 30 CEEARN Cn1cc(-c2nc3cc(Cl)cnc3[nH]2)cc1C#N ZINC000170610880 344487046 /nfs/dbraw/zinc/48/70/46/344487046.db2.gz CCXBKUQDJNUNEM-UHFFFAOYSA-N 0 0 257.684 2.488 50 30 CEEARN N#CC(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 ZINC000170611501 344487064 /nfs/dbraw/zinc/48/70/64/344487064.db2.gz CBAAELYQXPDIBU-UHFFFAOYSA-N 0 0 279.299 2.404 50 30 CEEARN C=C[C@H](C)OC(=O)c1ccccc1Cn1cncn1 ZINC000187611854 344510402 /nfs/dbraw/zinc/51/04/02/344510402.db2.gz FGLUXHZPVGGNSO-NSHDSACASA-N 0 0 257.293 2.058 50 30 CEEARN Cc1nnc(Nc2cnn(C[C@@H]3CCCO3)c2)c(C#N)c1C ZINC000052428898 362471650 /nfs/dbraw/zinc/47/16/50/362471650.db2.gz OTLZOUYMXMKZNI-ZDUSSCGKSA-N 0 0 298.350 2.084 50 30 CEEARN C=CCN(CC=C)CCS(=O)(=O)c1ccccc1 ZINC000052712232 362472865 /nfs/dbraw/zinc/47/28/65/362472865.db2.gz HMPYJCJVISOEKK-UHFFFAOYSA-N 0 0 265.378 2.134 50 30 CEEARN C[C@@H](O)C[C@H]1CCCCCN1C(=O)CC(C)(C)C#N ZINC000408104735 260232835 /nfs/dbraw/zinc/23/28/35/260232835.db2.gz MSKUBUNHEJRBIK-CHWSQXEVSA-N 0 0 266.385 2.468 50 30 CEEARN Cc1cc(C(=O)N2CCC[C@@](C)(C#N)C2)cnc1C ZINC000584899714 345003170 /nfs/dbraw/zinc/00/31/70/345003170.db2.gz YNEPCTSIOJCGPC-HNNXBMFYSA-N 0 0 257.337 2.464 50 30 CEEARN C=CCN1COc2ccc3c(C)cc(=O)oc3c2C1 ZINC000057134950 362572159 /nfs/dbraw/zinc/57/21/59/362572159.db2.gz SXEVGFZFSCMRNA-UHFFFAOYSA-N 0 0 257.289 2.439 50 30 CEEARN C=CCNC(=O)NCCNc1ccc2ccccc2n1 ZINC000058167387 362611211 /nfs/dbraw/zinc/61/12/11/362611211.db2.gz ZDGYKJXYSBJKEC-UHFFFAOYSA-N 0 0 270.336 2.132 50 30 CEEARN COC(/C=C/c1ccccc1)=C1/C(=O)C=C(OC)C1=O ZINC000059774038 362652692 /nfs/dbraw/zinc/65/26/92/362652692.db2.gz FITVJPYUOAZKPN-PBMBQWDMSA-N 0 0 270.284 2.282 50 30 CEEARN C=CCn1nnnc1SCc1ccccc1F ZINC000059963317 362654468 /nfs/dbraw/zinc/65/44/68/362654468.db2.gz FEIPYHITRYTKAW-UHFFFAOYSA-N 0 0 250.302 2.291 50 30 CEEARN Cc1ccc(OC2CCN(c3nccnc3C#N)CC2)nc1 ZINC000096013759 136518246 /nfs/dbraw/zinc/51/82/46/136518246.db2.gz AQGAWLSNZHWGKF-UHFFFAOYSA-N 0 0 295.346 2.100 50 30 CEEARN CC(C)(C)OC(=O)NC[C@H](C=O)CC1CCOCC1 ZINC000098095849 185687106 /nfs/dbraw/zinc/68/71/06/185687106.db2.gz ULXMAMRCPVMKCE-GFCCVEGCSA-N 0 0 271.357 2.143 50 30 CEEARN Cc1csc([C@@H]2CN(c3ncccc3C#N)CCO2)n1 ZINC000065474216 362825425 /nfs/dbraw/zinc/82/54/25/362825425.db2.gz XBDJPWGWPFRFBK-LBPRGKRZSA-N 0 0 286.360 2.296 50 30 CEEARN CC(=NO)[C@H]1C[C@@H](C(=O)NCc2nccs2)C1(C)C ZINC000606445781 347475079 /nfs/dbraw/zinc/47/50/79/347475079.db2.gz LFOXLNGNGPTTNI-ZJUUUORDSA-N 0 0 281.381 2.272 50 30 CEEARN C[C@H]1OCC[C@@H]1C(=O)N(Cc1ccc(C#N)cc1)C1CC1 ZINC000611290864 347763756 /nfs/dbraw/zinc/76/37/56/347763756.db2.gz WLJIKSVLIANZOS-WBMJQRKESA-N 0 0 284.359 2.474 50 30 CEEARN CCC[C@@H]1COCCN1C(=O)c1cccc(C#N)c1 ZINC000067921034 362931720 /nfs/dbraw/zinc/93/17/20/362931720.db2.gz KZWARSDFQNJECV-CQSZACIVSA-N 0 0 258.321 2.199 50 30 CEEARN C#CCNC(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1 ZINC000089261761 179762124 /nfs/dbraw/zinc/76/21/24/179762124.db2.gz OWCBRUPCYHTNER-VXGBXAGGSA-N 0 0 278.149 2.302 50 30 CEEARN N#Cc1ccccc1CN1CCC2(CC1)OCCC[C@H]2O ZINC000091818503 180263367 /nfs/dbraw/zinc/26/33/67/180263367.db2.gz XSSOFPZOZASJCA-MRXNPFEDSA-N 0 0 286.375 2.064 50 30 CEEARN CN(C(=O)[C@H]1C[C@@H]1c1cnn(C)c1)c1cccc(C#N)c1 ZINC000069167096 362955732 /nfs/dbraw/zinc/95/57/32/362955732.db2.gz VWHQXPWDQKYWGX-CABCVRRESA-N 0 0 280.331 2.058 50 30 CEEARN COc1ccc(C#N)cc1COc1c(C)nn(C)c1C ZINC000092315904 180361009 /nfs/dbraw/zinc/36/10/09/180361009.db2.gz HVGIDTOMOZIMEA-UHFFFAOYSA-N 0 0 271.320 2.496 50 30 CEEARN CC[C@@H](C#N)NC(=O)c1nc(SC)n2ccccc12 ZINC000069558492 362980288 /nfs/dbraw/zinc/98/02/88/362980288.db2.gz IUUQZSJLRWMJHL-VIFPVBQESA-N 0 0 274.349 2.088 50 30 CEEARN N#Cc1ccc(NCc2nnc(-c3ccc(F)cc3)[nH]2)nc1 ZINC000069585310 362982533 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/nfs/dbraw/zinc/42/61/22/361426122.db2.gz LWKXLBZDIMTDKY-TXEJJXNPSA-N 0 0 273.336 2.152 50 30 CEEARN Cc1csc(C2=C(N)N(C3CCCCC3)CC2=O)n1 ZINC000013725972 361439538 /nfs/dbraw/zinc/43/95/38/361439538.db2.gz BUMMNBRQKAOLHG-UHFFFAOYSA-N 0 0 277.393 2.296 50 30 CEEARN Cc1nnc(NC(=O)c2cc(=O)[nH]c3ccccc32)s1 ZINC000016045982 361483468 /nfs/dbraw/zinc/48/34/68/361483468.db2.gz VZQOPAWELYHFDE-UHFFFAOYSA-N 0 0 286.316 2.324 50 30 CEEARN N#CCCn1nnc(-c2ccc(Br)cc2)n1 ZINC000016048387 361483683 /nfs/dbraw/zinc/48/36/83/361483683.db2.gz BPXFGIAVMIJHRJ-UHFFFAOYSA-N 0 0 278.113 2.016 50 30 CEEARN Cc1ccc(NC(=S)NCCCN2CCOCC2)cc1 ZINC000018251152 361518524 /nfs/dbraw/zinc/51/85/24/361518524.db2.gz RJGWQQCVJXPKRP-UHFFFAOYSA-N 0 0 293.436 2.415 50 30 CEEARN N#C[C@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1 ZINC000019864929 361562495 /nfs/dbraw/zinc/56/24/95/361562495.db2.gz KBOTXGVYJLRNMZ-GOSISDBHSA-N 0 0 292.386 2.464 50 30 CEEARN N#Cc1ccc(NCC[C@@H]2CCCO2)c([N+](=O)[O-])c1 ZINC000024202841 361607845 /nfs/dbraw/zinc/60/78/45/361607845.db2.gz RODMWVDVKNVJIR-NSHDSACASA-N 0 0 261.281 2.447 