smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000011907265 230876657 /nfs/dbraw/zinc/87/66/57/230876657.db2.gz YECLSAWWTVLWBI-AYGAQVIVSA-N 0 0 386.926 2.906 50 30 GFEARN C=CCN(C(=O)Cn1c(=O)cnc2ccccc21)c1nc2c(s1)CCCC2 ZINC000007780195 203767267 /nfs/dbraw/zinc/76/72/67/203767267.db2.gz UQQIWAJYPFZQGU-UHFFFAOYSA-N 0 0 380.473 2.951 50 30 GFEARN C=CCN(CC=C)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000000828351 203777007 /nfs/dbraw/zinc/77/70/07/203777007.db2.gz RFQXZMZLONXXFZ-UHFFFAOYSA-N 0 0 382.441 2.850 50 30 GFEARN C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2)S1)c1ccc(O)cc1 ZINC000004590256 204055694 /nfs/dbraw/zinc/05/56/94/204055694.db2.gz GQPVDBYXNQQVEL-LTNVFZTJSA-N 0 0 382.445 2.733 50 30 GFEARN O=C1C(=NN=c2[nH]ccs2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000004616628 204058071 /nfs/dbraw/zinc/05/80/71/204058071.db2.gz LCJOMELENPGYFD-SILNSSARSA-N 0 0 392.400 2.692 50 30 GFEARN CCOC(=O)C(=CNc1ccccc1C#N)NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005128779 204113269 /nfs/dbraw/zinc/11/32/69/204113269.db2.gz CYQMTYGRZZHZLX-ATVHPVEESA-N 0 0 380.360 2.713 50 30 GFEARN COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000005578743 204141979 /nfs/dbraw/zinc/14/19/79/204141979.db2.gz AUJVSYVJKPFCDH-UHFFFAOYSA-N 0 0 399.472 2.994 50 30 GFEARN O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)N1CCCCCC1 ZINC000006227706 204171240 /nfs/dbraw/zinc/17/12/40/204171240.db2.gz MXOMFUADPQSJDP-UHFFFAOYSA-N 0 0 381.299 2.856 50 30 GFEARN C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000008724603 204285683 /nfs/dbraw/zinc/28/56/83/204285683.db2.gz KXFMOKFXDCDKRG-HXUWFJFHSA-N 0 0 394.431 2.542 50 30 GFEARN N#C[C@@]1(c2nnc3n2CCCCC3)Cc2cc([N+](=O)[O-])ccc2N2CCC[C@H]21 ZINC000008718030 204286393 /nfs/dbraw/zinc/28/63/93/204286393.db2.gz XUYOWHYLTJFPPG-PXNSSMCTSA-N 0 0 378.436 2.899 50 30 GFEARN N#Cc1ccccc1CS(=O)(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008771150 204289731 /nfs/dbraw/zinc/28/97/31/204289731.db2.gz CAKARLRDCZQFGG-GOSISDBHSA-N 0 0 384.457 2.996 50 30 GFEARN CC[C@]1(C)NC(=O)N(CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C1=O ZINC000009549583 204315756 /nfs/dbraw/zinc/31/57/56/204315756.db2.gz VRRHQCDWUHNPBK-NRFANRHFSA-N 0 0 377.400 2.851 50 30 GFEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000010906703 204340417 /nfs/dbraw/zinc/34/04/17/204340417.db2.gz DHFAENCZTXBABV-QGZVFWFLSA-N 0 0 379.460 2.821 50 30 GFEARN N#Cc1ccc(OCC(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc1 ZINC000011087142 204343189 /nfs/dbraw/zinc/34/31/89/204343189.db2.gz CJSVVROLTWZZBW-QGZVFWFLSA-N 0 0 379.464 2.661 50 30 GFEARN Cn1c(=O)cc(Oc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)n(C)c1=O ZINC000018207943 204618103 /nfs/dbraw/zinc/61/81/03/204618103.db2.gz PTWBBZHOBIAJMM-UDWIEESQSA-N 0 0 380.360 2.535 50 30 GFEARN C[C@@H](Nc1ccccc1C(=O)NC[C@H]1CCCO1)C(=O)Nc1sccc1C#N ZINC000025056769 204830016 /nfs/dbraw/zinc/83/00/16/204830016.db2.gz XCJMPRFHEJCYAR-UKRRQHHQSA-N 0 0 398.488 2.968 50 30 GFEARN CCOc1cc(C#N)ccc1OCC(=O)NC[C@@H]1CCN(c2ccccc2)C1 ZINC000024816668 204825047 /nfs/dbraw/zinc/82/50/47/204825047.db2.gz UTUWFMOWWQBOLL-SFHVURJKSA-N 0 0 379.460 2.978 50 30 GFEARN C=CCNc1nc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cs1 ZINC000003569014 205061719 /nfs/dbraw/zinc/06/17/19/205061719.db2.gz XDRWCAKUDBGJDF-UHFFFAOYSA-N 0 0 377.378 2.873 50 30 GFEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1cnc2ccccc2n1 ZINC000058010018 205163102 /nfs/dbraw/zinc/16/31/02/205163102.db2.gz GQZWJFNJEMQFNQ-UHFFFAOYSA-N 0 0 397.442 2.632 50 30 GFEARN COCCCN1C(=O)[C@@H](Oc2ccc(C#N)cc2)[C@H]1c1cccc2c1OCCO2 ZINC000058154822 205164280 /nfs/dbraw/zinc/16/42/80/205164280.db2.gz RQWFIPMVTKDAQY-CTNGQTDRSA-N 0 0 394.427 2.697 50 30 GFEARN COc1ccc(CCN2C[C@H](C(=O)Nc3cccc(C#N)c3)CC2=O)cc1OC ZINC000060387142 205181311 /nfs/dbraw/zinc/18/13/11/205181311.db2.gz JOVNDPHOJZGCSO-QGZVFWFLSA-N 0 0 393.443 2.605 50 30 GFEARN CC(=O)NCCc1csc([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 ZINC000065173468 205216067 /nfs/dbraw/zinc/21/60/67/205216067.db2.gz BDFTWNGUZJOANJ-QGZVFWFLSA-N 0 0 382.489 2.713 50 30 GFEARN O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccccc1Br ZINC000090610500 205274716 /nfs/dbraw/zinc/27/47/16/205274716.db2.gz NAMZFSGOGJLJMA-UHFFFAOYSA-N 0 0 388.217 2.990 50 30 GFEARN Cc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)c3cc(C#N)cn3C)C2)o1 ZINC000095507416 205479300 /nfs/dbraw/zinc/47/93/00/205479300.db2.gz BIHOCFJIMBVIIZ-INIZCTEOSA-N 0 0 382.464 2.747 50 30 GFEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cc(OC)ccc1OC ZINC000004944621 205757238 /nfs/dbraw/zinc/75/72/38/205757238.db2.gz GCASTDPQJRUBAJ-CYBMUJFWSA-N 0 0 387.461 2.550 50 30 GFEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(Br)o1 ZINC000005560601 205770996 /nfs/dbraw/zinc/77/09/96/205770996.db2.gz PZOHDZCPTMGEFJ-UHFFFAOYSA-N 0 0 394.137 2.617 50 30 GFEARN COc1ccc(CCNC(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1 ZINC000070929529 136165303 /nfs/dbraw/zinc/16/53/03/136165303.db2.gz ZHJMITSWMTUIID-UHFFFAOYSA-N 0 0 393.491 2.720 50 30 GFEARN CS(=O)(=O)c1cccc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)c1C#N ZINC000095997082 136183050 /nfs/dbraw/zinc/18/30/50/136183050.db2.gz HNTNBTNHIUCCKQ-HNNXBMFYSA-N 0 0 383.473 2.817 50 30 GFEARN C=CCCC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000014980114 518691751 /nfs/dbraw/zinc/69/17/51/518691751.db2.gz BYZWJZMIEDXZTJ-UHFFFAOYSA-N 0 0 396.447 2.994 50 30 GFEARN C=CCN(C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)c1nc2c(s1)CCCC2 ZINC000036832361 518736683 /nfs/dbraw/zinc/73/66/83/518736683.db2.gz YUXMNBVLHJUSRR-ACJLOTCBSA-N 0 0 377.535 2.995 50 30 GFEARN C=CCN(CC(=O)N[C@H](C)CC)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000022739170 518755855 /nfs/dbraw/zinc/75/58/55/518755855.db2.gz AYJBIUMJBBCYCO-GFCCVEGCSA-N 0 0 378.416 2.797 50 30 GFEARN C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)c1ccc(OC)cc1 ZINC000035538725 518760867 /nfs/dbraw/zinc/76/08/67/518760867.db2.gz DIGCKRSEVYGKGF-UHFFFAOYSA-N 0 0 398.459 2.948 50 30 GFEARN C=CCN(CC=C)c1ncc(S(=O)(=O)c2cc(Cl)ccc2OC)c(N)n1 ZINC000071772005 518774048 /nfs/dbraw/zinc/77/40/48/518774048.db2.gz VPOUIBJPZWGMIW-UHFFFAOYSA-N 0 0 394.884 2.732 50 30 GFEARN C=CCN(Cc1cccc(OC)c1)C(=O)CCc1c(C)nc2ncnn2c1C ZINC000055211754 518784881 /nfs/dbraw/zinc/78/48/81/518784881.db2.gz YCMJDRLIBAKURW-UHFFFAOYSA-N 0 0 379.464 2.897 50 30 GFEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)CC1 ZINC000033274683 518884217 /nfs/dbraw/zinc/88/42/17/518884217.db2.gz ZXCFXDLGPKNESQ-UHFFFAOYSA-N 0 0 386.473 2.830 50 30 GFEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(c2ccc(Cl)nn2)C1 ZINC000040131784 518941650 /nfs/dbraw/zinc/94/16/50/518941650.db2.gz JUXOXLGUAGASJX-AWEZNQCLSA-N 0 0 399.882 2.901 50 30 GFEARN C=CCn1nc(C(=O)[O-])c2c1CC[C@@H]([NH+]1CCN(Cc3ccccc3F)CC1)C2 ZINC000067854991 519289996 /nfs/dbraw/zinc/28/99/96/519289996.db2.gz OFMUKVAXVRVSFH-QGZVFWFLSA-N 0 0 398.482 2.582 50 30 GFEARN CC(C)C[C@H](C(=O)OCc1ccc(C#N)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000245263988 519292304 /nfs/dbraw/zinc/29/23/04/519292304.db2.gz BWLQURAEKUFYPV-GUDVDZBRSA-N 0 0 380.444 2.967 50 30 GFEARN CC(C)Cn1c(SCC(=O)N(CCC#N)CCC#N)nnc1-c1ccco1 ZINC000009566759 519486737 /nfs/dbraw/zinc/48/67/37/519486737.db2.gz LLFALUUNWHPMKS-UHFFFAOYSA-N 0 0 386.481 2.942 50 30 GFEARN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000101315485 519571807 /nfs/dbraw/zinc/57/18/07/519571807.db2.gz MPKJKGXWOPNOSQ-XSAFGROZSA-N 0 0 398.525 2.511 50 30 GFEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000011547882 519829079 /nfs/dbraw/zinc/82/90/79/519829079.db2.gz FKHPXEWIRGQOHT-NRFANRHFSA-N 0 0 398.438 2.711 50 30 GFEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nnnn1-c1ccc(Cl)cc1 ZINC000006785970 519829144 /nfs/dbraw/zinc/82/91/44/519829144.db2.gz SBBVUGZAOPZEJK-ZBEGNZNMSA-N 0 0 378.889 2.851 50 30 GFEARN CCCOC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1 ZINC000005009282 520227709 /nfs/dbraw/zinc/22/77/09/520227709.db2.gz QRKLLPRBDPQMRR-UHFFFAOYSA-N 0 0 376.416 2.846 50 30 GFEARN CCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004285175 521370688 /nfs/dbraw/zinc/37/06/88/521370688.db2.gz WJRCSOCSYNHPIQ-OKTVNARPSA-N 0 0 380.452 2.725 50 30 GFEARN CCOc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101667203 521513817 /nfs/dbraw/zinc/51/38/17/521513817.db2.gz QEFMWERYKXKPEQ-DGKZKERLSA-N 0 0 396.534 2.733 50 30 GFEARN