50 30 CEEARN C=C(C)CNC(=O)/C=C1/Sc2ccccc2N(C)C1=O ZINC000022314408 361588937 /nfs/dbraw/zinc/58/89/37/361588937.db2.gz SQMADMKZKVLOGD-MDWZMJQESA-N 0 0 288.372 2.331 50 30 CEEARN CN(CC(=O)NC(C)(C)C)Cc1cc(C#N)ccc1F ZINC000025816847 361632931 /nfs/dbraw/zinc/63/29/31/361632931.db2.gz ZFRCTJGVXNTMRC-UHFFFAOYSA-N 0 0 277.343 2.044 50 30 CEEARN N#CC1(NC(=O)CSc2nncs2)CCCCCC1 ZINC000024990216 361617171 /nfs/dbraw/zinc/61/71/71/361617171.db2.gz UPKYEFLWGZPMFJ-UHFFFAOYSA-N 0 0 296.421 2.363 50 30 CEEARN N#CCC[C@@H](C#N)CN1CCN(Cc2cccs2)CC1 ZINC000025232283 361621677 /nfs/dbraw/zinc/62/16/77/361621677.db2.gz GZDILCRCFWJNEB-AWEZNQCLSA-N 0 0 288.420 2.309 50 30 CEEARN CN(C)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cn1 ZINC000028982214 361680001 /nfs/dbraw/zinc/68/00/01/361680001.db2.gz MTNXLJKEWTYKCY-UHFFFAOYSA-N 0 0 280.331 2.466 50 30 CEEARN N#CCCN(CC1CC1)C(=O)Cc1cccc(O)c1 ZINC000088406928 363893920 /nfs/dbraw/zinc/89/39/20/363893920.db2.gz WNOVUCSWKRHEFC-UHFFFAOYSA-N 0 0 258.321 2.087 50 30 CEEARN C#CCNC(=O)[C@H]1C[C@H]1c1cccc(Br)c1 ZINC000089261769 363952170 /nfs/dbraw/zinc/95/21/70/363952170.db2.gz OWCBRUPCYHTNER-RYUDHWBXSA-N 0 0 278.149 2.302 50 30 CEEARN C[C@@H](OC1CCCCCC1)C(=O)NC1(C#N)CC1 ZINC000089448579 363968443 /nfs/dbraw/zinc/96/84/43/363968443.db2.gz WRMIXIJGDVENRO-LLVKDONJSA-N 0 0 250.342 2.287 50 30 CEEARN C#CCNC(=O)[C@@H](C)S[C@@H](C)c1nc(CCCC)no1 ZINC000089954879 364022915 /nfs/dbraw/zinc/02/29/15/364022915.db2.gz YRVYFVIVQHMGJJ-MNOVXSKESA-N 0 0 295.408 2.344 50 30 CEEARN CC(C)(CNc1c(F)cc(C#N)cc1F)S(C)(=O)=O ZINC000093962511 364244492 /nfs/dbraw/zinc/24/44/92/364244492.db2.gz LPJOOIXWOJKHNA-UHFFFAOYSA-N 0 0 288.319 2.072 50 30 CEEARN N#Cc1cc(F)ccc1Cn1cnc(Br)n1 ZINC000239762576 370778292 /nfs/dbraw/zinc/77/82/92/370778292.db2.gz CMESOUHZOHHXLA-UHFFFAOYSA-N 0 0 281.088 2.100 50 30 CEEARN N#Cc1cccc(NC(=O)NCCc2ccc(O)c(O)c2)c1 ZINC000095397511 364358096 /nfs/dbraw/zinc/35/80/96/364358096.db2.gz DEEBQFYWUZPLTF-UHFFFAOYSA-N 0 0 297.314 2.334 50 30 CEEARN CC(C)(C#N)CCCNc1cccc(C(=O)NCCO)c1 ZINC000095417999 364368306 /nfs/dbraw/zinc/36/83/06/364368306.db2.gz CAWILDLEPASJNI-UHFFFAOYSA-N 0 0 289.379 2.151 50 30 CEEARN COc1ccc(NC(=O)C(C)(C)C#N)cc1[N+](=O)[O-] ZINC000097082789 364441956 /nfs/dbraw/zinc/44/19/56/364441956.db2.gz RJKOXRKBWBSULQ-UHFFFAOYSA-N 0 0 263.253 2.092 50 30 CEEARN COc1ccc(/C=C2/CCc3c(cnn3C)C2=O)cc1O ZINC000096307353 364420574 /nfs/dbraw/zinc/42/05/74/364420574.db2.gz XAIZKIZZXGWADO-XFFZJAGNSA-N 0 0 284.315 2.347 50 30 CEEARN Cc1ccc(C)c(NC(=O)Cn2ccc(C)c(C#N)c2=O)c1 ZINC000097114949 364458113 /nfs/dbraw/zinc/45/81/13/364458113.db2.gz RPJZXPOYJWKAOS-UHFFFAOYSA-N 0 0 295.342 2.284 50 30 CEEARN CCOC(=O)c1n[nH]cc1C=CC(=O)c1cccc(C#N)c1 ZINC000098056533 364527867 /nfs/dbraw/zinc/52/78/67/364527867.db2.gz VICPJMLFXNRAQC-SREVYHEPSA-N 0 0 295.298 2.354 50 30 CEEARN CC(C)(C)OC(=O)NC[C@@H](C=O)CC1CCOCC1 ZINC000098095850 364532124 /nfs/dbraw/zinc/53/21/24/364532124.db2.gz ULXMAMRCPVMKCE-LBPRGKRZSA-N 0 0 271.357 2.143 50 30 CEEARN N#C/N=C1/SCCN1Cc1ccc(Cl)nc1 ZINC000100057010 364539123 /nfs/dbraw/zinc/53/91/23/364539123.db2.gz HOKKPVIRMVDYPB-GXDHUFHOSA-N 0 0 252.730 2.121 50 30 in-vitro CEEARN Cc1[nH][nH]c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000100548411 364547756 /nfs/dbraw/zinc/54/77/56/364547756.db2.gz FTHLGEWJETWHOJ-STQMWFEESA-N 0 0 286.722 2.209 50 30 CEEARN CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)CS1)C2 ZINC000100870619 364551842 /nfs/dbraw/zinc/55/18/42/364551842.db2.gz SIEAACZXISTASO-YYSOYBDPSA-N 0 0 265.382 2.408 50 30 CEEARN N#Cc1cnn2c1[nH]c(C1(c3ccccc3F)CC1)cc2=O ZINC000102561727 364598894 /nfs/dbraw/zinc/59/88/94/364598894.db2.gz QKSQZDZGIMHXJP-UHFFFAOYSA-N 0 0 294.289 2.113 50 30 CEEARN CC(=O)C(=NNc1cccc([N+](=O)[O-])c1)N1CCCCC1 ZINC000101636015 364568745 /nfs/dbraw/zinc/56/87/45/364568745.db2.gz RBKYGTFFVJYKPE-PEZBUJJGSA-N 0 0 290.323 2.395 50 30 CEEARN C/N=C1\SC[C@@](O)(c2ccc(Cl)cc2)N1C 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343713380 /nfs/dbraw/zinc/71/33/80/343713380.db2.gz XZZDIWDQCQRCSJ-CQSZACIVSA-N 0 0 260.337 2.491 50 30 CEEARN Cc1nc([C@@H]2CCCN(c3nnc(C)c(C)c3C#N)C2)no1 ZINC000072279208 343802854 /nfs/dbraw/zinc/80/28/54/343802854.db2.gz OAUYQOOODFVFCU-GFCCVEGCSA-N 0 0 298.350 2.041 50 30 CEEARN Cc1c([C@H](C)NC(=O)NCc2ccc(C#N)cc2)cnn1C ZINC000048252577 362250993 /nfs/dbraw/zinc/25/09/93/362250993.db2.gz OWFBISOSOFOOOD-NSHDSACASA-N 0 0 297.362 2.161 50 30 CEEARN N#Cc1ccc(S(=O)(=O)Nc2c(O)cccc2F)cc1 ZINC000072301032 343803700 /nfs/dbraw/zinc/80/37/00/343803700.db2.gz ZJKWAUPRJIIITE-UHFFFAOYSA-N 0 0 292.291 2.204 50 30 CEEARN N#C[C@@]1(NC(=O)[C@@H]2Cc3ccccc3S2)CCSC1 ZINC000078597161 343958708 /nfs/dbraw/zinc/95/87/08/343958708.db2.gz MJCRGNBMCLGTTQ-JSGCOSHPSA-N 0 0 290.413 2.219 50 30 CEEARN CSc1ccc(C)c(C(=O)N[C@@H](C#N)[C@H]2CCOC2)c1 ZINC000078757241 343962822 /nfs/dbraw/zinc/96/28/22/343962822.db2.gz HVXFSFYSYFGPEB-FZMZJTMJSA-N 0 0 290.388 2.375 50 30 CEEARN N#Cc1cc(F)ccc1CN1CCn2c(nnc2C2CC2)C1 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C#CCOc1ccc(NC(=O)N[C@H](CO)C(C)(C)C)cc1 ZINC000195557324 344522033 /nfs/dbraw/zinc/52/20/33/344522033.db2.gz ZVLCMVGMWXCFQI-CQSZACIVSA-N 0 0 290.363 2.227 50 30 CEEARN C=C(Cl)CS(=O)(=O)N[C@@H](C)c1ncc(CC)s1 ZINC000195578817 344523536 /nfs/dbraw/zinc/52/35/36/344523536.db2.gz WALRPVVFWTXUPB-QMMMGPOBSA-N 0 0 294.829 2.438 50 30 CEEARN COC(=O)N1CC[C@@H](Nc2cc(C#N)c3ccccc3n2)C1 ZINC000078409564 539422533 /nfs/dbraw/zinc/42/25/33/539422533.db2.gz KRMCLPMSDXDNQO-GFCCVEGCSA-N 0 0 296.330 2.359 50 30 CEEARN C[C@]1(C#N)CCCN(C(=O)COCc2ccccc2)C1 ZINC000584898883 345002738 /nfs/dbraw/zinc/00/27/38/345002738.db2.gz GYTUQQLWOKTPSC-MRXNPFEDSA-N 0 0 272.348 2.355 50 30 CEEARN C/N=C1/NC(=O)/C(=C/c2ccc(N(C)C(C)C)nc2)S1 ZINC000585136207 345007101 /nfs/dbraw/zinc/00/71/01/345007101.db2.gz WCMISKPIKSIJFM-XFFZJAGNSA-N 0 0 290.392 2.116 50 30 CEEARN CC[C@H](CO)Nc1oc(-c2ccccc2OC)nc1C#N ZINC000585152371 345008678 /nfs/dbraw/zinc/00/86/78/345008678.db2.gz VIUBZDDSYKLZLQ-SNVBAGLBSA-N 0 0 287.319 2.405 50 30 CEEARN O=C(NCC#Cc1ccccc1)c1ccc2[nH]cnc2c1 ZINC000057531718 362583869 /nfs/dbraw/zinc/58/38/69/362583869.db2.gz AXLSKQPHMKAOBA-UHFFFAOYSA-N 0 0 275.311 2.344 50 30 CEEARN N#Cc1cccnc1NCc1ccc(C(=O)NC2CC2)cc1 ZINC000058159268 362609748 /nfs/dbraw/zinc/60/97/48/362609748.db2.gz TWHDUDCORCREOC-UHFFFAOYSA-N 0 0 292.342 2.458 50 30 CEEARN N#Cc1c(F)cccc1NCCNC(=O)c1ccc(O)cc1 ZINC000058405473 362628139 /nfs/dbraw/zinc/62/81/39/362628139.db2.gz QYQWHWSRWMMWOK-UHFFFAOYSA-N 0 0 299.305 2.245 50 30 CEEARN C=CCOC1CCN(C(=O)CC[C@H]2CCCO2)CC1 ZINC000084638165 539518284 /nfs/dbraw/zinc/51/82/84/539518284.db2.gz JCERMIASNQNNNX-CYBMUJFWSA-N 0 0 267.369 2.139 50 30 CEEARN N#CCCn1cccc1C(=O)C(=O)Nc1ccc(F)cc1 ZINC000002577614 169812661 /nfs/dbraw/zinc/81/26/61/169812661.db2.gz KUNIYSKKFQPDIO-UHFFFAOYSA-N 0 0 285.278 2.362 50 30 CEEARN C=C(Br)CN[C@H](CO)c1ccccc1 ZINC000063002612 362741350 /nfs/dbraw/zinc/74/13/50/362741350.db2.gz BTEABZOASILWJG-LLVKDONJSA-N 0 0 256.143 2.218 50 30 CEEARN C=CCn1nc2nc(Nc3ccc(F)cc3)cc(C)n2c1=O ZINC000065308172 362809326 /nfs/dbraw/zinc/80/93/26/362809326.db2.gz MBEJDOGBHJTVQU-UHFFFAOYSA-N 0 0 299.309 2.268 50 30 CEEARN Cc1cnc(NCC(C)(C)C#N)nc1NCC(C)(C)C#N ZINC000611617994 347799883 /nfs/dbraw/zinc/79/98/83/347799883.db2.gz YTUAVMHLTHCAFE-UHFFFAOYSA-N 0 0 286.383 2.130 50 30 CEEARN Cn1ccc2c1cccc2C(=O)N(CCC#N)CCC#N ZINC000069415884 362965805 /nfs/dbraw/zinc/96/58/05/362965805.db2.gz GVOACAWQUKYBCJ-UHFFFAOYSA-N 0 0 280.331 2.448 50 30 CEEARN N#Cc1ccc(CSc2nnnn2CC(F)(F)F)cc1 ZINC000069485493 362971776 /nfs/dbraw/zinc/97/17/76/362971776.db2.gz NREBKWJTBIIXRQ-UHFFFAOYSA-N 0 0 299.281 2.399 50 30 CEEARN C#C[C@H](C)OC(=O)c1cccnc1OCC(F)(F)F ZINC000091697048 539809111 /nfs/dbraw/zinc/80/91/11/539809111.db2.gz GPVDMJSUTPVUGP-QMMMGPOBSA-N 0 0 273.210 2.201 50 30 CEEARN C#CCNC(=O)[C@H](C)Oc1ccccc1C(F)(F)F ZINC000069699529 362991338 /nfs/dbraw/zinc/99/13/38/362991338.db2.gz XAGIIFJOWWWHGP-VIFPVBQESA-N 0 0 271.238 2.222 50 30 CEEARN C#CCNC(=O)[C@@H](C)Oc1ccccc1C(F)(F)F ZINC000069699531 362991515 /nfs/dbraw/zinc/99/15/15/362991515.db2.gz XAGIIFJOWWWHGP-SECBINFHSA-N 0 0 271.238 2.222 50 30 CEEARN CCC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1ncccc1C#N ZINC000072268341 363123666 /nfs/dbraw/zinc/12/36/66/363123666.db2.gz JDCKZONTHGSVKJ-GJZGRUSLSA-N 0 0 298.390 2.323 50 30 CEEARN N#Cc1ccc(NC(=O)c2ccnc(F)c2)cc1C#N ZINC000072292741 363128495 /nfs/dbraw/zinc/12/84/95/363128495.db2.gz IGMKEVFSCCICIT-UHFFFAOYSA-N 0 0 266.235 2.216 50 30 CEEARN COc1ccc2nc(C)cc(C(=O)NC3(C#N)CC3)c2c1 ZINC000072295684 363128644 /nfs/dbraw/zinc/12/86/44/363128644.db2.gz JZJUSZXZZGLEFK-UHFFFAOYSA-N 0 0 281.315 2.338 50 30 CEEARN C=C(C)CN(CC)C(=O)Nc1cnn(-c2ncccn2)c1 ZINC000072561706 363146208 /nfs/dbraw/zinc/14/62/08/363146208.db2.gz FCYPHAHKDWRYNZ-UHFFFAOYSA-N 0 0 286.339 2.092 50 30 CEEARN N#Cc1c(N)nc(-c2ccc(O)cc2)cc1[C@@H]1CCOC1 ZINC000067755619 283077865 /nfs/dbraw/zinc/07/78/65/283077865.db2.gz FTHKTHVUJRFZGO-LLVKDONJSA-N 0 0 281.315 2.412 50 30 CEEARN N#Cc1c(N)oc(-c2cccc([N+](=O)[O-])c2)c1C#N ZINC000001648005 283078611 /nfs/dbraw/zinc/07/86/11/283078611.db2.gz MHJXVNVDXPLLRH-UHFFFAOYSA-N 0 0 254.205 2.180 50 30 CEEARN N#Cc1c2[nH]c3ccccc3n2c2ncccc2c1=O ZINC000001652638 283081888 /nfs/dbraw/zinc/08/18/88/283081888.db2.gz LDVXHYQUSLZXER-UHFFFAOYSA-N 0 0 260.256 2.201 50 30 CEEARN C#CCN(CC#C)C(=O)c1cc2c(ccc(F)c2F)[nH]1 ZINC000095994375 540165358 /nfs/dbraw/zinc/16/53/58/540165358.db2.gz WSMUOABZKVMEIO-UHFFFAOYSA-N 0 0 272.254 2.155 50 30 CEEARN N#Cc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1 ZINC000000282466 283122101 /nfs/dbraw/zinc/12/21/01/283122101.db2.gz REDPFJVLTSDICA-VCHYOVAHSA-N 0 0 275.267 2.188 50 30 CEEARN N#Cc1ccc(N2CCCN(c3cccnn3)CC2)cc1 ZINC000105789941 283156629 /nfs/dbraw/zinc/15/66/29/283156629.db2.gz