COc1cc(/C=C\C(=O)c2ccc(NS(C)(=O)=O)cc2)ccc1OCC#N ZINC000096402507 521982070 /nfs/dbraw/zinc/98/20/70/521982070.db2.gz DGOLONTUKRGTSM-OQFOIZHKSA-N 0 0 386.429 2.865 50 30 GFEARN COc1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc(OC)c1O ZINC000032575650 522006702 /nfs/dbraw/zinc/00/67/02/522006702.db2.gz XKOQYBFWWGRJCM-NDENLUEZSA-N 0 0 386.429 2.875 50 30 GFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccnc1 ZINC000100446573 523274925 /nfs/dbraw/zinc/27/49/25/523274925.db2.gz XWDPLNYEMFBGOO-WOOAAIBNSA-N 0 0 396.443 2.857 50 30 GFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102927548 523274940 /nfs/dbraw/zinc/27/49/40/523274940.db2.gz POBBBEVSWCEZPC-UYTDBDHRSA-N 0 0 386.360 2.646 50 30 GFEARN COc1ccc(-n2nnnc2SCC(=O)N(CCC#N)c2ccccc2)cc1 ZINC000003221735 523356262 /nfs/dbraw/zinc/35/62/62/523356262.db2.gz JHNORKJOSJIDOP-UHFFFAOYSA-N 0 0 394.460 2.710 50 30 GFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000006786220 523796874 /nfs/dbraw/zinc/79/68/74/523796874.db2.gz MPETWXOICJOTCE-LJQANCHMSA-N 0 0 397.427 2.929 50 30 GFEARN CNC(=O)COc1ccc(/C=C\C(=O)c2ccc(OC)cc2OC)cc1OC ZINC000097147116 524074781 /nfs/dbraw/zinc/07/47/81/524074781.db2.gz RBTKNBUMSYUNPU-UITAMQMPSA-N 0 0 385.416 2.733 50 30 GFEARN C#CCN1c2ccccc2[C@@](O)(CC(=O)c2cccc(Br)c2)C1=O ZINC000001151831 526957019 /nfs/dbraw/zinc/95/70/19/526957019.db2.gz AQIGVTQACUFDQO-IBGZPJMESA-N 0 0 384.229 2.890 50 30 GFEARN O=C1c2ccccc2C(=O)N1CCCCN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004013269 527128258 /nfs/dbraw/zinc/12/82/58/527128258.db2.gz RUNURGQINATOQX-DJKKODMXSA-N 0 0 397.347 2.977 50 30 GFEARN O=C(C=C1NCCc2cc3c(cc21)OCCCO3)CCNC(=O)c1ccccc1 ZINC000005451229 527652375 /nfs/dbraw/zinc/65/23/75/527652375.db2.gz TURVEMOGRAJVPK-ZHZULCJRSA-N 0 0 392.455 2.724 50 30 GFEARN CCN(C[C@@H](C)C#N)C(=O)CN1CCO[C@@H](c2ccc(Br)cc2)C1 ZINC000063581127 528624005 /nfs/dbraw/zinc/62/40/05/528624005.db2.gz JFEFROBOSBHQFM-WMLDXEAASA-N 0 0 394.313 2.831 50 30 GFEARN COc1nccc(N2CCC[C@]3(CCC(=O)N(Cc4ccccn4)C3)C2)c1C#N ZINC000091434638 537146175 /nfs/dbraw/zinc/14/61/75/537146175.db2.gz JVYQPJFAIOKQNJ-QFIPXVFZSA-N 0 0 391.475 2.766 50 30 GFEARN Cc1ccc(S(=O)(=O)NN=Cc2cc3c(cc2Br)OCO3)cc1 ZINC000013108488 551108595 /nfs/dbraw/zinc/10/85/95/551108595.db2.gz KOIOEOYEOXPWEI-UHFFFAOYSA-N 0 0 397.250 2.799 50 30 GFEARN O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018199457 551113931 /nfs/dbraw/zinc/11/39/31/551113931.db2.gz RVRIHIYYXOHDMV-LBPRGKRZSA-N 0 0 378.215 2.935 50 30 GFEARN COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)NC(C)(C)C ZINC000013657220 560220001 /nfs/dbraw/zinc/22/00/01/560220001.db2.gz CYNLZIBKERMMOA-AWQFTUOYSA-N 0 0 395.435 2.534 50 30 in-vitro GFEARN COC(=O)c1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)cc2)cc1 ZINC000046132114 570212109 /nfs/dbraw/zinc/21/21/09/570212109.db2.gz SSKAJFOJMDPWFD-GOSISDBHSA-N 0 0 399.422 2.989 50 30 GFEARN Cc1ccc(NC(=NC(=O)c2cccc(F)c2)NCCN2CCOCC2)cc1 ZINC000046134106 570212595 /nfs/dbraw/zinc/21/25/95/570212595.db2.gz YCPLNDYZMODTGG-UHFFFAOYSA-N 0 0 384.455 2.664 50 30 GFEARN O=[N+]([O-])c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000000695268 570218411 /nfs/dbraw/zinc/21/84/11/570218411.db2.gz DQVKVFDLLPCWIG-OQLLNIDSSA-N 0 0 384.211 2.670 50 30 GFEARN N#Cc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)nc1 ZINC000012813643 570228925 /nfs/dbraw/zinc/22/89/25/570228925.db2.gz BSCHCBCMIAVUEG-UHFFFAOYSA-N 0 0 380.839 2.979 50 30 GFEARN CCOc1ccccc1NC(=O)CON=C(N)c1ccnc(N2CCCCC2)c1 ZINC000048341595 570239528 /nfs/dbraw/zinc/23/95/28/570239528.db2.gz KEOWKWMZRSCGLY-UHFFFAOYSA-N 0 0 397.479 2.746 50 30 GFEARN 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CC(=O)NCc1cc2n(n1)CCN(Cc1ccc(-c3ccccc3C#N)o1)C2 ZINC000082092582 205386265 /nfs/dbraw/zinc/38/62/65/205386265.db2.gz ISOCXRSKVDHQQG-UHFFFAOYSA-N 0 0 375.432 2.667 50 30 GFEARN Cc1cc(NC(=O)Cn2cc(C#N)c(=O)c3cc(Br)ccc32)no1 ZINC000084120057 205392051 /nfs/dbraw/zinc/39/20/51/205392051.db2.gz CNVHAEFJTDUBNL-UHFFFAOYSA-N 0 0 387.193 2.571 50 30 GFEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC1=S ZINC000005061529 206214531 /nfs/dbraw/zinc/21/45/31/206214531.db2.gz UEMCCFOCBOPWRE-UVTDQMKNSA-N 0 0 383.385 2.668 50 30 GFEARN COc1ccc(C(=O)OCC#N)cc1S(=O)(=O)N1CCCc2ccccc21 ZINC000002646243 220547663 /nfs/dbraw/zinc/54/76/63/220547663.db2.gz RUPOWXXXQUSTNY-UHFFFAOYSA-N 0 0 386.429 2.517 50 30 GFEARN C#CCNC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2c1cnn2C(C)C ZINC000022609968 518285316 /nfs/dbraw/zinc/28/53/16/518285316.db2.gz PWTHNCAEXUNMMD-UHFFFAOYSA-N 0 0 376.416 2.813 50 30 GFEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(C(=O)OC)cc1 ZINC000100910229 518340709 /nfs/dbraw/zinc/34/07/09/518340709.db2.gz OFOCVPJHZXVJAC-MRCUWXFGSA-N 0 0 380.425 2.872 50 30 GFEARN C#C[C@](C)(O)[C@H]1C=C2C(C)(C)CCC[C@]2(C)n2c(=O)c3ccccc3c(=O)n21 ZINC000013549282 518357035 /nfs/dbraw/zinc/35/70/35/518357035.db2.gz NZZNTRXWOXNNDD-LEOXJPRUSA-N 0 0 378.472 2.954 50 30 GFEARN C=C(C)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1 ZINC000012051120 518606428 /nfs/dbraw/zinc/60/64/28/518606428.db2.gz ZPBRYLPZBICZCR-OAQYLSRUSA-N 0 0 377.488 2.736 50 30 GFEARN C=C(C)Cn1c(=O)c2c(nc3n(CCc4ccccc4)c(C)c(C)n32)n(C)c1=O ZINC000012373986 518637276 /nfs/dbraw/zinc/63/72/76/518637276.db2.gz ZPHVLLUAUVIUFS-UHFFFAOYSA-N 0 0 391.475 2.585 50 30 GFEARN C=CCN1C(=O)c2ccc(C(=O)OCc3cn4cccc(C)c4n3)cc2C1=O ZINC000016281240 518850733 /nfs/dbraw/zinc/85/07/33/518850733.db2.gz XTNAXPLJELWEFW-UHFFFAOYSA-N 0 0 375.384 2.782 50 30 GFEARN C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C)c3)cc2C1=O ZINC000005569618 518851644 /nfs/dbraw/zinc/85/16/44/518851644.db2.gz SYOHAPRYABEWQZ-CQSZACIVSA-N 0 0 392.411 2.961 50 30 GFEARN C=CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(N)=O ZINC000001058151 519185334 /nfs/dbraw/zinc/18/53/34/519185334.db2.gz MMXOLSHETOEGHO-UHFFFAOYSA-N 0 0 389.868 2.822 50 30 GFEARN C=CCn1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nnc1-c1ccc(F)cc1 ZINC000003457760 519202382 /nfs/dbraw/zinc/20/23/82/519202382.db2.gz GBUWUTLWMZOSRF-ZIAGYGMSSA-N 0 0 390.484 2.998 50 30 GFEARN C=CCn1c(SCC(=O)NC(=O)NCC)nnc1-c1ccc(Cl)cc1 ZINC000003535028 519204763 /nfs/dbraw/zinc/20/47/63/519204763.db2.gz WOQKGFZFFKTBIU-UHFFFAOYSA-N 0 0 379.873 2.722 50 30 GFEARN C=CCn1c2ccccc2n(CCC(=O)N[C@H](C)c2ccccc2)c(=O)c1=O ZINC000033272440 519266196 /nfs/dbraw/zinc/26/61/96/519266196.db2.gz KXZCNEFVVBZVPG-MRXNPFEDSA-N 0 0 377.444 2.617 50 30 GFEARN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C#N)N4C=Cc5ccccc5[C@H]4[C@H]3C2=O)cc1 ZINC000020461075 519759030 /nfs/dbraw/zinc/75/90/30/519759030.db2.gz JDGYWSRGMRECGK-ANULTFPQSA-N 0 0 399.406 2.651 50 30 GFEARN CCCCCCCNC(=O)COCC(=O)N1CCN(c2ccccc2F)CC1 ZINC000098045588 520053652 /nfs/dbraw/zinc/05/36/52/520053652.db2.gz ZRNJBHOHLHWFAU-UHFFFAOYSA-N 0 0 393.503 2.578 50 30 GFEARN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000102879797 520772664 /nfs/dbraw/zinc/77/26/64/520772664.db2.gz IZMLMXQJUZBXDT-LFVOPCPISA-N 0 0 397.427 2.859 50 30 GFEARN CCNC(=O)COc1ccc(/C=C\C(=O)c2ccc3c(c2)OCO3)cc1OC ZINC000033476721 521738417 /nfs/dbraw/zinc/73/84/17/521738417.db2.gz SQLJYZQGKIUFHL-DAXSKMNVSA-N 0 0 383.400 2.835 50 30 GFEARN CN(C)c1nc(N=NCc2ccc([N+](=O)[O-])cc2)nc(NCc2ccccc2)n1 ZINC000004199593 522331465 /nfs/dbraw/zinc/33/14/65/522331465.db2.gz UONGFPAZVXPFLR-FYJGNVAPSA-N 0 0 392.423 2.904 50 30 GFEARN CN=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000018102416 523672123 /nfs/dbraw/zinc/67/21/23/523672123.db2.gz RALZOJTYNVGMPE-MRXNPFEDSA-N 0 0 397.456 2.745 50 30 GFEARN COc1ccccc1N1CCN(/N=C\c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000032576840 524543923 /nfs/dbraw/zinc/54/39/23/524543923.db2.gz SLAKSMJWYKBNOQ-JCMHNJIXSA-N 0 0 385.464 2.877 50 30 GFEARN Cc1cccnc1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O ZINC000006164576 525477315 /nfs/dbraw/zinc/47/73/15/525477315.db2.gz YVJPDTMBBLHFJA-UHFFFAOYSA-N 0 0 393.472 2.553 50 30 GFEARN Cc1c(Cl)cccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000016741187 525758415 /nfs/dbraw/zinc/75/84/15/525758415.db2.gz FTQDIJABYFONSF-IAOFPLEJSA-N 0 0 386.926 2.906 50 30 GFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccccc1 ZINC000102804726 526951483 /nfs/dbraw/zinc/95/14/83/526951483.db2.gz MJJDQJSDCTVEEK-WOOAAIBNSA-N 0 0 388.427 2.790 50 30 GFEARN O=C1c2ccccc2C(=NS(=O)(=O)c2ccccc2)C=C1Sc1nc[nH]n1 ZINC000013140257 527127444 /nfs/dbraw/zinc/12/74/44/527127444.db2.gz ZXKPLPGAAWNYEJ-PXLXIMEGSA-N 0 0 396.453 2.855 50 30 GFEARN O=[N+]([O-])c1ccccc1C=CC=NN1C(=S)NNC1=C1N=NC2=C1CCC2 