DQABIFUGCPPRPG-UHFFFAOYSA-N 0 0 279.347 2.065 50 30 CEEARN C=CCCC(=O)N1CC[C@H](Oc2ncc(Cl)cn2)C1 ZINC000575605060 366299801 /nfs/dbraw/zinc/29/98/01/366299801.db2.gz GOKAULVAGFDXSG-NSHDSACASA-N 0 0 281.743 2.076 50 30 CEEARN N#Cc1cc(F)c(N2CCC[C@H]2C(=O)NC2CC2)c(F)c1 ZINC000134898077 366369321 /nfs/dbraw/zinc/36/93/21/366369321.db2.gz WTMGQAFHJHSDFN-ZDUSSCGKSA-N 0 0 291.301 2.084 50 30 CEEARN Cc1cc(NC=C2C(=O)c3ccccc3C2=O)no1 ZINC000002582133 538746206 /nfs/dbraw/zinc/74/62/06/538746206.db2.gz ZIFDJKWLGGDWCD-UHFFFAOYSA-N 0 0 254.245 2.358 50 30 CEEARN N#Cc1nn(-c2cc(F)cc(F)c2)nc1N1CCCC1 ZINC000033436129 283257830 /nfs/dbraw/zinc/25/78/30/283257830.db2.gz ZOXHBBDFMINRQJ-UHFFFAOYSA-N 0 0 275.262 2.017 50 30 CEEARN COC(=NC(=O)c1cccc(OC)c1)NCc1ccccn1 ZINC000013103361 540340381 /nfs/dbraw/zinc/34/03/81/540340381.db2.gz GGYIHXXJTFLWDQ-UHFFFAOYSA-N 0 0 299.330 2.023 50 30 CEEARN Cc1cc(C(=O)N2CCC[C@@](C)(C#N)C2)cc(C)n1 ZINC000670444947 540413520 /nfs/dbraw/zinc/41/35/20/540413520.db2.gz DXVKLRYRWHWMKG-HNNXBMFYSA-N 0 0 257.337 2.464 50 30 CEEARN Cc1nnc([C@H]2CCC[N@H+](Cc3cc(C#N)c(C)[nH]3)C2)[nH]1 ZINC000670459476 540420647 /nfs/dbraw/zinc/42/06/47/540420647.db2.gz JLFGUESAWGAAPU-LBPRGKRZSA-N 0 0 284.367 2.001 50 30 CEEARN N#Cc1ccc(NCC2(CCO)CCOCC2)c(F)c1 ZINC000080606167 363673831 /nfs/dbraw/zinc/67/38/31/363673831.db2.gz NEXRQCWCZFWIMQ-UHFFFAOYSA-N 0 0 278.327 2.288 50 30 CEEARN Cc1c(C#N)c2ccccc2n1CC(=O)NC[C@@H]1CCCO1 ZINC000000029030 361117811 /nfs/dbraw/zinc/11/78/11/361117811.db2.gz GWWUZDCAEUINOC-ZDUSSCGKSA-N 0 0 297.358 2.117 50 30 CEEARN N#Cc1ccsc1NC(=O)CN1CCCCCC1 ZINC000000127954 361132728 /nfs/dbraw/zinc/13/27/28/361132728.db2.gz BSSCDFKRFPVMJQ-UHFFFAOYSA-N 0 0 263.366 2.434 50 30 CEEARN COc1ccc2ccccc2c1/C=N/n1cnnc1 ZINC000000134793 361134140 /nfs/dbraw/zinc/13/41/40/361134140.db2.gz ICFJUQDDZCSZKJ-CAOOACKPSA-N 0 0 252.277 2.322 50 30 CEEARN COc1ccc(N[C@]2(C#N)c3ccccc3NC2=O)cc1 ZINC000000201740 361144720 /nfs/dbraw/zinc/14/47/20/361144720.db2.gz WFWPKJLSLGPJSY-MRXNPFEDSA-N 0 0 279.299 2.478 50 30 CEEARN O=C1Nc2ccccc2/C1=N\N=C\c1ccccc1O ZINC000000242310 361150455 /nfs/dbraw/zinc/15/04/55/361150455.db2.gz GGYABFWLZCMOFG-CXUHLZMHSA-N 0 0 265.272 2.168 50 30 CEEARN NC(=S)N/N=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000000272156 361155693 /nfs/dbraw/zinc/15/56/93/361155693.db2.gz CXXUABVQZUCNFC-VIZOYTHASA-N 0 0 263.297 2.253 50 30 CEEARN COc1cccc(/C=N/c2ccccc2C(N)=O)c1O ZINC000000297707 361157893 /nfs/dbraw/zinc/15/78/93/361157893.db2.gz ZPHMSXGIXZGSQZ-RQZCQDPDSA-N 0 0 270.288 2.250 50 30 CEEARN C=CCN(CC=C)S(=O)(=O)c1cccc2nsnc21 ZINC000000049253 361121201 /nfs/dbraw/zinc/12/12/01/361121201.db2.gz OHBCFOSRLFWVRS-UHFFFAOYSA-N 0 0 295.389 2.054 50 30 CEEARN CC(=O)CSc1nsc(SCC(C)=O)c1C#N ZINC000000076375 361125109 /nfs/dbraw/zinc/12/51/09/361125109.db2.gz WHNUYUHLQKDZGQ-UHFFFAOYSA-N 0 0 286.403 2.377 50 30 CEEARN C[C@@H]1SC(NN=Cc2ccccc2OC(F)F)=NC1=O ZINC000000509232 361181532 /nfs/dbraw/zinc/18/15/32/361181532.db2.gz NPRSHQFYEDSAGQ-CKLBDGOISA-N 0 0 299.302 2.229 50 30 CEEARN C=CCc1cccc(CNc2n[nH]cc2C#N)c1O ZINC000001432629 361206748 /nfs/dbraw/zinc/20/67/48/361206748.db2.gz DERXHCVLFGEMCB-UHFFFAOYSA-N 0 0 254.293 2.328 50 30 CEEARN COC(=O)C(C#N)=NNc1cccc(Cl)c1C 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N#Cc1cc(F)c(N2CCC[C@@H]2C(=O)NC2CC2)c(F)c1 ZINC000134898057 366369786 /nfs/dbraw/zinc/36/97/86/366369786.db2.gz WTMGQAFHJHSDFN-CYBMUJFWSA-N 0 0 291.301 2.084 50 30 CEEARN N#Cc1cnn2c1ncc(-c1cccc(Cl)c1)c2N ZINC000105893998 283245586 /nfs/dbraw/zinc/24/55/86/283245586.db2.gz JCAVKYGUOZPJQZ-UHFFFAOYSA-N 0 0 269.695 2.334 50 30 CEEARN Cc1cc(C#N)c(N2CCO[C@H](C3CC3)C2)nc1C ZINC000670435544 540407706 /nfs/dbraw/zinc/40/77/06/540407706.db2.gz FGJIQOZAGKUOPB-AWEZNQCLSA-N 0 0 257.337 2.185 50 30 CEEARN N=C(N)Nc1nc(-c2cc3ccccc3o2)cs1 ZINC000058666728 283397402 /nfs/dbraw/zinc/39/74/02/283397402.db2.gz KRWKLMHPWVUBPN-UHFFFAOYSA-N 0 0 258.306 2.461 50 30 CEEARN COc1ccc(C(=O)NC(C)(C)C#N)cc1OC(F)F ZINC000077029154 540528538 /nfs/dbraw/zinc/52/85/38/540528538.db2.gz KLEULECTHUTXIY-UHFFFAOYSA-N 0 0 284.262 2.329 50 30 CEEARN Cn1cc(C#N)cc1C(=O)N1CCc2ccccc2C1 ZINC000080924469 363689427 /nfs/dbraw/zinc/68/94/27/363689427.db2.gz SAYQBBDTNUZVCK-UHFFFAOYSA-N 0 0 265.316 2.095 50 30 CEEARN Cc1c(C#N)c2ccccc2n1CC(=O)NC[C@H]1CCCO1 ZINC000000029029 361117762 /nfs/dbraw/zinc/11/77/62/361117762.db2.gz GWWUZDCAEUINOC-CYBMUJFWSA-N 0 0 297.358 2.117 50 30 CEEARN Cc1nccc(-c2cccc(NN=C(C#N)C#N)c2)n1 ZINC000000124757 361132821 /nfs/dbraw/zinc/13/28/21/361132821.db2.gz FZYJPXJUGSAYLI-UHFFFAOYSA-N 0 0 262.276 2.267 50 30 CEEARN N#CC1(C#N)OC(C#N)(C#N)[C@@H]2c3ccccc3C=C[C@@H]21 ZINC000000480946 361180344 /nfs/dbraw/zinc/18/03/44/361180344.db2.gz MRKQQVZWVDKYMR-UONOGXRCSA-N 0 0 272.267 2.015 50 30 CEEARN S=C1N=NC(c2ccco2)N1N=Cc1ccncc1 ZINC000001244314 361199860 /nfs/dbraw/zinc/19/98/60/361199860.db2.gz LDXNZDLYIFYSDM-RIYZIHGNSA-N 