ZINC000019827546 527396122 /nfs/dbraw/zinc/39/61/22/527396122.db2.gz VAJNMIOESWPILC-SRFURKKRSA-N 0 0 381.421 2.901 50 30 GFEARN Cc1cc(OCC(=O)ONC(=N)c2ccncc2)cc(C)c1Br ZINC000004845455 551094904 /nfs/dbraw/zinc/09/49/04/551094904.db2.gz CUNBCBIDYZIZHZ-UHFFFAOYSA-N 0 0 378.226 2.703 50 30 GFEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)C1CCCCC1 ZINC000005306110 551097243 /nfs/dbraw/zinc/09/72/43/551097243.db2.gz UBPZZMZOYKGYFP-LHANULRTSA-N 0 0 378.519 2.868 50 30 GFEARN C=CCOc1c(Br)cc(/C=C2\NC(=S)NC2=O)cc1OCC ZINC000006432647 551099279 /nfs/dbraw/zinc/09/92/79/551099279.db2.gz ZTFMCJMDWQFQEP-XFFZJAGNSA-N 0 0 383.267 2.758 50 30 GFEARN NC1=C(Nc2ccc(I)cc2)C(=O)c2ccccc2C1=O ZINC000018176825 551113220 /nfs/dbraw/zinc/11/32/20/551113220.db2.gz DSZXKGOBIBMRME-UHFFFAOYSA-N 0 0 390.180 2.953 50 30 GFEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(F)cc2)NC[C@@H]2CCCO2)c1 ZINC000046131268 570211947 /nfs/dbraw/zinc/21/19/47/570211947.db2.gz FJNRIQGSOAVNPT-SFHVURJKSA-N 0 0 399.422 2.989 50 30 GFEARN Cc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(F)c2)c1 ZINC000046134749 570213034 /nfs/dbraw/zinc/21/30/34/570213034.db2.gz MHIOWKFYFLWRJT-UHFFFAOYSA-N 0 0 384.455 2.664 50 30 GFEARN N#Cc1ccc(N2CCC(C(=O)Nc3nnc(-c4ccco4)s3)CC2)nc1 ZINC000048285857 570231605 /nfs/dbraw/zinc/23/16/05/570231605.db2.gz ZDLQPYXUBRARQN-UHFFFAOYSA-N 0 0 380.433 2.920 50 30 GFEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccccc2C)cc1 ZINC000048366912 570246342 /nfs/dbraw/zinc/24/63/42/570246342.db2.gz VUFWSFPHBAQSMU-HXUWFJFHSA-N 0 0 382.485 2.884 50 30 GFEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(OC)cc3)nn2c1=O ZINC000016732808 570249759 /nfs/dbraw/zinc/24/97/59/570249759.db2.gz OWFWVBHFXHHSJT-AQTBWJFISA-N 0 0 391.452 2.939 50 30 GFEARN CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccccc1OC ZINC000001160927 570251682 /nfs/dbraw/zinc/25/16/82/570251682.db2.gz YLUWDJKAWNZJQS-FOKLQQMPSA-N 0 0 395.419 2.585 50 30 GFEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001457728 570263838 /nfs/dbraw/zinc/26/38/38/570263838.db2.gz BHTJZQCDBZLFOU-HXUWFJFHSA-N 0 0 396.487 2.855 50 30 GFEARN COC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@@H]2c1ccc(O)c(O)c1 ZINC000049551618 570270235 /nfs/dbraw/zinc/27/02/35/570270235.db2.gz NZGGTUCJRMGVBY-KRWDZBQOSA-N 0 0 383.404 2.739 50 30 GFEARN C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)[C@@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O ZINC000257359344 570273755 /nfs/dbraw/zinc/27/37/55/570273755.db2.gz ZRZNJUXESFHSIO-AVPDXJBYSA-N 0 0 378.509 2.885 50 30 GFEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1cccc(F)c1 ZINC000024679403 570279059 /nfs/dbraw/zinc/27/90/59/570279059.db2.gz OQEYPJAGXYQZGL-UHFFFAOYSA-N 0 0 385.443 2.582 50 30 GFEARN OCCC#Cc1ccc(CN2CCN(Cc3ccccc3F)[C@@H](CCO)C2)cc1 ZINC000020600204 570283752 /nfs/dbraw/zinc/28/37/52/570283752.db2.gz ODKXDQBWEVHJEP-QHCPKHFHSA-N 0 0 396.506 2.628 50 30 GFEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)C1CC1)C(F)(F)F ZINC000002869077 570313443 /nfs/dbraw/zinc/31/34/43/570313443.db2.gz ZJKRZRZFTFJMMV-GOSISDBHSA-N 0 0 380.366 2.719 50 30 GFEARN COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)ccc1C#N)CC2 ZINC000005659069 570318275 /nfs/dbraw/zinc/31/82/75/570318275.db2.gz OKLVLGNWXOFYSJ-UHFFFAOYSA-N 0 0 383.473 2.956 50 30 GFEARN CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)NC1(C#N)CCCC1 ZINC000008151902 570360128 /nfs/dbraw/zinc/36/01/28/570360128.db2.gz KGACZRICTBTLBN-UHFFFAOYSA-N 0 0 382.386 2.528 50 30 GFEARN C=CCNc1nc(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cs1 ZINC000010135265 570372333 /nfs/dbraw/zinc/37/23/33/570372333.db2.gz VSERWNIUEGXWOT-LLVKDONJSA-N 0 0 391.449 2.901 50 30 GFEARN CCOC(=O)Cc1csc(NC(=O)CCc2c(C)nn(CCC#N)c2C)n1 ZINC000024050804 570377942 /nfs/dbraw/zinc/37/79/42/570377942.db2.gz NDDQYEQWSBRHGR-UHFFFAOYSA-N 0 0 389.481 2.547 50 30 GFEARN C#CCN(C[C@H]1CCCO1)C(=O)N[C@H]1CCN(c2cc(Cl)ccc2OC)C1 ZINC000229550603 570378110 /nfs/dbraw/zinc/37/81/10/570378110.db2.gz MTAWASSWNSACBN-DLBZAZTESA-N 0 0 391.899 2.751 50 30 GFEARN Cc1cc(C)cc(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)c1 ZINC000004987759 570389332 /nfs/dbraw/zinc/38/93/32/570389332.db2.gz NRYZNZJNSSVZPZ-UHFFFAOYSA-N 0 0 386.458 2.910 50 30 GFEARN CN(C(=O)c1ccc(-n2ncc(C#N)c2N)cc1)[C@@H](CCO)c1ccccc1 ZINC000089310223 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C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)N[C@H](C)CC)c1C ZINC000064813845 570552388 /nfs/dbraw/zinc/55/23/88/570552388.db2.gz CDVYOHIKHHFLRG-OAHLLOKOSA-N 0 0 393.491 2.818 50 30 GFEARN COc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCC#N ZINC000004524654 570631772 /nfs/dbraw/zinc/63/17/72/570631772.db2.gz UUCVKABHDLAKPA-KUSDTNGLSA-N 0 0 386.448 2.849 50 30 GFEARN CC(=O)c1ccc(N2CCN(C(=O)COc3cccc(C#N)c3)CC2)c(F)c1 ZINC000025049803 570706932 /nfs/dbraw/zinc/70/69/32/570706932.db2.gz IPLNSALKSXDVKQ-UHFFFAOYSA-N 0 0 381.407 2.628 50 30 GFEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000000959824 570739589 /nfs/dbraw/zinc/73/95/89/570739589.db2.gz VDJWXMHOALKWJW-ZDUSSCGKSA-N 0 0 384.417 2.965 50 30 GFEARN CN(CC(=O)Nc1ccccc1C#N)S(=O)(=O)c1ccc2ccccc2c1 ZINC000001125241 570754799 /nfs/dbraw/zinc/75/47/99/570754799.db2.gz ICOSLWMSOPWRHG-UHFFFAOYSA-N 0 0 379.441 2.971 50 30 GFEARN Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1 ZINC000100901373 570779811 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377.404 2.560 50 30 GFEARN C=CCN1C(=O)C(=CNc2ccc(C)c([N+](=O)[O-])c2)C(=O)N(CCCC)C1=O ZINC000103840069 570889430 /nfs/dbraw/zinc/88/94/30/570889430.db2.gz AZNLOHATDNZPJC-QINSGFPZSA-N 0 0 386.408 2.976 50 30 GFEARN COCCN=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1ccc(C)nc1)C2 ZINC000097138505 570898699 /nfs/dbraw/zinc/89/86/99/570898699.db2.gz SXNHXKRYTXJMKM-JOCHJYFZSA-N 0 0 393.491 2.947 50 30 GFEARN C#CCN(Cc1ccc(F)cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000083812538 570966751 /nfs/dbraw/zinc/96/67/51/570966751.db2.gz WHVCGSVSSGVJMZ-LNLFQRSKSA-N 0 0 389.496 2.513 50 30 GFEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCSCC3)nc2c1=O ZINC000072410454 570971573 /nfs/dbraw/zinc/97/15/73/570971573.db2.gz QMNDEZSFBRERBP-UHFFFAOYSA-N 0 0 398.488 2.748 50 30 GFEARN Cc1ncsc1-c1nc(CN2CCN(c3cccc(F)c3C#N)CC2)no1 ZINC000084066550 570993429 /nfs/dbraw/zinc/99/34/29/570993429.db2.gz DPIUVISBIQDLKJ-UHFFFAOYSA-N 0 0 384.440 2.835 50 30 GFEARN C=CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC1=S 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GFEARN C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000026267850 204840343 /nfs/dbraw/zinc/84/03/43/204840343.db2.gz QSAVTKHDQVGELB-CQSZACIVSA-N 0 0 393.472 2.805 50 30 GFEARN CCN(Cc1ccc2c(c1)OCO2)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000039978553 205044936 /nfs/dbraw/zinc/04/49/36/205044936.db2.gz ICHFPCMOFXIPGZ-UHFFFAOYSA-N 0 0 381.432 2.573 50 30 GFEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(=O)c2cccs2)CC1 ZINC000065532801 205238071 /nfs/dbraw/zinc/23/80/71/205238071.db2.gz ILHZIOQRVHFLSI-UHFFFAOYSA-N 0 0 394.456 2.910 50 30 GFEARN CN(C)c1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)o2)nc1C#N ZINC000071288551 205280581 /nfs/dbraw/zinc/28/05/81/205280581.db2.gz BSZLBCQZBYACDQ-UHFFFAOYSA-N 0 0 386.433 2.693 50 30 GFEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NC2CCCCC2)c1=N ZINC000100627533 205680719 /nfs/dbraw/zinc/68/07/19/205680719.db2.gz SLAMONBSAAHLEI-UHFFFAOYSA-N 0 0 391.475 2.686 50 30 GFEARN C=CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000002993036 206034441 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C=CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccccc2C)c1=O ZINC000034694334 519158010 /nfs/dbraw/zinc/15/80/10/519158010.db2.gz NWGVXHGOFAGOAK-UHFFFAOYSA-N 0 0 397.438 2.763 50 30 GFEARN CC(C)Oc1ccccc1/C=C1\SC(N2CCN(CCC#N)CC2)=NC1=O ZINC000016786984 519783868 /nfs/dbraw/zinc/78/38/68/519783868.db2.gz MXBMCSYNYZTOSR-JXAWBTAJSA-N 0 0 384.505 2.975 50 30 GFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000020028925 520502009 /nfs/dbraw/zinc/50/20/09/520502009.db2.gz WIWVEAVQFAAUJS-WQFPPAFTSA-N 0 0 387.432 2.764 50 30 GFEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1cc(C)ccc1NC2=O ZINC000085425670 520530518 /nfs/dbraw/zinc/53/05/18/520530518.db2.gz KLEGJJPYJVYBAM-QFIPXVFZSA-N 0 0 396.443 2.592 50 30 GFEARN Fc1cnc(N=NCc2cccc(Br)c2)nc1N1CCOCC1 ZINC000031862367 534536370 /nfs/dbraw/zinc/53/63/70/534536370.db2.gz