0 0 271.305 2.104 50 30 CEEARN COC(OC)c1ccc(C#N)c(=O)n1Cc1ccccc1 ZINC000001390843 361202336 /nfs/dbraw/zinc/20/23/36/361202336.db2.gz TUDPRZKXNXDGPW-UHFFFAOYSA-N 0 0 284.315 2.060 50 30 CEEARN COC(=O)c1[nH]c2ccccc2c1CC(C#N)C#N ZINC000001395237 361203203 /nfs/dbraw/zinc/20/32/03/361203203.db2.gz PUXCCSQCWOORKK-UHFFFAOYSA-N 0 0 253.261 2.160 50 30 CEEARN N#Cc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000001616946 361212786 /nfs/dbraw/zinc/21/27/86/361212786.db2.gz JVMGGCAIQROQMF-UHFFFAOYSA-N 0 0 261.115 2.393 50 30 CEEARN C=CCSc1nc2sc3c(c2c(=O)n1N)CCCC3 ZINC000002181067 361230464 /nfs/dbraw/zinc/23/04/64/361230464.db2.gz ABQZXUIXTZJEME-UHFFFAOYSA-N 0 0 293.417 2.329 50 30 CEEARN C#CCSc1nc2ccccc2c(=O)n1CC=C ZINC000002361887 361233173 /nfs/dbraw/zinc/23/31/73/361233173.db2.gz RRSKXLBIPYMHTQ-UHFFFAOYSA-N 0 0 256.330 2.308 50 30 CEEARN CCNC(=S)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002521972 361237623 /nfs/dbraw/zinc/23/76/23/361237623.db2.gz DRGWTSGQAYHHNI-AWNIVKPZSA-N 0 0 286.744 2.066 50 30 CEEARN CN(Cc1ccccc1C#N)S(=O)(=O)c1cccs1 ZINC000003417252 361278660 /nfs/dbraw/zinc/27/86/60/361278660.db2.gz DPMGWRGLPWLUET-UHFFFAOYSA-N 0 0 292.385 2.440 50 30 CEEARN N#CCCN(CCC#N)C(=O)CSc1ccccc1 ZINC000002853565 361255659 /nfs/dbraw/zinc/25/56/59/361255659.db2.gz ZNJXSEXZDSYOAH-UHFFFAOYSA-N 0 0 273.361 2.435 50 30 CEEARN O=C1c2ccccc2C(=O)C1(c1ccccc1)[N+](=O)[O-] ZINC000002895763 361257803 /nfs/dbraw/zinc/25/78/03/361257803.db2.gz SZEZISNSHMXCSS-UHFFFAOYSA-N 0 0 267.240 2.238 50 30 CEEARN CCC(=O)OCCC(=O)N1C=Cc2ccccc2[C@@H]1C#N ZINC000003119097 361263275 /nfs/dbraw/zinc/26/32/75/361263275.db2.gz AAISODGMPCCJTM-AWEZNQCLSA-N 0 0 284.315 2.407 50 30 CEEARN C#CCN/C(=N/O)c1ncc(C(F)(F)F)cc1Cl ZINC000003116742 361263491 /nfs/dbraw/zinc/26/34/91/361263491.db2.gz OKIXUFKOROLZAY-UHFFFAOYSA-N 0 0 277.633 2.112 50 30 CEEARN CNC(=O)c1ccccc1[S@](=O)c1ccccc1C#N ZINC000004091221 361300066 /nfs/dbraw/zinc/30/00/66/361300066.db2.gz UDBPAUXJOZLTKP-FQEVSTJZSA-N 0 0 284.340 2.085 50 30 CEEARN O=[N+]([O-])c1ccccc1N=NCc1cccc(O)c1O ZINC000004119179 361301362 /nfs/dbraw/zinc/30/13/62/361301362.db2.gz WMKHPQWIARYVKU-RIYZIHGNSA-N 0 0 273.248 2.452 50 30 CEEARN CN(C)c1oc(COc2ccccc2F)nc1C#N ZINC000004196921 361305324 /nfs/dbraw/zinc/30/53/24/361305324.db2.gz BSRSCXBLHXWSIP-UHFFFAOYSA-N 0 0 261.256 2.330 50 30 CEEARN COC(N)=NC(=S)Nc1cccc(C(F)(F)F)c1 ZINC000004365945 361313219 /nfs/dbraw/zinc/31/32/19/361313219.db2.gz KSDXIZKBXSZUAJ-UHFFFAOYSA-N 0 0 277.271 2.363 50 30 CEEARN CN(C)C(=O)c1cn(CCC#N)nc1-c1cccs1 ZINC000004516875 361319333 /nfs/dbraw/zinc/31/93/33/361319333.db2.gz YBMPXSOVRORVSR-UHFFFAOYSA-N 0 0 274.349 2.227 50 30 CEEARN CCCc1cc(=O)[nH]c(NN=Cc2ccc(C)cc2)n1 ZINC000004423966 361316388 /nfs/dbraw/zinc/31/63/88/361316388.db2.gz XKZPLVXJMXAYRI-MHWRWJLKSA-N 0 0 270.336 2.477 50 30 CEEARN C=CCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-] ZINC000004684471 361327278 /nfs/dbraw/zinc/32/72/78/361327278.db2.gz AUIRZDYRNKRDQD-UHFFFAOYSA-N 0 0 289.291 2.236 50 30 CEEARN CC(C)=CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004748299 361327402 /nfs/dbraw/zinc/32/74/02/361327402.db2.gz TUBWWZMXYOKKNG-IZZDOVSWSA-N 0 0 250.214 2.477 50 30 CEEARN CCOc1ccc([N+](=O)[O-])cc1/C=C/C(=O)[C@@]1(C)CO1 ZINC000004957349 361327964 /nfs/dbraw/zinc/32/79/64/361327964.db2.gz WORLUFCJBDDLJK-BTKRWWFXSA-N 0 0 277.276 2.365 50 30 CEEARN CC/C(=N\OC(C)=O)c1ccc(OC(C)=O)c(OC)c1 ZINC000004550131 361321228 /nfs/dbraw/zinc/32/12/28/361321228.db2.gz LJRGQNKRGGSPEV-NTCAYCPXSA-N 0 0 279.292 2.298 50 30 CEEARN CC(C)[C@@H]1S/C(=N/N=C/c2cccs2)NC1=O ZINC000004567293 361321615 /nfs/dbraw/zinc/32/16/15/361321615.db2.gz AVXNVTYQYJEVLE-DAVUEJTQSA-N 0 0 267.379 2.326 50 30 CEEARN C=CCN(C)[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000004574965 361321626 /nfs/dbraw/zinc/32/16/26/361321626.db2.gz GNCGSSMMIQKTBW-CYBMUJFWSA-N 0 0 292.766 2.398 50 30 CEEARN C/C(=N\OC(=O)c1ccccc1F)c1cnccn1 ZINC000012350746 361379426 /nfs/dbraw/zinc/37/94/26/361379426.db2.gz FGCDKGAQDWPGEH-RQZCQDPDSA-N 0 0 259.240 2.197 50 30 CEEARN O=C(NCC#Cc1ccccc1)c1ccc2c(c1)OCCO2 ZINC000012873123 361405063 /nfs/dbraw/zinc/40/50/63/361405063.db2.gz LYJRIQPQJWFVAQ-UHFFFAOYSA-N 0 0 293.322 2.239 50 30 CEEARN CC(=O)Nc1cccc(/C(C)=N/NC(=S)NC(C)C)c1 ZINC000013684395 361437350 /nfs/dbraw/zinc/43/73/50/361437350.db2.gz INVWJBAHOMIKRU-LICLKQGHSA-N 0 0 292.408 2.242 50 30 CEEARN C=CCNC(=O)c1nnn(-c2ccc(C)cc2)c1C1CC1 ZINC000016626431 361494168 /nfs/dbraw/zinc/49/41/68/361494168.db2.gz ZPPRJMRZTXIOEH-UHFFFAOYSA-N 0 0 282.347 2.369 50 30 CEEARN C(=N/CCCn1ccnc1)\c1ccc2c(c1)OCO2 ZINC000015441002 361474232 /nfs/dbraw/zinc/47/42/32/361474232.db2.gz NGRPUNQWOFMZGT-OQLLNIDSSA-N 0 0 257.293 2.121 50 30 CEEARN NC1=NNC(=O)C1=NNc1c(Cl)cccc1Cl ZINC000016949019 361500086 /nfs/dbraw/zinc/50/00/86/361500086.db2.gz FSPJSRTUNSLHFN-UHFFFAOYSA-N 0 0 272.095 2.004 50 30 CEEARN