SUVRZTWWGDWPKJ-OCKHKDLRSA-N 0 0 380.221 2.661 50 30 GFEARN CCOc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)cc1 ZINC000017079262 521191455 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GFEARN N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2C(F)(F)F)c1=O ZINC000016741728 207077488 /nfs/dbraw/zinc/07/74/88/207077488.db2.gz CGEOOTPRGAWUGD-UHFFFAOYSA-N 0 0 382.301 2.889 50 30 GFEARN COc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccccc2)cc1 ZINC000018084330 207092380 /nfs/dbraw/zinc/09/23/80/207092380.db2.gz KOEPGAAWKSBMJZ-WXVFVKJXSA-N 0 0 383.473 2.745 50 30 GFEARN N#Cc1c2c(sc1NC(=O)CN1CCN(c3ccccn3)CC1)CCCC2 ZINC000020027105 207174289 /nfs/dbraw/zinc/17/42/89/207174289.db2.gz IBSLWHFMWXQMAI-UHFFFAOYSA-N 0 0 381.505 2.654 50 30 GFEARN COc1ccc(/C=C/c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1OC ZINC000020513250 207199160 /nfs/dbraw/zinc/19/91/60/207199160.db2.gz INKLEEQYEVEBDB-FNORWQNLSA-N 0 0 398.463 2.868 50 30 GFEARN Cc1nn(-c2ccccc2)c(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1C#N ZINC000027363133 207323449 /nfs/dbraw/zinc/32/34/49/207323449.db2.gz YYVOUUVSHYFJTG-UHFFFAOYSA-N 0 0 399.410 2.543 50 30 GFEARN N#Cc1cccc(/C=C/C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)c1 ZINC000027616369 207328258 /nfs/dbraw/zinc/32/82/58/207328258.db2.gz KHHLIPDBHIHDCV-RUDMXATFSA-N 0 0 378.451 2.649 50 30 GFEARN N#Cc1c(F)cccc1NCCNC(=O)CCc1nnc(-c2ccsc2)o1 ZINC000048277036 207692371 /nfs/dbraw/zinc/69/23/71/207692371.db2.gz YTKQUNAJYSUSMH-UHFFFAOYSA-N 0 0 385.424 2.970 50 30 GFEARN N#Cc1c(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)sc2c1CCC2 ZINC000057994018 207758902 /nfs/dbraw/zinc/75/89/02/207758902.db2.gz HGVDECJDUBXSML-NSHDSACASA-N 0 0 395.440 2.829 50 30 GFEARN N#Cc1ccc(N2CCC(C(=O)Oc3ccc4c(c3)CCC(=O)N4)CC2)nc1 ZINC000042887530 132414621 /nfs/dbraw/zinc/41/46/21/132414621.db2.gz AOPNHTFIGQTCBF-UHFFFAOYSA-N 0 0 376.416 2.660 50 30 GFEARN COc1ccccc1CCC(=O)N1CC(=O)N(c2ccc(C#N)cc2)C[C@@H]1C ZINC000082160479 136174310 /nfs/dbraw/zinc/17/43/10/136174310.db2.gz ZROGUQINNHHOAP-INIZCTEOSA-N 0 0 377.444 2.763 50 30 GFEARN C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 ZINC000055255844 518764478 /nfs/dbraw/zinc/76/44/78/518764478.db2.gz MUSRNUCEWQQHMX-QGZVFWFLSA-N 0 0 395.425 2.597 50 30 GFEARN C=CCN(Cc1ccc(OC)cc1)C(=O)Cn1nc(C)c2ccccc2c1=O ZINC000055891391 518781867 /nfs/dbraw/zinc/78/18/67/518781867.db2.gz FTIZFHTZCLQUSY-UHFFFAOYSA-N 0 0 377.444 2.928 50 30 GFEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2C1=O ZINC000003525631 518851519 /nfs/dbraw/zinc/85/15/19/518851519.db2.gz QINIPJAYCURUBM-UHFFFAOYSA-N 0 0 398.802 2.918 50 30 GFEARN C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2)CC1=O ZINC000033320892 518872701 /nfs/dbraw/zinc/87/27/01/518872701.db2.gz PTJMHMSUDBINNV-QZTJIDSGSA-N 0 0 391.471 2.978 50 30 GFEARN C=CCNC(=O)COc1ccccc1-c1noc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000033325185 518896319 /nfs/dbraw/zinc/89/63/19/518896319.db2.gz LYEFTOQIHNSXIV-UHFFFAOYSA-N 0 0 380.360 2.993 50 30 GFEARN C=CCNC(=O)N1CC[C@]2(C1)CCCN(Cc1cc(OC)ccc1F)C2=O ZINC000012385752 518905286 /nfs/dbraw/zinc/90/52/86/518905286.db2.gz RCUSILDOALFMDB-FQEVSTJZSA-N 0 0 375.444 2.544 50 30 GFEARN C=CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(F)cc2F)c1 ZINC000036398087 518957735 /nfs/dbraw/zinc/95/77/35/518957735.db2.gz AVHYSMMBPAHVIR-UHFFFAOYSA-N 0 0 380.416 2.701 50 30 GFEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1cccnc1 ZINC000009304409 519226966 /nfs/dbraw/zinc/22/69/66/519226966.db2.gz KYGWQQYXZNJOOH-UHFFFAOYSA-N 0 0 399.505 2.986 50 30 GFEARN C=CCn1ccc(-c2cccc(-c3cncc(C(=O)N4CCN(C)CC4)n3)c2)n1 ZINC000019811976 519283321 /nfs/dbraw/zinc/28/33/21/519283321.db2.gz DCDUZPFVKQDNBZ-UHFFFAOYSA-N 0 0 388.475 2.581 50 30 GFEARN CC(C)(O)C#Cc1ccc(CN2CCN(Cc3ccccc3)[C@H](CCO)C2)s1 ZINC000036385679 519330584 /nfs/dbraw/zinc/33/05/84/519330584.db2.gz AYNGNJFNQIPUBU-HXUWFJFHSA-N 0 0 398.572 2.939 50 30 GFEARN CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(OCC#N)cc1 ZINC000023228603 519821313 /nfs/dbraw/zinc/82/13/13/519821313.db2.gz TXGHDMAKPQDOSA-INIZCTEOSA-N 0 0 393.490 2.592 50 30 GFEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102555420 519839309 /nfs/dbraw/zinc/83/93/09/519839309.db2.gz OXKTXUIJNROBES-LFVOPCPISA-N 0 0 399.443 2.834 50 30 GFEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000011999692 519861617 /nfs/dbraw/zinc/86/16/17/519861617.db2.gz DNJIMNZSQYXKMB-AYGAQVIVSA-N 0 0 386.926 2.737 50 30 GFEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1cccc(C)c1 ZINC000004422751 521992307 /nfs/dbraw/zinc/99/23/07/521992307.db2.gz WYOINAGOVQGAGJ-SRZZPIQSSA-N 0 0 379.420 2.815 50 30 GFEARN CN(CCC#N)C(=O)COc1c(Br)cccc1Br ZINC000037138433 522669682 /nfs/dbraw/zinc/66/96/82/522669682.db2.gz IQFNLCPUGROCMQ-UHFFFAOYSA-N 0 0 376.048 2.962 50 30 GFEARN COc1ccc(F)cc1C(=O)[C@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000012715868 524302914 /nfs/dbraw/zinc/30/29/14/524302914.db2.gz NPMLPUXENPPNSI-ZDUSSCGKSA-N 0 0 389.423 2.908 50 30 GFEARN COc1ccccc1/C=N/N=c1/sc(C(C)=O)nn1-c1ccccc1[N+](=O)[O-] ZINC000013408006 524323761 /nfs/dbraw/zinc/32/37/61/524323761.db2.gz FODDWMJTZBJPJM-DSTXHIGZSA-N 0 0 397.416 2.988 50 30 GFEARN Cc1cccc(OS(=O)(=O)[N-]C(=O)OC[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)c1 ZINC000013140361 524769703 /nfs/dbraw/zinc/76/97/03/524769703.db2.gz RNTSHHDUKIWVND-RDJZCZTQSA-N 0 0 382.482 2.814 50 30 GFEARN Cc1cc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3Cl)C2=O)no1 ZINC000013574863 525051380 /nfs/dbraw/zinc/05/13/80/525051380.db2.gz DZZDXBZPJGNIRY-LBPRGKRZSA-N 0 0 389.824 2.951 50 30 GFEARN Oc1ccc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)cc1O ZINC000005596015 526339228 /nfs/dbraw/zinc/33/92/28/526339228.db2.gz RMGDRNOREZQPFH-VXLYETTFSA-N 0 0 378.417 2.917 50 30 GFEARN O=C(OCC#CCOC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000004402192 526415745 /nfs/dbraw/zinc/41/57/45/526415745.db2.gz ATQBLDVRTSDZAH-UHFFFAOYSA-N 0 0 384.300 2.520 50 30 GFEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000003283978 526443543 /nfs/dbraw/zinc/44/35/43/526443543.db2.gz AIUVZUSJFRCOKC-UHFFFAOYSA-N 0 0 396.790 2.859 50 30 GFEARN N=C(NOC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc(Br)c1 ZINC000004810293 526808166 /nfs/dbraw/zinc/80/81/66/526808166.db2.gz ISDAHXPQTKZKAB-UHFFFAOYSA-N 0 0 378.182 2.764 50 30 GFEARN O=C(Cc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035355177 527204358 /nfs/dbraw/zinc/20/43/58/527204358.db2.gz UXJRLLBNDAXYMP-UHFFFAOYSA-N 0 0 396.472 2.820 50 30 GFEARN O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1nc[nH]n1 ZINC000067240329 527465466 /nfs/dbraw/zinc/46/54/66/527465466.db2.gz LRTOYEPSQGIMFV-UHFFFAOYSA-N 0 0 392.444 2.943 50 30 GFEARN O=C(/C=C\c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000034846937 527657319 /nfs/dbraw/zinc/65/73/19/527657319.db2.gz OYOVDKVRDBBMQQ-WTKPLQERSA-N 0 0 375.421 2.743 50 30 GFEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000005249749 551097227 /nfs/dbraw/zinc/09/72/27/551097227.db2.gz ZEOBFFXQIMWBPS-AUHJOAGFSA-N 0 0 379.290 2.615 50 30 GFEARN CSc1ncc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)n1 ZINC000011573226 551107158 /nfs/dbraw/zinc/10/71/58/551107158.db2.gz HPOMBBDGZJSESM-VIFPVBQESA-N 0 0 376.825 2.908 50 30 GFEARN NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(Br)cc1 ZINC000040286055 551134460 /nfs/dbraw/zinc/13/44/60/551134460.db2.gz JUOGBBLXYSTOFS-HNNXBMFYSA-N 0 0 387.237 2.767 50 30 GFEARN CCN(CCC#N)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000225462267 553058956 /nfs/dbraw/zinc/05/89/56/553058956.db2.gz BZDSRTWNQHEFKG-UHFFFAOYSA-N 0 0 383.901 2.503 50 30 GFEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2 ZINC000046132041 570212234 /nfs/dbraw/zinc/21/22/34/570212234.db2.gz PPICEZCRQOKQJB-INIZCTEOSA-N 0 0 385.395 2.931 50 30 GFEARN C=CCNC(=O)[C@H](C)OC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000015816672 570248834 /nfs/dbraw/zinc/24/88/34/570248834.db2.gz VQZAYVWKDIMVKN-KBPBESRZSA-N 0 0 375.425 2.679 50 30 GFEARN Cc1ccc(-c2ccc3nn(CC(=O)Nc4ccc(C#N)cc4)c(=O)n3n2)cc1C ZINC000049399277 570263410 /nfs/dbraw/zinc/26/34/10/570263410.db2.gz NMXLMYJKEJDBEV-UHFFFAOYSA-N 0 0 398.426 2.685 50 30 GFEARN COc1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)ccc1C ZINC000012861255 570268069 /nfs/dbraw/zinc/26/80/69/570268069.db2.gz XBJQOIBBAHAFJN-UHFFFAOYSA-N 0 0 387.461 2.727 50 30 GFEARN CCCOc1ccc(OC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)cc1 ZINC000012905721 570289845 /nfs/dbraw/zinc/28/98/45/570289845.db2.gz XIWAJSNQPQXQTQ-UHFFFAOYSA-N 0 0 388.445 2.573 50 30 GFEARN N#Cc1ccccc1-c1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000012920526 570294190 /nfs/dbraw/zinc/29/41/90/570294190.db2.gz PYFMCOVSEUNZDA-UHFFFAOYSA-N 0 0 391.452 2.803 50 30 GFEARN CS(=O)(=O)Nc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1 ZINC000024508364 570302450 /nfs/dbraw/zinc/30/24/50/570302450.db2.gz CHQYDFCVTXWVDY-UHFFFAOYSA-N 0 0 396.390 2.858 50 30 GFEARN CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)C1CC1)C(F)(F)F ZINC000002869076 570313470 /nfs/dbraw/zinc/31/34/70/570313470.db2.gz ZJKRZRZFTFJMMV-SFHVURJKSA-N 0 0 380.366 2.719 50 30 GFEARN Cc1cc(C)c(C(=O)C2=C(O)C(=O)OC23C(=O)c2ccccc2C3=O)c(C)c1 ZINC000004009804 570354262 /nfs/dbraw/zinc/35/42/62/570354262.db2.gz BUFNBBYKZXPHBI-UHFFFAOYSA-N 0 0 376.364 2.981 50 30 GFEARN C=CCn1c(C)c(C)n2c3c(nc12)n(C)c(=O)n(CCCc1ccccc1)c3=O ZINC000004912429 570364691 /nfs/dbraw/zinc/36/46/91/570364691.db2.gz DWIQWKYGBGOEEM-UHFFFAOYSA-N 0 0 391.475 2.585 50 30 GFEARN CCc1ccc(S(=O)(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)s1 ZINC000090607658 570383869 /nfs/dbraw/zinc/38/38/69/570383869.db2.gz YCONWGJJOBPAJP-UHFFFAOYSA-N 0 0 377.491 2.809 50 30 GFEARN C=CCSc1nnc(NC(=O)CSc2nnnn2-c2ccccc2)s1 ZINC000002870638 570390900 /nfs/dbraw/zinc/39/09/00/570390900.db2.gz AZCVVZNJGQOZLU-UHFFFAOYSA-N 0 0 391.507 2.523 50 30 GFEARN CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccccc2F)c2ccccc21 ZINC000001889192 570438834 /nfs/dbraw/zinc/43/88/34/570438834.db2.gz PVKCBNMGGFVFTG-ZCXUNETKSA-N 0 0 380.375 2.879 50 30 GFEARN CCOC(=O)C1=C(COc2cccc(C#N)c2)NC(=O)N[C@@H]1c1ccccc1 ZINC000006463340 570441351 /nfs/dbraw/zinc/44/13/51/570441351.db2.gz WRLYZJLEHDQNAA-LJQANCHMSA-N 0 0 377.400 2.808 50 30 GFEARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)C2(C#N)CCCCC2)C1=O ZINC000016623959 570454900 /nfs/dbraw/zinc/45/49/00/570454900.db2.gz GPLGGPZXJOJXAV-OAQYLSRUSA-N 0 0 382.464 2.529 50 30 GFEARN C#Cc1cccc(NC(=S)N2CCCN(C(=O)COc3ccccc3)CC2)c1 ZINC000072282636 570472254 /nfs/dbraw/zinc/47/22/54/570472254.db2.gz IIZQZQUVGXMPON-UHFFFAOYSA-N 0 0 393.512 2.978 50 30 GFEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000006781111 570492870 /nfs/dbraw/zinc/49/28/70/570492870.db2.gz ZMBVUKSQMSSVLV-GOSISDBHSA-N 0 0 382.391 2.540 50 30 GFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006786362 570493220 /nfs/dbraw/zinc/49/32/20/570493220.db2.gz NIIFOGSNGDGZHJ-KRWDZBQOSA-N 0 0 382.372 2.820 50 30 GFEARN CCOC(=O)C1=C(COc2ccc(C#N)cc2)NC(=O)N[C@H]1c1ccccc1 ZINC000005183575 570496482 /nfs/dbraw/zinc/49/64/82/570496482.db2.gz ZDKZRITWRXAOHU-IBGZPJMESA-N 0 0 377.400 2.808 50 30 GFEARN C[C@@H](NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1ccc2c(c1)OCO2 ZINC000008683733 570537166 /nfs/dbraw/zinc/53/71/66/570537166.db2.gz KKCQOKAFZPVXAL-SNVBAGLBSA-N 0 0 379.463 2.522 50 30 GFEARN O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CC(=O)NC(Nc2ccc(F)cc2)=N1 ZINC000009088571 570548343 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CCOc1ccccc1NC(=NC(=O)c1ccccc1)NCCN1CCOCC1 ZINC000046133549 570212164 /nfs/dbraw/zinc/21/21/64/570212164.db2.gz JSPJGHYSODAJKC-UHFFFAOYSA-N 0 0 396.491 2.615 50 30 GFEARN Cc1ccc(NC(=NC(=O)c2cccc(F)c2)NCCN2CCOCC2)cc1C ZINC000046133816 570212254 /nfs/dbraw/zinc/21/22/54/570212254.db2.gz QNMDTIWNEXEUSG-UHFFFAOYSA-N 0 0 398.482 2.973 50 30 GFEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCCn1nnnc1CN1CCC(C)CC1 ZINC000015072832 570246465 /nfs/dbraw/zinc/24/64/65/570246465.db2.gz OHSYQCCOEXGJSK-RTBURBONSA-N 0 0 386.544 2.807 50 30 GFEARN C[C@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccccc1Cl ZINC000012916156 570293032 /nfs/dbraw/zinc/29/30/32/570293032.db2.gz LMLFPJNDOLLVKU-CQSZACIVSA-N 0 0 376.888 2.941 50 30 GFEARN CN(C)c1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br ZINC000002979709 570321904 /nfs/dbraw/zinc/32/19/04/570321904.db2.gz TVZVFFUTNYNMED-GZTJUZNOSA-N 0 0 382.283 2.828 50 30 GFEARN N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)C2)c1 ZINC000575612773 570337630 /nfs/dbraw/zinc/33/76/30/570337630.db2.gz 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CCc1ccccc1N1/C(=N/C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000011907242 570446442 /nfs/dbraw/zinc/44/64/42/570446442.db2.gz NOIKEVKTQBQWIS-IEAPLQLESA-N 0 0 380.535 2.897 50 30 GFEARN COc1cc(OC)cc(C2=N/C(=C/c3ccc(OCC#N)c(OC)c3)C(=O)O2)c1 ZINC000089423925 570452496 /nfs/dbraw/zinc/45/24/96/570452496.db2.gz UUOBAXDWYPWWNP-CAOOACKPSA-N 0 0 394.383 2.959 50 30 GFEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(CCOc2ccccc2)CC1 ZINC000022816618 570551612 /nfs/dbraw/zinc/55/16/12/570551612.db2.gz OLBGXVIRWOBCCI-SFHVURJKSA-N 0 0 378.476 2.582 50 30 GFEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1Cl ZINC000009243238 570553659 /nfs/dbraw/zinc/55/36/59/570553659.db2.gz IGKSIUXOBMUPGV-INIZCTEOSA-N 0 0 391.807 2.520 50 30 GFEARN CN(C)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2CC[NH+](C)C)cc1 ZINC000005445219 570595390 /nfs/dbraw/zinc/59/53/90/570595390.db2.gz GHKMZIAQPKHCCK-NHFXJNLRSA-N 0 0 393.487 2.736 50 30 GFEARN CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@](CO)(CCOc3ccccc3)C2)O1 ZINC000012477139 570673754 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C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCC(F)(F)F)nc2)c1 ZINC000047194874 570947514 /nfs/dbraw/zinc/94/75/14/570947514.db2.gz HWMXPXYDBAEQCC-UHFFFAOYSA-N 0 0 391.349 2.715 50 30 GFEARN O=C(N=C1NCCS1)[C@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 ZINC000052929653 570957289 /nfs/dbraw/zinc/95/72/89/570957289.db2.gz LKLXLJPRBLVWDT-HNNXBMFYSA-N 0 0 377.469 2.830 50 30 GFEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccccc1C ZINC000004749825 570961593 /nfs/dbraw/zinc/96/15/93/570961593.db2.gz XRTXIHUICXXDDE-SRZZPIQSSA-N 0 0 379.420 2.815 50 30 GFEARN CN(N=Cc1cccnc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252620698 571026804 /nfs/dbraw/zinc/02/68/04/571026804.db2.gz MKBDYZDLDAOBGO-UHFFFAOYSA-N 0 0 380.500 2.718 50 30 GFEARN Cc1c(Cl)cccc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000011907236 654499142 /nfs/dbraw/zinc/49/91/42/654499142.db2.gz FTQDIJABYFONSF-AYGAQVIVSA-N 0 0 386.926 2.906 50 30 GFEARN CCOCCNC(=O)c1cn(CCC#N)nc1-c1cccc(Br)c1 ZINC000888093158 663177753 /nfs/dbraw/zinc/17/77/53/663177753.db2.gz 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CN1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)CC1 ZINC000005319772 204125225 /nfs/dbraw/zinc/12/52/25/204125225.db2.gz QMICYSYVMUDFMM-CPNJWEJPSA-N 0 0 384.396 2.701 50 30 GFEARN COc1ccc(C[C@H]2S/C(=N\N=C\c3ccc(N(C)C)cc3)NC2=O)cc1 ZINC000005737698 204148654 /nfs/dbraw/zinc/14/86/54/204148654.db2.gz NRLCGMQRZJDWDC-KOMLCTQHSA-N 0 0 382.489 2.925 50 30 GFEARN O=[N+]([O-])c1cc(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)ccc1Cl ZINC000005456223 204132744 /nfs/dbraw/zinc/13/27/44/204132744.db2.gz ULBQWJDSPXAZLV-REZTVBANSA-N 0 0 389.828 2.889 50 30 GFEARN CCOc1ccccc1-n1nnnc1SCC(=O)Nc1sccc1C#N ZINC000006439919 204178502 /nfs/dbraw/zinc/17/85/02/204178502.db2.gz YPZGZTWBVABHBA-UHFFFAOYSA-N 0 0 386.462 2.725 50 30 GFEARN CCOC(=O)CN1C(=S)N=C(Nc2ccccc2)[C@@]12CCOC(C)(C)C2 ZINC000006733549 204197513 /nfs/dbraw/zinc/19/75/13/204197513.db2.gz WDVRNZBGITVUMQ-IBGZPJMESA-N 0 0 375.494 2.798 50 30 GFEARN Cc1nn(CC(=O)N[C@H](c2cccs2)c2ccc(F)cc2)c(=O)c(C#N)c1C ZINC000007385513 204240275 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ZINC000096163520 570217444 /nfs/dbraw/zinc/21/74/44/570217444.db2.gz KKZWSGDEUNGBIP-ZDUSSCGKSA-N 0 0 376.844 2.580 50 30 GFEARN C=CCNc1nnc(S[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)s1 ZINC000100118796 570278660 /nfs/dbraw/zinc/27/86/60/570278660.db2.gz KGDCOZYEWALLSS-LBPRGKRZSA-N 0 0 376.463 2.569 50 30 GFEARN COc1ccccc1N1CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000005481338 570282964 /nfs/dbraw/zinc/28/29/64/570282964.db2.gz QQFGBYYOZVZAGU-UHFFFAOYSA-N 0 0 378.472 2.780 50 30 GFEARN C[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc(C#N)cc1 ZINC000012904363 570289519 /nfs/dbraw/zinc/28/95/19/570289519.db2.gz QCBBRVYYVHGBND-CQSZACIVSA-N 0 0 385.464 2.713 50 30 GFEARN N#Cc1cccc(S(=O)(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)c1 ZINC000014207795 570296667 /nfs/dbraw/zinc/29/66/67/570296667.db2.gz YINJFUSEDYLHNL-UHFFFAOYSA-N 0 0 384.461 2.533 50 30 GFEARN COc1cc(C#N)cc(Cl)c1OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000024042654 570343322 /nfs/dbraw/zinc/34/33/22/570343322.db2.gz