N#Cc1ccc(/C=C/C(=O)c2cccc[n+]2[O-])cc1 ZINC000019910606 361567017 /nfs/dbraw/zinc/56/70/17/361567017.db2.gz WSXMWAURHDGDSQ-CMDGGOBGSA-N 0 0 250.257 2.088 50 30 CEEARN CC(C)(C#N)NCCCCCCNC(C)(C)C#N ZINC000019720471 361549123 /nfs/dbraw/zinc/54/91/23/361549123.db2.gz FQNSSJLRQLHAKE-UHFFFAOYSA-N 0 0 250.390 2.330 50 30 CEEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccccn1 ZINC000023019270 361591987 /nfs/dbraw/zinc/59/19/87/361591987.db2.gz LUMOPZLATOOXKH-UHFFFAOYSA-N 0 0 297.362 2.380 50 30 CEEARN Cc1c(C)c(=O)oc2c(C)c(OC[C@H]3CO3)ccc12 ZINC000026476502 361641579 /nfs/dbraw/zinc/64/15/79/361641579.db2.gz MVZWTPQPKJPVDF-LLVKDONJSA-N 0 0 260.289 2.496 50 30 CEEARN C[C@@](CO)(Nc1ccc([N+](=O)[O-])cc1C#N)C1CC1 ZINC000084640210 363817154 /nfs/dbraw/zinc/81/71/54/363817154.db2.gz CCPOFAZGSWXHRR-ZDUSSCGKSA-N 0 0 261.281 2.039 50 30 CEEARN CC(C)C[C@@H](C)OCCC(=O)N[C@]1(C#N)CCSC1 ZINC000087233665 363842195 /nfs/dbraw/zinc/84/21/95/363842195.db2.gz PZTJZQGROJWGQJ-OCCSQVGLSA-N 0 0 284.425 2.343 50 30 CEEARN CCc1nc2n(n1)CCC[C@@H]2Nc1ccc(C#N)cn1 ZINC000088754904 363918646 /nfs/dbraw/zinc/91/86/46/363918646.db2.gz JEYGCRGMIOMFEX-NSHDSACASA-N 0 0 268.324 2.054 50 30 CEEARN N#Cc1cccc(C(=O)N2CCC[C@@H](c3cc[nH]n3)C2)c1 ZINC000089774470 364000274 /nfs/dbraw/zinc/00/02/74/364000274.db2.gz LQRXPRMPBKPODN-CQSZACIVSA-N 0 0 280.331 2.301 50 30 CEEARN COC(=O)CN(CC(C)C)c1ncc(C#N)cc1Cl ZINC000089840116 364009226 /nfs/dbraw/zinc/00/92/26/364009226.db2.gz PMDMXWZVKPHUDS-UHFFFAOYSA-N 0 0 281.743 2.242 50 30 CEEARN C#CCOc1ccccc1CNC(=O)N(C)C(C)C ZINC000095409948 364362694 /nfs/dbraw/zinc/36/26/94/364362694.db2.gz AXDYLZYNWQGKNP-UHFFFAOYSA-N 0 0 260.337 2.248 50 30 CEEARN CC(C)(C#N)OC(=O)c1cccc(NC(=O)NC2CC2)c1 ZINC000095417490 364366958 /nfs/dbraw/zinc/36/69/58/364366958.db2.gz GAAYXIWYWGHDMX-UHFFFAOYSA-N 0 0 287.319 2.429 50 30 CEEARN Cc1ccc(S(=O)(=O)N[C@H](C)C#N)cc1C(F)(F)F ZINC000095439270 364378382 /nfs/dbraw/zinc/37/83/82/364378382.db2.gz JJDXCOFFUUVHQU-MRVPVSSYSA-N 0 0 292.282 2.204 50 30 CEEARN CC(C)Cc1ccc(S(=O)(=O)N[C@H](C)C#N)cc1 ZINC000095439280 364378771 /nfs/dbraw/zinc/37/87/71/364378771.db2.gz ZSAWRICSTXWBLD-LLVKDONJSA-N 0 0 266.366 2.075 50 30 CEEARN C[C@@H](C#N)NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 ZINC000095439295 364379070 /nfs/dbraw/zinc/37/90/70/364379070.db2.gz XUINNLQOJGEBOM-LURJTMIESA-N 0 0 296.245 2.035 50 30 CEEARN C#CC[C@@H](C)OC(=O)[C@H]1CCCN(c2ccccn2)C1 ZINC000095444297 364381313 /nfs/dbraw/zinc/38/13/13/364381313.db2.gz MQFZXMJHZWJEBV-KGLIPLIRSA-N 0 0 272.348 2.253 50 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C=C(C)CNC(=S)NC1=NN(c2ccccc2)CC1 ZINC000007622822 361340363 /nfs/dbraw/zinc/34/03/63/361340363.db2.gz JWKVXNXSZGAWGE-UHFFFAOYSA-N 0 0 274.393 2.250 50 30 CEEARN N#Cc1ccc(COC(=O)c2ccc(C(N)=O)cc2)c(F)c1 ZINC000011505889 361359653 /nfs/dbraw/zinc/35/96/53/361359653.db2.gz QHBBCBYWDQTMHR-UHFFFAOYSA-N 0 0 298.273 2.153 50 30 CEEARN C#CCn1c2ccccc2nc1[C@@H]1CC(=O)N(CC2CC2)C1 ZINC000012539331 361389161 /nfs/dbraw/zinc/38/91/61/361389161.db2.gz SYPDDHIWWMXBPJ-CQSZACIVSA-N 0 0 293.370 2.395 50 30 CEEARN Cn1ncc(C#N)c1NC(=O)c1cccc(Cl)c1 ZINC000013002466 361415616 /nfs/dbraw/zinc/41/56/16/361415616.db2.gz DGHNMMAPXKKXHY-UHFFFAOYSA-N 0 0 260.684 2.197 50 30 CEEARN CCCNC(=O)CSc1nc(C)cc(C)c1C#N ZINC000012965370 361411869 /nfs/dbraw/zinc/41/18/69/361411869.db2.gz DZUBOGFMYDRUDE-UHFFFAOYSA-N 0 0 263.366 2.188 50 30 CEEARN COCCCNC(=S)NCCc1ccc(F)cc1 ZINC000013497586 361429746 /nfs/dbraw/zinc/42/97/46/361429746.db2.gz MCLIBSJREPHYBB-UHFFFAOYSA-N 0 0 270.373 2.280 50 30 CEEARN Cc1cc(C(=N)NOC(=O)c2cccc(Cl)c2)no1 ZINC000013656724 361435208 /nfs/dbraw/zinc/43/52/08/361435208.db2.gz IZXCMDLPALKTIR-UHFFFAOYSA-N 0 0 279.683 2.114 50 30 CEEARN N#Cc1c(N)sc2c1CCN(c1ncccc1C#N)C2 ZINC000014137306 361448296 /nfs/dbraw/zinc/44/82/96/361448296.db2.gz LUXAWXFVEDLMMM-UHFFFAOYSA-N 0 0 281.344 2.031 50 30 CEEARN Cc1c(Cn2cnc(C#N)n2)noc1-c1ccc(F)cc1 ZINC000014144321 361448566 /nfs/dbraw/zinc/44/85/66/361448566.db2.gz LVIJAMNLSQNSOH-UHFFFAOYSA-N 0 0 283.266 2.301 50 30 CEEARN COC(=O)c1ccc(COc2ccc(/C=N/O)cc2)o1 ZINC000013113840 361419171 /nfs/dbraw/zinc/41/91/71/361419171.db2.gz VGSFEFLEIBQFPB-OVCLIPMQSA-N 0 0 275.260 2.453 50 30 CEEARN N#Cc1ccc(CN2CCN(C(=O)c3ccoc3)CC2)cc1 ZINC000017843827 361510875 /nfs/dbraw/zinc/51/08/75/361510875.db2.gz PLZJEPPISISLPA-UHFFFAOYSA-N 0 0 295.342 2.109 50 30 CEEARN O=c1[nH][nH]c2c1[C@H](c1ccccc1O)C1=C(CCCC1=O)N2 ZINC000018195466 361516994 /nfs/dbraw/zinc/51/69/94/361516994.db2.gz XXQNZEFESFKNEU-GFCCVEGCSA-N 0 0 297.314 2.385 50 30 CEEARN Cc1cc(SCC(=O)NC2(C#N)CCCC2)nc(C)n1 ZINC000024568226 361611792 /nfs/dbraw/zinc/61/17/92/361611792.db2.gz IWYCVSHWXYMTKM-UHFFFAOYSA-N 0 0 290.392 2.138 50 30 CEEARN N#CCC(=O)Nc1ccccc1I ZINC000020046185 361575726 /nfs/dbraw/zinc/57/57/26/361575726.db2.gz LSHXFOJQJDREFD-UHFFFAOYSA-N 0 0 286.072 2.143 50 30 CEEARN CC(C)(C)OC(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000020230908 361582132 /nfs/dbraw/zinc/58/21/32/361582132.db2.gz SLBLBTKJSGRVTR-UHFFFAOYSA-N 0 0 288.351 2.010 50 30 CEEARN COc1ccc(F)cc1C1=NN/C(=N\C2CC2)SC1 ZINC000025200451 361621170 /nfs/dbraw/zinc/62/11/70/361621170.db2.gz BSEBZTAKXIROPY-UHFFFAOYSA-N 0 0 279.340 2.393 50 30 CEEARN CN(Cc1cccc(C#N)c1)[C@H](C(N)=O)c1ccccc1 ZINC000026329057 361638733 /nfs/dbraw/zinc/63/87/33/361638733.db2.gz HXIFWXLYLKQPDX-INIZCTEOSA-N 0 0 279.343 2.217 50 30 CEEARN N#Cc1ncn(Cc2ccc(Cl)c3cccnc23)n1 ZINC000031653986 361714485 /nfs/dbraw/zinc/71/44/85/361714485.db2.gz DKGFKPDTYPNGMB-UHFFFAOYSA-N 0 0 269.695 2.400 50 30 CEEARN C=CCNc1cccc(C(=O)N2CCSCC2)c1 ZINC000089116548 363933755 /nfs/dbraw/zinc/93/37/55/363933755.db2.gz VTKQCAJDFDSJRX-UHFFFAOYSA-N 0 0 262.378 2.474 50 30 CEEARN Cc1nsc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1 ZINC000089721386 363996069 /nfs/dbraw/zinc/99/60/69/363996069.db2.gz MBBDEWNISQNRJF-UHFFFAOYSA-N 0 0 299.403 2.040 50 30 CEEARN N#CCCCn1nc(-c2cccc([N+](=O)[O-])c2)ccc1=O ZINC000089780856 364002465 /nfs/dbraw/zinc/00/24/65/364002465.db2.gz HZYYAFRXKWLKMR-UHFFFAOYSA-N 0 0 284.275 2.122 50 30 CEEARN C=C(C)CS[C@H]1CCCN(c2cnn(C)c2)C1=O ZINC000089914063 364016243 /nfs/dbraw/zinc/01/62/43/364016243.db2.gz WWIUVLAPVPHJSA-LBPRGKRZSA-N 0 0 265.382 2.225 50 30 CEEARN CCCCNC(=O)[C@@H](C#N)c1nnc(-c2ccccc2)n1C ZINC000089954737 364022660 /nfs/dbraw/zinc/02/26/60/364022660.db2.gz IYGPGQXJPMDLDT-ZDUSSCGKSA-N 0 0 297.362 2.006 50 30 CEEARN CCC[C@H](C#N)NC(=O)CCc1cccc([N+](=O)[O-])c1 ZINC000089949392 283757330 /nfs/dbraw/zinc/75/73/30/283757330.db2.gz HYJXIQVIGNZGPP-GFCCVEGCSA-N 0 0 275.308 2.336 50 30 CEEARN CC[C@@H](C#N)NC(=O)c1cccc(OCC(F)(F)F)n1 ZINC000095399718 364358483 /nfs/dbraw/zinc/35/84/83/364358483.db2.gz JKYHHORFYPTLKY-QMMMGPOBSA-N 0 0 287.241 2.055 50 30 CEEARN C[C@H](C#N)NS(=O)(=O)c1ccc(F)cc1C(F)(F)F ZINC000095439274 364378240 /nfs/dbraw/zinc/37/82/40/364378240.db2.gz JMNQFPPPTUXZMT-ZCFIWIBFSA-N 0 0 296.245 2.035 50 30 CEEARN CC[C@H](C#N)S(=O)(=O)N[C@@H](CC(C)C)c1ccccn1 ZINC000095439814 364379035 /nfs/dbraw/zinc/37/90/35/364379035.db2.gz KDYQPFIZAVMJPW-OCCSQVGLSA-N 0 0 295.408 2.390 50 30 CEEARN CC#CCCNc1ccc([N+](=O)[O-])c(C(=O)OC)c1 ZINC000095467641 364388218 /nfs/dbraw/zinc/38/82/18/364388218.db2.gz UQKQLPVAQAYRKP-UHFFFAOYSA-N 0 0 262.265 2.207 50 30 CEEARN C[C@H]1CN(C(=O)OC(C)(C)C)CC(F)(F)[C@@H]1C=O ZINC000095629933 364392522 /nfs/dbraw/zinc/39/25/22/364392522.db2.gz CDLPXNRGXZPDIB-DTWKUNHWSA-N 0 0 263.284 2.324 50 30 CEEARN N#CC1(C(=O)N[C@H]2CCCc3c[nH]nc32)CCCCC1 ZINC000095969416 364394751 /nfs/dbraw/zinc/39/47/51/364394751.db2.gz OSDWPHHSISGAMV-LBPRGKRZSA-N 0 0 272.352 2.377 50 30 CEEARN C#CCC(C)(C)COC(=O)c1ccc(-n2cnnc2)cc1 ZINC000097050270 364434361 /nfs/dbraw/zinc/43/43/61/364434361.db2.gz ZNUGRSAURYXLBV-UHFFFAOYSA-N 0 0 283.331 2.474 50 30 CEEARN C[C@@H]1CCC[C@@H](CO)N1Cc1cc(F)ccc1C#N ZINC000097050847 364435813 /nfs/dbraw/zinc/43/58/13/364435813.db2.gz OMSFVLJNTZNLNM-ABAIWWIYSA-N 0 0 262.328 2.433 50 30 CEEARN N=C1NC(=Nc2ccc3c(c2)OCCO3)c2ccccc21 ZINC000096236198 364417221 /nfs/dbraw/zinc/41/72/21/364417221.db2.gz JVGHDDVRMPCEGR-UHFFFAOYSA-N 0 0 279.299 2.255 50 30 CEEARN C#CC[C@H](OC(=O)c1cccc(C(=O)NC)c1)C1CC1 ZINC000096456370 364423547 /nfs/dbraw/zinc/42/35/47/364423547.db2.gz HAGNUKFEQRBTGZ-AWEZNQCLSA-N 0 0 271.316 2.005 50 30 CEEARN N#Cc1ccc(Cn2nc(C(F)(F)F)ccc2=O)cc1 ZINC000098020668 364523846 /nfs/dbraw/zinc/52/38/46/364523846.db2.gz CIFVHILWHBNJRT-UHFFFAOYSA-N 0 0 279.221 2.182 50 30 CEEARN C#Cc1cccc(NC(=O)/C=C\c2ccnn2C)c1 ZINC000098054558 364527895 /nfs/dbraw/zinc/52/78/95/364527895.db2.gz DGWACQWTVWDEFB-FPLPWBNLSA-N 0 0 251.289 2.053 50 30 CEEARN C#Cc1ccc(NN=C(Cl)C(=O)OCC)cc1 ZINC000100009714 364537639 /nfs/dbraw/zinc/53/76/39/364537639.db2.gz NBMDECYEQMXHQE-PTNGSMBKSA-N 0 0 250.685 2.195 50 30 CEEARN Cc1ccc(C(=O)C=C(NCCO)C(F)(F)F)cc1 ZINC000100134081 364539901 /nfs/dbraw/zinc/53/99/01/364539901.db2.gz WTOBQIWAQCFKMQ-WQLSENKSSA-N 0 0 273.254 2.206 50 30 CEEARN COc1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cc1 ZINC000100264002 364543601 /nfs/dbraw/zinc/54/36/01/364543601.db2.gz LFOKVYUNFPASNV-VCHYOVAHSA-N 0 0 284.315 2.310 50 30 CEEARN Nc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1 ZINC000100482971 364546564 /nfs/dbraw/zinc/54/65/64/364546564.db2.gz CPEUUBHRAZRIPR-LFAHGQQRSA-N 0 0 278.319 2.224 50 30 CEEARN Cc1cc(C)c(C#N)c(SC[C@H]2COCCO2)n1 ZINC000241590549 370783085 /nfs/dbraw/zinc/78/30/85/370783085.db2.gz PFWXCNZNTLXWND-LLVKDONJSA-N 0 0 264.350 2.078 50 30 CEEARN Cn1cccc1CNC(=O)c1ccc(N=[N+]=[N-])nc1 ZINC000108516405 364716900 /nfs/dbraw/zinc/71/69/00/364716900.db2.gz NJEVXTDKOGWMPO-UHFFFAOYSA-N 0 0 256.269 2.292 50 30 CEEARN CC1(C#N)CCN(CCn2cc(Cl)cn2)CC1 ZINC000244873155 370802679 /nfs/dbraw/zinc/80/26/79/370802679.db2.gz WLACUUIYKZOXRS-UHFFFAOYSA-N 0 0 252.749 2.162 50 30 CEEARN COc1ccc(OC)c(Cn2ccc(C)c(C#N)c2=O)c1 ZINC000163836504 