YPUUAGJSBIRRJH-STQMWFEESA-N 0 0 390.823 2.691 50 30 GFEARN COc1ccc(CCN(C)Cc2nc3ccccc3c(=O)n2CC#N)cc1OC ZINC000023762471 570371992 /nfs/dbraw/zinc/37/19/92/570371992.db2.gz UXNZTUJXDRLGHP-UHFFFAOYSA-N 0 0 392.459 2.612 50 30 GFEARN C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2cc(C)ccc2C)n(C)c1=O ZINC000005251800 570528984 /nfs/dbraw/zinc/52/89/84/570528984.db2.gz MOBICVLLAYBHAD-UHFFFAOYSA-N 0 0 391.475 2.948 50 30 GFEARN CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC ZINC000005375015 570569386 /nfs/dbraw/zinc/56/93/86/570569386.db2.gz LBCVGWANJQIAMH-XACUDEJRSA-N 0 0 396.534 2.733 50 30 GFEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O ZINC000005409056 570586368 /nfs/dbraw/zinc/58/63/68/570586368.db2.gz MFKOQFHTRXFXQD-ORAYPTAESA-N 0 0 397.427 2.668 50 30 GFEARN C=CCN(CC=C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000002621305 570591091 /nfs/dbraw/zinc/59/10/91/570591091.db2.gz HCHPLEIRAZYFKA-UHFFFAOYSA-N 0 0 389.455 2.683 50 30 GFEARN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1ccc([N+](=O)[O-])cc1 ZINC000001860172 570636660 /nfs/dbraw/zinc/63/66/60/570636660.db2.gz YSLSNZUQZUCKFG-UHFFFAOYSA-N 0 0 396.384 2.992 50 30 GFEARN C=C1[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005631151 570677337 /nfs/dbraw/zinc/67/73/37/570677337.db2.gz DBLSWDOECFKOLS-HOTGVXAUSA-N 0 0 382.332 2.882 50 30 GFEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2cccc(C)c2C)n(C)c1=O ZINC000004370342 570711601 /nfs/dbraw/zinc/71/16/01/570711601.db2.gz PLKZLLVBJZKZTQ-UHFFFAOYSA-N 0 0 377.448 2.640 50 30 GFEARN Cc1ccc(OCCN(C)C(=O)CCc2c(C)nc3c(C#N)cnn3c2C)cc1 ZINC000025078158 570722232 /nfs/dbraw/zinc/72/22/32/570722232.db2.gz GCEGIUCCNOHIRQ-UHFFFAOYSA-N 0 0 391.475 2.996 50 30 GFEARN CCOC(=O)C1=C(C)N[C@](Nc2nc3ccccc3s2)(C(F)(F)F)C1=O ZINC000100999825 570785630 /nfs/dbraw/zinc/78/56/30/570785630.db2.gz AOZZGOHITMSTFR-OAHLLOKOSA-N 0 0 385.367 2.976 50 30 GFEARN Cc1ccc(S(=O)(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 ZINC000031584408 570817002 /nfs/dbraw/zinc/81/70/02/570817002.db2.gz HBFPNFSAEUBJQW-UHFFFAOYSA-N 0 0 395.488 2.546 50 30 GFEARN C=CCN(CC=C)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1OC ZINC000016607389 570888931 /nfs/dbraw/zinc/88/89/31/570888931.db2.gz LBTRIFHCXAAMCZ-UHFFFAOYSA-N 0 0 378.494 2.684 50 30 GFEARN CCN(CC(=O)Nc1ccc(OC)cc1)[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000015351423 570899521 /nfs/dbraw/zinc/89/95/21/570899521.db2.gz OXRRAHVDHVOGHA-HNNXBMFYSA-N 0 0 380.448 2.854 50 30 GFEARN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C#N)N4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)cc1 ZINC000015999153 570910833 /nfs/dbraw/zinc/91/08/33/570910833.db2.gz JDGYWSRGMRECGK-IVAOSVALSA-N 0 0 399.406 2.651 50 30 GFEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(O)cc2)cc1 ZINC000016737062 570932277 /nfs/dbraw/zinc/93/22/77/570932277.db2.gz FCLUXSOELQJKJD-IBGZPJMESA-N 0 0 395.411 2.528 50 30 GFEARN C=CCN(Cc1ccccc1F)C(=O)c1ccc2c(c1)[nH]c(=O)n(CC)c2=O ZINC000058014499 570983626 /nfs/dbraw/zinc/98/36/26/570983626.db2.gz UHSOALDTIKOGQQ-UHFFFAOYSA-N 0 0 381.407 2.677 50 30 GFEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2cccc(OC)c2)N2NN=NC2=N1 ZINC000001417458 570994336 /nfs/dbraw/zinc/99/43/36/570994336.db2.gz MINCTYVMNZSGII-KRWDZBQOSA-N 0 0 391.387 2.603 50 30 GFEARN CC(=O)N1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]Cc2ccc(C)cc2)CC1 ZINC000046021983 571012500 /nfs/dbraw/zinc/01/25/00/571012500.db2.gz YWCIKROKPVBVII-UHFFFAOYSA-N 0 0 394.475 2.635 50 30 GFEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)OC2CCCCC2)CC1 ZINC000015577259 571022237 /nfs/dbraw/zinc/02/22/37/571022237.db2.gz BGIVUFWXPDTXMP-UHFFFAOYSA-N 0 0 376.478 2.835 50 30 GFEARN C=CCN1C=C(OC(=O)c2ccccc2OC(C)=O)c2ccccc2S1(=O)=O ZINC000015669475 571040027 /nfs/dbraw/zinc/04/00/27/571040027.db2.gz MTISGBLWFWMROA-UHFFFAOYSA-N 0 0 399.424 2.958 50 30 GFEARN Cc1cc(C)c(C#N)c(SC[C@@H](O)CS(=O)(=O)Cc2ccccc2)n1 ZINC000001127101 654435506 /nfs/dbraw/zinc/43/55/06/654435506.db2.gz QDRQBIVHYKDDIV-MRXNPFEDSA-N 0 0 376.503 2.638 50 30 GFEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)Nc1cccc(OC)c1 ZINC000014136350 203776993 /nfs/dbraw/zinc/77/69/93/203776993.db2.gz ADBBFWSUYDLXSP-QFIPXVFZSA-N 0 0 391.427 2.799 50 30 GFEARN C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O ZINC000002619025 203950927 /nfs/dbraw/zinc/95/09/27/203950927.db2.gz KKRFVEIPUJPUJZ-LJQANCHMSA-N 0 0 382.807 2.617 50 30 GFEARN Cc1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004291644 204036932 /nfs/dbraw/zinc/03/69/32/204036932.db2.gz AIVBVMGIVNNQDF-INIZCTEOSA-N 0 0 379.460 2.593 50 30 GFEARN N#Cc1cc(I)c(C#N)c(I)c1 ZINC000004342984 204039392 /nfs/dbraw/zinc/03/93/92/204039392.db2.gz VVPPNNLXVNVENU-UHFFFAOYSA-N 0 0 379.926 2.639 50 30 GFEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c(OC)c1 ZINC000003472141 204009293 /nfs/dbraw/zinc/00/92/93/204009293.db2.gz RHWKWYJLLYVZAR-LICLKQGHSA-N 0 0 399.266 2.779 50 30 GFEARN Oc1ccc(Cl)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004477997 204046975 /nfs/dbraw/zinc/04/69/75/204046975.db2.gz IIYCJICZIDGCOM-UDWIEESQSA-N 0 0 387.875 2.877 50 30 GFEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnnn1-c1ccccc1 ZINC000005652137 204144857 /nfs/dbraw/zinc/14/48/57/204144857.db2.gz RMSBMXACZCJCJH-UHFFFAOYSA-N 0 0 386.462 2.647 50 30 GFEARN C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O ZINC000006789452 204205358 /nfs/dbraw/zinc/20/53/58/204205358.db2.gz WOLQJYIOWKRZKG-LJQANCHMSA-N 0 0 382.807 2.617 50 30 GFEARN N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2Br)c1=O ZINC000006809416 204210516 /nfs/dbraw/zinc/21/05/16/204210516.db2.gz ICJJEZNFDGJDAN-UHFFFAOYSA-N 0 0 393.200 2.633 50 30 GFEARN O=C(C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(Cl)cc1)Nc1ccccc1 ZINC000007715066 204247829 /nfs/dbraw/zinc/24/78/29/204247829.db2.gz LEHAWVHCWXBGFX-MRXNPFEDSA-N 0 0 395.846 2.825 50 30 GFEARN Cc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3sccc3C#N)CC2=O)cc1 ZINC000007837800 204252765 /nfs/dbraw/zinc/25/27/65/204252765.db2.gz BTQONGMBTRCIOS-ZFWWWQNUSA-N 0 0 397.456 2.852 50 30 GFEARN N#Cc1ccsc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000008071863 204260185 /nfs/dbraw/zinc/26/01/85/204260185.db2.gz LQHPISPDEFNDDA-CQSZACIVSA-N 0 0 379.438 2.551 50 30 GFEARN N#Cc1ccccc1CSCCNC(=O)CCN1C(=O)COc2ccccc21 ZINC000008350422 204273476 /nfs/dbraw/zinc/27/34/76/204273476.db2.gz HBAGDRMNCOVJMN-UHFFFAOYSA-N 0 0 395.484 2.723 50 30 GFEARN Cc1cc(OCc2nc(C#N)c(N[C@H]3CCS(=O)(=O)C3)o2)ccc1Cl ZINC000009341889 204308281 /nfs/dbraw/zinc/30/82/81/204308281.db2.gz KWTFIZHBQHPELL-NSHDSACASA-N 0 0 381.841 2.686 50 30 GFEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(Cl)nc(Cl)c1 ZINC000009476833 204312371 /nfs/dbraw/zinc/31/23/71/204312371.db2.gz SWEUGLXNWHOYOS-UHFFFAOYSA-N 0 0 395.158 2.964 50 30 GFEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnnn2C(C)C)c1C#N ZINC000009834426 204324593 /nfs/dbraw/zinc/32/45/93/204324593.db2.gz LENQQDYPDVPHIW-UHFFFAOYSA-N 0 0 399.480 2.916 50 30 GFEARN N#Cc1cccc(C(=O)N2CCN(C3=NN=C(c4ccccc4)CS3)CC2)c1 ZINC000036709918 204325250 /nfs/dbraw/zinc/32/52/50/204325250.db2.gz OBCGVERMTJLVEJ-UHFFFAOYSA-N 0 0 389.484 2.823 50 30 GFEARN Cc1ccc(C)c(N2C(=O)N(Cc3ccc(C#N)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009940978 204328072 /nfs/dbraw/zinc/32/80/72/204328072.db2.gz RQKQCTCVVWVWQP-WOJBJXKFSA-N 0 0 395.484 2.783 50 30 GFEARN C[C@H](C(=O)Nc1ccccc1C#N)N1CCC(C(=O)NCc2ccccc2)CC1 ZINC000010226219 204332014 /nfs/dbraw/zinc/33/20/14/204332014.db2.gz DHZJROPDASTYPB-QGZVFWFLSA-N 0 0 390.487 2.914 50 30 GFEARN CC(C)C[C@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000011679037 204350785 /nfs/dbraw/zinc/35/07/85/204350785.db2.gz XQXPVCZBXFMWQW-GBESFXJTSA-N 0 0 380.444 2.967 50 30 GFEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCOc1cccc(Cl)c1 ZINC000040113552 205054715 /nfs/dbraw/zinc/05/47/15/205054715.db2.gz IDYCAYKFEPOWOC-UHFFFAOYSA-N 0 0 397.866 2.999 50 30 GFEARN CC(C)c1nnc2c(=O)n(CC(=O)Nc3ccc(C#N)cc3)c3ccccc3n21 ZINC000057522531 205159597 /nfs/dbraw/zinc/15/95/97/205159597.db2.gz GBHYVBKPIYLRHO-UHFFFAOYSA-N 0 0 386.415 2.678 50 30 GFEARN N#Cc1cccc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1 ZINC000057449814 205156666 /nfs/dbraw/zinc/15/66/66/205156666.db2.gz PEPIUTJLQHTCDQ-UHFFFAOYSA-N 0 0 382.851 2.608 50 30 GFEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C#N)c1scc(C)n12 ZINC000057991709 205161338 /nfs/dbraw/zinc/16/13/38/205161338.db2.gz