367268123 /nfs/dbraw/zinc/26/81/23/367268123.db2.gz GHBCBYOXQIKKBK-UHFFFAOYSA-N 0 0 284.315 2.094 50 30 CEEARN C=CCCC(=O)N[C@H]1CCN(Cc2ccc(F)cc2)C1=O ZINC000170611758 367386852 /nfs/dbraw/zinc/38/68/52/367386852.db2.gz MBLJGMLVAKBWPW-AWEZNQCLSA-N 0 0 290.338 2.009 50 30 CEEARN CC(C)c1noc(Cn2nc(C#N)c3ccccc32)n1 ZINC000170617982 367387469 /nfs/dbraw/zinc/38/74/69/367387469.db2.gz HKBAYRMVZBJOQU-UHFFFAOYSA-N 0 0 267.292 2.463 50 30 CEEARN C[C@@H](CC#N)NC(=O)/C=C\c1nc2ccccc2o1 ZINC000222173999 370251761 /nfs/dbraw/zinc/25/17/61/370251761.db2.gz PDPYGVNFYRBFDW-GFVADAIESA-N 0 0 255.277 2.259 50 30 CEEARN COC[C@H](NC(=O)c1ccccc1C#N)c1ccccn1 ZINC000223628016 370268774 /nfs/dbraw/zinc/26/87/74/370268774.db2.gz QPNXEUWSDCFWLW-HNNXBMFYSA-N 0 0 281.315 2.071 50 30 CEEARN C=C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1Cl ZINC000225564824 370303412 /nfs/dbraw/zinc/30/34/12/370303412.db2.gz ACDXVOMEZJUORH-QMMMGPOBSA-N 0 0 270.741 2.064 50 30 CEEARN Cc1ccc(CN=Nc2nnnn2-c2ccccc2)cc1 ZINC000252619850 371458970 /nfs/dbraw/zinc/45/89/70/371458970.db2.gz LTAFBZMJOJJJFQ-UHFFFAOYSA-N 0 0 278.319 2.417 50 30 CEEARN Cn1cccc1CN=Nc1nncc(-c2ccccc2)n1 ZINC000252638568 371460428 /nfs/dbraw/zinc/46/04/28/371460428.db2.gz YEFBCOFDFPZLSP-UHFFFAOYSA-N 0 0 278.319 2.323 50 30 CEEARN CCc1nnc(N=NCc2cccc(C(F)(F)F)c2)n1N ZINC000252642196 371461114 /nfs/dbraw/zinc/46/11/14/371461114.db2.gz ZJUKGJWTJRUOCX-UHFFFAOYSA-N 0 0 298.272 2.019 50 30 CEEARN COc1ccc(NC(=S)NN=C2CCCC(=O)C2)cc1 ZINC000254509754 371536844 /nfs/dbraw/zinc/53/68/44/371536844.db2.gz MEAIHOJSTRIPJN-UHFFFAOYSA-N 0 0 291.376 2.481 50 30 CEEARN CC(=NNC(=S)NCC(F)(F)F)c1ccc(N)cc1 ZINC000254752102 371538970 /nfs/dbraw/zinc/53/89/70/371538970.db2.gz HFYFFSXPMGPJMH-UHFFFAOYSA-N 0 0 290.314 2.019 50 30 CEEARN CN=c1scc(C)n1N=Cc1cccc(OC)c1OC ZINC000255031328 371550052 /nfs/dbraw/zinc/55/00/52/371550052.db2.gz BFAKWSOLQJGURA-UHFFFAOYSA-N 0 0 291.376 2.288 50 30 CEEARN Cc1nnc(NC[C@@H](O)CCc2ccccc2)c(C#N)c1C ZINC000253417778 189990947 /nfs/dbraw/zinc/99/09/47/189990947.db2.gz LTCXHRGZUHPXPL-HNNXBMFYSA-N 0 0 296.374 2.371 50 30 CEEARN CC#CC(=O)N[C@H](C[C@H]1CCCc2ccccc21)C(=O)OC ZINC000408515879 375504725 /nfs/dbraw/zinc/50/47/25/375504725.db2.gz AGKWUZPPRNXKNT-GDBMZVCRSA-N 0 0 299.370 2.178 50 30 CEEARN N#CCC1(CNC(=O)N2CCc3ccccc3CC2)CC1 ZINC000408515468 375505635 /nfs/dbraw/zinc/50/56/35/375505635.db2.gz SWESKCKWOJAHPX-UHFFFAOYSA-N 0 0 283.375 2.491 50 30 CEEARN C#CC[C@@H](CO)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000408518670 375506962 /nfs/dbraw/zinc/50/69/62/375506962.db2.gz TVUNERYWUMBXRH-VIFPVBQESA-N 0 0 254.673 2.044 50 30 CEEARN C[C@@H](C(=O)NC1(c2cccc(C#N)c2)CC1)N1CC(C)C1 ZINC000408523962 375511082 /nfs/dbraw/zinc/51/10/82/375511082.db2.gz WMSVQZBVCOGCJA-ZDUSSCGKSA-N 0 0 283.375 2.004 50 30 CEEARN 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N#CC1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 ZINC000195404782 333252230 /nfs/dbraw/zinc/25/22/30/333252230.db2.gz GGOPIKIEKOUGTK-UHFFFAOYSA-N 0 0 283.253 2.476 50 30 CEEARN C=C(Br)CN[C@@](C)(CCC)C(=O)OC ZINC000071910880 518583088 /nfs/dbraw/zinc/58/30/88/518583088.db2.gz VAOOPGHRHOKZAJ-JTQLQIEISA-N 0 0 264.163 2.216 50 30 CEEARN C=C(C)COc1cccc(NC(=O)C(=O)N2CCCC2)c1 ZINC000067526005 518618568 /nfs/dbraw/zinc/61/85/68/518618568.db2.gz WZUFQRXJWOUZJN-UHFFFAOYSA-N 0 0 288.347 2.202 50 30 CEEARN C=CC[C@H](CC)NC(=O)NCc1cccnc1-n1ccnc1 ZINC000252500384 534371858 /nfs/dbraw/zinc/37/18/58/534371858.db2.gz SUHUHNMCOVVYFH-AWEZNQCLSA-N 0 0 299.378 2.421 50 30 CEEARN C=CCN(C(=O)c1ccc(C(N)=O)cc1)C1CCCC1 ZINC000049315304 518737149 /nfs/dbraw/zinc/73/71/49/518737149.db2.gz VBZJJKDUQISHHS-UHFFFAOYSA-N 0 0 272.348 2.356 50 30 CEEARN C=CCN1CCN(C(=O)c2ccc(C)c(C)c2)CC1 ZINC000055070065 518863400 /nfs/dbraw/zinc/86/34/00/518863400.db2.gz UBEOJLHERFFABG-UHFFFAOYSA-N 0 0 258.365 2.247 50 30 CEEARN C=CCNC(=O)N[C@@H](CC(=O)OCC)c1ccccc1 ZINC000049241167 518910506 /nfs/dbraw/zinc/91/05/06/518910506.db2.gz JEJZBUMWVHTFRO-ZDUSSCGKSA-N 0 0 276.336 2.166 50 30 CEEARN C=CCNC(=O)[C@@H](C)Nc1ccc(NC(=O)OCC)cc1 ZINC000056158615 518914671 /nfs/dbraw/zinc/91/46/71/518914671.db2.gz BSVZEYRFFRSYLI-LLVKDONJSA-N 0 0 291.351 2.358 50 30 CEEARN C=CCNC(=O)c1ccc2c(c1)nnn2Cc1ccccc1 ZINC000065030603 518937234 /nfs/dbraw/zinc/93/72/34/518937234.db2.gz WXMWTYUZIFQGOM-UHFFFAOYSA-N 0 0 292.342 2.395 50 30 CEEARN CCN(CCC#N)S(=O)(=O)c1cc(C)ccc1F ZINC000069321804 520979339 /nfs/dbraw/zinc/97/93/39/520979339.db2.gz ZFWPMKBDHLTKGT-UHFFFAOYSA-N 0 0 270.329 2.058 50 30 CEEARN CCc1nc(CC(=O)NCC#Cc2ccccc2)cs1 ZINC000049315339 522254759 /nfs/dbraw/zinc/25/47/59/522254759.db2.gz ZWQZUBLJZVCXBZ-UHFFFAOYSA-N 0 0 284.384 2.416 50 30 CEEARN COc1cccc(C(=O)Nc2cc(C)nn2CCC#N)c1 ZINC000054537734 525830921 /nfs/dbraw/zinc/83/09/21/525830921.db2.gz GGFMQUVPMDZJTM-UHFFFAOYSA-N 0 0 284.319 2.366 50 30 CEEARN 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