JTDCQYKIGFXCRO-UHFFFAOYSA-N 0 0 375.475 2.725 50 30 GFEARN CON(C)S(=O)(=O)c1cc(C(=O)N(C)c2cccc(C#N)c2)ccc1Cl ZINC000058004167 205163502 /nfs/dbraw/zinc/16/35/02/205163502.db2.gz HYAOKISYSYWLET-UHFFFAOYSA-N 0 0 393.852 2.670 50 30 GFEARN CC[C@@H](C(=O)Nc1cccc(C#N)c1)n1ncc(-c2ccc(OC)cc2)nc1=O ZINC000064813385 205195934 /nfs/dbraw/zinc/19/59/34/205195934.db2.gz SYZGELYVBOMVFE-IBGZPJMESA-N 0 0 389.415 2.775 50 30 GFEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)o1 ZINC000071288569 205281248 /nfs/dbraw/zinc/28/12/48/205281248.db2.gz XTEXFWAXAZLZAG-UHFFFAOYSA-N 0 0 386.433 2.711 50 30 GFEARN Cc1nc(-c2ccc(C)c(NC(=O)c3ccc(-n4ncc(C#N)c4N)cc3)c2)n[nH]1 ZINC000079013627 205378844 /nfs/dbraw/zinc/37/88/44/205378844.db2.gz XVNFKFJGUSZGQT-UHFFFAOYSA-N 0 0 398.430 2.980 50 30 GFEARN C=CCn1c(C)c(C)n2c3c(nc12)n(C)c(=O)n(Cc1cc(C)ccc1C)c3=O ZINC000004912416 205757578 /nfs/dbraw/zinc/75/75/78/205757578.db2.gz RWLGGTFSICCYPO-UHFFFAOYSA-N 0 0 391.475 2.617 50 30 GFEARN COc1ccc(-c2cc(N3CC[C@@H](NC(=O)c4ccc(C#N)cc4)C3)n[nH]2)cc1 ZINC000169759555 205836293 /nfs/dbraw/zinc/83/62/93/205836293.db2.gz QFNMDKDLNLZLDK-GOSISDBHSA-N 0 0 387.443 2.966 50 30 GFEARN CSc1ccc([C@@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000096103267 206116085 /nfs/dbraw/zinc/11/60/85/206116085.db2.gz GICGSDCSEUKBKL-INIZCTEOSA-N 0 0 389.864 2.722 50 30 GFEARN CO[C@@](C)(CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1ccccc1F ZINC000096123636 206119511 /nfs/dbraw/zinc/11/95/11/206119511.db2.gz DRDWUYWPTGHBPN-IBGZPJMESA-N 0 0 389.814 2.967 50 30 GFEARN Cc1cc(C)c(C#N)c(N2CCC(c3nnc(CN4CCCC4)n3C)CC2)n1 ZINC000077385792 136172037 /nfs/dbraw/zinc/17/20/37/136172037.db2.gz NLQILHFDCGOLNK-UHFFFAOYSA-N 0 0 379.512 2.678 50 30 GFEARN C#CCN(CC=C)Cc1cnc(S(=O)(=O)CC2CCCCC2)n1CCOC ZINC000019836076 518258853 /nfs/dbraw/zinc/25/88/53/518258853.db2.gz MVAGDWNFTWTTHB-UHFFFAOYSA-N 0 0 393.553 2.505 50 30 GFEARN C/C(=N\NC(=N)S[C@H]1CC(=O)N(Cc2ccccc2)C1=O)c1ccccc1 ZINC000100031322 518461196 /nfs/dbraw/zinc/46/11/96/518461196.db2.gz WATAOFVFGUUQBU-NIZGNDASSA-N 0 0 380.473 2.996 50 30 GFEARN C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(CN2CCOCC2)c1=O ZINC000014951680 518652842 /nfs/dbraw/zinc/65/28/42/518652842.db2.gz FVOVOGWHRAQLRA-UHFFFAOYSA-N 0 0 378.856 2.603 50 30 GFEARN C=CCC1(CC=C)CCCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1cccnc1 ZINC000055358608 518689396 /nfs/dbraw/zinc/68/93/96/518689396.db2.gz BFSYRYBJZBEDLL-FQEVSTJZSA-N 0 0 396.535 2.676 50 30 GFEARN C=CCN1C(=O)[C@H]2[C@H](C(=O)C(C)(C)C)N3c4ccc(C)cc4C=C[C@H]3[C@H]2C1=O ZINC000013692911 518847697 /nfs/dbraw/zinc/84/76/97/518847697.db2.gz RHWMBKBNIDDQJU-WJFTUGDTSA-N 0 0 378.472 2.981 50 30 GFEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(F)ccc3C)cc2C1=O ZINC000003508340 518850857 /nfs/dbraw/zinc/85/08/57/518850857.db2.gz LRXYZRUIEIMBCT-UHFFFAOYSA-N 0 0 396.374 2.712 50 30 GFEARN C=CCNC(=S)N/N=C/c1ccc(OC(=O)c2cccs2)c(OC)c1 ZINC000002968941 518948016 /nfs/dbraw/zinc/94/80/16/518948016.db2.gz SIFXSIQCGMWAEY-YBFXNURJSA-N 0 0 375.475 2.960 50 30 GFEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1 ZINC000102556845 519010928 /nfs/dbraw/zinc/01/09/28/519010928.db2.gz AQDBAHKXYMQJQQ-WOOAAIBNSA-N 0 0 394.427 2.715 50 30 GFEARN C=CCOc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1OC ZINC000027443053 519027741 /nfs/dbraw/zinc/02/77/41/519027741.db2.gz IHKRJQRYUZJKJI-UHFFFAOYSA-N 0 0 387.407 2.915 50 30 GFEARN C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2sc(C)c(C)c2c1=O ZINC000002860713 519208271 /nfs/dbraw/zinc/20/82/71/519208271.db2.gz LMTXSTBCTCOVSP-CYBMUJFWSA-N 0 0 393.534 2.648 50 30 GFEARN CC(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)C(C)C)cc32)CC1 ZINC000036357788 519591040 /nfs/dbraw/zinc/59/10/40/519591040.db2.gz LYOLNKNRTODCLC-GOSISDBHSA-N 0 0 386.452 2.702 50 30 GFEARN CC(C)Oc1ccc(/C=C2/SC(N3CCN(CCC#N)CC3)=NC2=O)cc1 ZINC000020025945 519778247 /nfs/dbraw/zinc/77/82/47/519778247.db2.gz WPJGRKSSXAJGPY-NBVRZTHBSA-N 0 0 384.505 2.975 50 30 GFEARN CCCCCCCCCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C ZINC000002259028 520030637 /nfs/dbraw/zinc/03/06/37/520030637.db2.gz LGIQWPPLVCHUKO-ZDUSSCGKSA-N 0 0 382.530 2.647 50 30 GFEARN CCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21 ZINC000033353020 520034039 /nfs/dbraw/zinc/03/40/39/520034039.db2.gz JEVKXMSVCSDQAB-CWIFOLKKSA-N 0 0 385.501 2.860 50 30 GFEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 ZINC000035877240 520503197 /nfs/dbraw/zinc/50/31/97/520503197.db2.gz WIWVEAVQFAAUJS-TZOQJCELSA-N 0 0 387.432 2.764 50 30 GFEARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])n1 ZINC000016753760 520547335 /nfs/dbraw/zinc/54/73/35/520547335.db2.gz BCZYJLYNKXDTQD-UHFFFAOYSA-N 0 0 384.801 2.858 50 30 GFEARN O=C(OCC#CCOC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000001811412 534552967 /nfs/dbraw/zinc/55/29/67/534552967.db2.gz GHZUHDZSYQZUSM-UHFFFAOYSA-N 0 0 384.300 2.520 50 30 GFEARN CCOc1ccc([C@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000013152830 521269841 /nfs/dbraw/zinc/26/98/41/521269841.db2.gz OPQIHNDAVVWIBE-HNNXBMFYSA-N 0 0 386.411 2.916 50 30 GFEARN CCOC(=O)c1nnn(N=Cc2ccc(F)cc2)c1OCC(=O)c1ccccc1 ZINC000033304498 521606132 /nfs/dbraw/zinc/60/61/32/521606132.db2.gz NLUMJGKALXDCQQ-UUYOSTAYSA-N 0 0 396.378 2.738 50 30 GFEARN CCc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101463001 521851227 /nfs/dbraw/zinc/85/12/27/521851227.db2.gz NOIKEVKTQBQWIS-RGEMVIMISA-N 0 0 380.535 2.897 50 30 GFEARN CN(C)c1nc(N=NCc2ccc3c(c2)OCO3)nc(Nc2ccc(F)cc2)n1 ZINC000005319429 522328239 /nfs/dbraw/zinc/32/82/39/522328239.db2.gz JUXMPZSQBZRVST-UFFVCSGVSA-N 0 0 395.398 2.995 50 30 GFEARN CN(CCC#N)[C@@H](C(=O)NC1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000034853456 522673780 /nfs/dbraw/zinc/67/37/80/522673780.db2.gz NRROHMTZDLAMNC-GOSISDBHSA-N 0 0 388.424 2.659 50 30 GFEARN CN(CCN(C)/N=C/c1cccc([N+](=O)[O-])c1)/N=C/c1cccc([N+](=O)[O-])c1 ZINC000002898120 522808994 /nfs/dbraw/zinc/80/89/94/522808994.db2.gz KMGCJVDNQAELMB-IWGRKNQJSA-N 0 0 384.396 2.735 50 30 GFEARN COc1ccc(CCNC2=C(C(C)=O)C(=O)O[C@H]2c2ccccc2)cc1OC ZINC000103550530 523973687 /nfs/dbraw/zinc/97/36/87/523973687.db2.gz LAYRDYRVVBYKLA-NRFANRHFSA-N 0 0 381.428 2.977 50 30 GFEARN COc1ccc(CON=C(Nc2ccc(C)cc2)c2nonc2N)cc1[N+](=O)[O-] ZINC000013591065 524109588 /nfs/dbraw/zinc/10/95/88/524109588.db2.gz VRBJSPFSYIHUBT-UHFFFAOYSA-N 0 0 398.379 2.868 50 30 GFEARN COc1ccccc1N(CCC#N)C(=O)CSc1nc2nc(C)cc(C)n2n1 ZINC000003357569 524529868 /nfs/dbraw/zinc/52/98/68/524529868.db2.gz AGIOCMRGZPVSDA-UHFFFAOYSA-N 0 0 396.476 2.789 50 30 GFEARN COc1ccc([C@H]2c3c(=N)n(CCO)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000101096988 525438433 /nfs/dbraw/zinc/43/84/33/525438433.db2.gz AFKLKDYFVSQQJJ-QGZVFWFLSA-N 0 0 395.459 2.531 50 30 GFEARN Cc1ccc(S(=O)(=O)/N=C2\C=C(C)C(=O)C(ON=C3C=CC(=O)C=C3)=C2)cc1 ZINC000100753368 525484044 /nfs/dbraw/zinc/48/40/44/525484044.db2.gz CIUWVLOLEJLWBT-CJLVFECKSA-N 0 0 396.424 2.605 50 30 GFEARN N#CN=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000113480898 526428711 /nfs/dbraw/zinc/42/87/11/526428711.db2.gz LYRQDTRYWQEBHV-OAHLLOKOSA-N 0 0 395.400 2.909 50 30 GFEARN N#CCOc1ccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)cc1 ZINC000025919232 526474915 /nfs/dbraw/zinc/47/49/15/526474915.db2.gz FTKSBWOIJWFVHB-UHFFFAOYSA-N 0 0 386.458 2.530 50 30 GFEARN N#CCn1c(CN2CCO[C@@H](c3ccc(F)cc3)C2)nc2ccccc2c1=O ZINC000023186608 526487260 /nfs/dbraw/zinc/48/72/60/526487260.db2.gz NDOCKAVKZUSVRH-LJQANCHMSA-N 0 0 378.407 2.633 50 30 GFEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1 ZINC000102528997 526951089 /nfs/dbraw/zinc/95/10/89/526951089.db2.gz JBFAFONVOREOOZ-HVESIFNPSA-N 0 0 394.456 2.852 50 30 GFEARN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000018068308 527274647 /nfs/dbraw/zinc/27/46/47/527274647.db2.gz IMCDAPJHEONLPF-LGCYAQKOSA-N 0 0 386.498 2.531 50 30 GFEARN O=c1[nH]c2ccccc2c(=O)n1N=Cc1c2c(ccc1O)oc1c2CCCC1 ZINC000013551309 527445271 /nfs/dbraw/zinc/44/52/71/527445271.db2.gz ARJZBUAUVZFYQP-SSDVNMTOSA-N 0 0 375.384 2.903 50 30 GFEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(N2CCC(C)CC2)n1C1CC1 ZINC000011985474 528852333 /nfs/dbraw/zinc/85/23/33/528852333.db2.gz HQPMVYFKEVZVPI-LJQANCHMSA-N 0 0 390.557 2.996 50 30 GFEARN O=C(O/N=C1/C(=O)Nc2ccccc21)c1ccccc1I ZINC000005517167 551097637 /nfs/dbraw/zinc/09/76/37/551097637.db2.gz LEYFGMFVJABHRV-UHFFFAOYSA-N 0 0 392.152 2.804 50 30 GFEARN COc1ccccc1NC(=O)Cc1noc(COc2ccc(C#N)cc2OC)n1 ZINC000013986448 570225432 /nfs/dbraw/zinc/22/54/32/570225432.db2.gz MKWRELYVUZCDJI-UHFFFAOYSA-N 0 0 394.387 2.719 50 30 GFEARN C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1cccc(Cl)c1 ZINC000002449516 570253162 /nfs/dbraw/zinc/25/31/62/570253162.db2.gz FYQJFCWAFFHBRU-UHFFFAOYSA-N 0 0 394.884 2.556 50 30 GFEARN CC1=C(C)C[C@@]2(COS(C)(=O)=O)CCCC[C@@]2(COS(C)(=O)=O)C1 ZINC000101138265 570272582 /nfs/dbraw/zinc/27/25/82/570272582.db2.gz QDWBYFIWPFIYFQ-IYBDPMFKSA-N 0 0 380.528 2.616 50 30 GFEARN COC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c(C)c1 ZINC000024919965 570346225 /nfs/dbraw/zinc/34/62/25/570346225.db2.gz HYDXZWXLTFOWOT-UHFFFAOYSA-N 0 0 391.431 2.884 50 30 GFEARN C#CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC ZINC000002829466 570391813 /nfs/dbraw/zinc/39/18/13/570391813.db2.gz BVORHUXXCOUDOF-PILJQMSFSA-N 0 0 389.429 2.695 50 30 GFEARN C#CCN(C[C@H]1CCCO1)C(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1 ZINC000072268187 570433104 /nfs/dbraw/zinc/43/31/04/570433104.db2.gz GIKKQHAKDMFOGX-CQSZACIVSA-N 0 0 393.369 2.932 50 30 GFEARN CNC(=O)c1cc(Br)ccc1NC(=O)COc1ccc(C#N)cc1 ZINC000089391735 570447989 /nfs/dbraw/zinc/44/79/89/570447989.db2.gz SCBVYSLYJBFOCP-UHFFFAOYSA-N 0 0 388.221 2.698 50 30 GFEARN C#CCOc1ccccc1CNC(=O)N[C@H](c1nnc(C)n1C)c1ccccc1 ZINC000072285324 570475207 /nfs/dbraw/zinc/47/52/07/570475207.db2.gz KWBVAWTYMDCLCT-FQEVSTJZSA-N 0 0 389.459 2.724 50 30 GFEARN CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000005246629 570526833 /nfs/dbraw/zinc/52/68/33/570526833.db2.gz KLPAJKPOSGGVFC-SKOAFDGASA-N 0 0 398.525 2.859 50 30 GFEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000005270194 570545862 /nfs/dbraw/zinc/54/58/62/570545862.db2.gz MPKJKGXWOPNOSQ-SKOAFDGASA-N 0 0 398.525 2.511 50 30 GFEARN CCOC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1C ZINC000005326402 570554253 /nfs/dbraw/zinc/55/42/53/570554253.db2.gz XXFYQHOKVMRAFA-ZDUSSCGKSA-N 0 0 383.404 2.864 50 30 GFEARN C=CCN1N=C(C(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc21 ZINC000065183378 570722651 /nfs/dbraw/zinc/72/26/51/570722651.db2.gz HIHKOVTZRSOGEJ-UHFFFAOYSA-N 0 0 381.885 2.692 50 30 GFEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)c4ccccc4C3=O)sc2C1 ZINC000000947408 570734587 /nfs/dbraw/zinc/73/45/87/570734587.db2.gz SBRXBFYWONWJFT-NSHDSACASA-N 0 0 379.441 2.979 50 30 GFEARN COc1ccc(C(=O)N2CCC[C@@H](C(=O)N=C3NCCS3)C2)c2ccccc12 ZINC000052585532 570754284 /nfs/dbraw/zinc/75/42/84/570754284.db2.gz PLWVYVVCEOFMKS-CQSZACIVSA-N 0 0 397.500 2.920 50 30 GFEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1noc(-c2ccsc2)n1 ZINC000025607166 570794050 /nfs/dbraw/zinc/79/40/50/570794050.db2.gz ZWTRWMLEMNPWDF-UHFFFAOYSA-N 0 0 384.417 2.651 50 30 GFEARN C#CCOc1ccc(Br)cc1/C=C1\SC(NC(C)=O)=NC1=O ZINC000004548904 570859839 /nfs/dbraw/zinc/85/98/39/570859839.db2.gz WKHUZBNZQJTVLA-JYRVWZFOSA-N 0 0 379.235 2.568 50 30 GFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccnc2)cc1 ZINC000019153203 570879974 /nfs/dbraw/zinc/87/99/74/570879974.db2.gz CXFKLOWNSOBSCH-IEBWSBKVSA-N 0 0 394.427 2.848 50 30 GFEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C#N)n2C)c1 ZINC000103982086 570892601 /nfs/dbraw/zinc/89/26/01/570892601.db2.gz GPWGDBDTBLGJBQ-LBPRGKRZSA-N 0 0 379.511 2.517 50 30 GFEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)c1 ZINC000019138396 570959021 /nfs/dbraw/zinc/95/90/21/570959021.db2.gz LJCVXXOCXMFGMI-AUUYWEPGSA-N 0 0 381.428 2.963 50 30 GFEARN CCN1C(=O)/C(=C/NN=Cc2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21 ZINC000252607373 571007454 /nfs/dbraw/zinc/00/74/54/571007454.db2.gz HBQIYRJMHHGUIF-GBFBWKDQSA-N 0 0 387.443 2.632 50 30 GFEARN COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2ccccc2)Nc2nn[nH]c21 ZINC000002503893 203947555 /nfs/dbraw/zinc/94/75/55/203947555.db2.gz WXVKFKNNYIHGFT-IRXDYDNUSA-N 0 0 378.363 2.970 50 30 GFEARN C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO ZINC000004212854 204032330 /nfs/dbraw/zinc/03/23/30/204032330.db2.gz VWVSBHGCDBMOOT-IIEHVVJPSA-N 0 0 376.468 2.781 50 30 fda GFEARN CCOC(=O)C1=C(COc2ccccc2C#N)NC(=O)N[C@H]1c1ccccc1 ZINC000004959151 204096079 /nfs/dbraw/zinc/09/60/79/204096079.db2.gz PYDSFRJJMPLHOA-IBGZPJMESA-N 0 0 377.400 2.808 50 30 GFEARN CCc1nnc(N=NCc2cc(Br)ccc2Br)n1N ZINC000004954527 204096431 /nfs/dbraw/zinc/09/64/31/204096431.db2.gz IGPYQTGBBPOKFF-GIDUJCDVSA-N 0 0 388.067 2.525 50 30 GFEARN N#Cc1ccc(OCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 ZINC000005861655 204154412 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Cc1noc(-c2ccc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)n1 ZINC000040050191 205047830 /nfs/dbraw/zinc/04/78/30/205047830.db2.gz LWFZLZZZNVQJLL-UHFFFAOYSA-N 0 0 387.443 2.875 50 30 GFEARN CCc1cc2oc(=O)cc(Cn3cc(C(=O)OC)cc(C#N)c3=O)c2cc1Cl ZINC000042726367 205080860 /nfs/dbraw/zinc/08/08/60/205080860.db2.gz NJUFLWSOWDYASW-UHFFFAOYSA-N 0 0 398.802 2.877 50 30 GFEARN CC[C@@H](C)n1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O ZINC000044840701 205085746 /nfs/dbraw/zinc/08/57/46/205085746.db2.gz XYKKZTOHTXJSGT-CQSZACIVSA-N 0 0 376.416 2.645 50 30 GFEARN N#Cc1ccccc1N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000046034568 205103097 /nfs/dbraw/zinc/10/30/97/205103097.db2.gz IBSJHDUYSHYORP-UHFFFAOYSA-N 0 0 377.416 2.737 50 30 GFEARN CCCc1nnc2c(=O)n(CC(=O)Nc3ccc(C#N)cc3)c3ccccc3n12 ZINC000057522686 205159651 /nfs/dbraw/zinc/15/96/51/205159651.db2.gz ZBYKMVJICXNZFU-UHFFFAOYSA-N 0 0 386.415 2.507 50 30 GFEARN COC(=O)c1cc(C#N)c(=O)n(Cc2cn3cc(Cl)cc(Cl)c3n2)c1 ZINC000058202000 205169202 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VCZSRWZRHNKRFT-UHFFFAOYSA-N 0 0 384.198 2.964 50 30 GFEARN C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@]3(C)C[C@@H](O)[C@@H]2[C@]2(C)C=CC(=O)C=C12 ZINC000257358578 570786178 /nfs/dbraw/zinc/78/61/78/570786178.db2.gz VEYPPXXPHUXOLG-IRWUYFHFSA-N 0 0 376.468 2.781 50 30 GFEARN CN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1C#N ZINC000007304008 570827521 /nfs/dbraw/zinc/82/75/21/570827521.db2.gz NMOGLNJXSJDILF-UHFFFAOYSA-N 0 0 397.378 2.836 50 30 GFEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccccc1 ZINC000104189189 570897043 /nfs/dbraw/zinc/89/70/43/570897043.db2.gz YMYHXLPRNGVXEV-LFVOPCPISA-N 0 0 388.427 2.790 50 30 GFEARN CC(C)CCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000015396027 570933426 /nfs/dbraw/zinc/93/34/26/570933426.db2.gz GIJLORGQAHBGFZ-UHFFFAOYSA-N 0 0 385.489 2.916 50 30 GFEARN C#CCN(CC(=O)Nc1cccc(C(=O)NCC)c1)[C@H]1CCc2ccccc21 ZINC000052845839 570950854 /nfs/dbraw/zinc/95/08/54/570950854.db2.gz RVKXPMMGCXRPLG-NRFANRHFSA-N 0 0 375.472 2.998 50 30 GFEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)NCc1ccccc1F ZINC000012762834 571013246 /nfs/dbraw/zinc/01/32/46/571013246.db2.gz IJRGZLIYMWWNAO-QFIPXVFZSA-N 0 0 393.418 2.607 50 30 GFEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cccc(Cl)c1)CC(=O)N2 ZINC000046074416 571019821 /nfs/dbraw/zinc/01/98/21/571019821.db2.gz PILATRXFEAFGPD-NSHDSACASA-N 0 0 390.852 2.766 50 30 GFEARN CCOc1ccc(SCC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)cc1 ZINC000084809383 571039879 /nfs/dbraw/zinc/03/98/79/571039879.db2.gz ISQCBCDYSFDXEA-OAHLLOKOSA-N 0 0 397.504 2.576 50 30 GFEARN O=C(CC1=C(c2ccccc2)CCC1=O)N1CCCO[C@H](Cn2cccn2)C1 ZINC000426444962 231223266 /nfs/dbraw/zinc/22/32/66/231223266.db2.gz OJWKVPYNVXRSSW-SFHVURJKSA-N 0 0 379.460 2.707 50 30 GFEARN CC(C)(O)C#Cc1ccc(-c2cn([C@@H]3CCCN(C(=O)C4CC4)C3)nn2)s1 ZINC000091254560 209113554 /nfs/dbraw/zinc/11/35/54/209113554.db2.gz KQZURKYGEVCHCA-OAHLLOKOSA-N 0 0 384.505 2.703 50 30 GFEARN C#CC(CC)(CC)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000005617368 206228735 /nfs/dbraw/zinc/22/87/35/206228735.db2.gz VMKMSADWVDUCQM-UHFFFAOYSA-N 0 0 381.453 2.986 50 30 GFEARN C=CC[N+](CC)(CC)CCNC(=O)c1c([O-])c2ccccc2n(CCC)c1=O ZINC000006075978 206229457 /nfs/dbraw/zinc/22/94/57/206229457.db2.gz PPDLELLZXCUEPZ-UHFFFAOYSA-O 0 0 386.516 2.890 50 30 GFEARN C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl ZINC000000638092 206248550 /nfs/dbraw/zinc/24/85/50/206248550.db2.gz HMQFTMSDQJDGNO-UHFFFAOYSA-N 0 0 376.869 2.793 50 30 GFEARN C#Cc1ccc(-c2ccc(OC[C@H](O)CN3C(=O)NC(C)(C)C3=O)cc2)cc1 ZINC000002197799 206249779 /nfs/dbraw/zinc/24/97/79/206249779.db2.gz UWGKXHYHLSWQNQ-GOSISDBHSA-N 0 0 378.428 2.609 50 30 GFEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccncc2)c2cc(Br)ccc21 ZINC000002493120 206250229 /nfs/dbraw/zinc/25/02/29/206250229.db2.gz PKTWRLVTQILNMX-GOSISDBHSA-N 0 0 387.233 2.837 50 30 GFEARN C=CC[C@@]1(O)C(=O)N2C(=C1C(=O)N1CCCCC1)c1ccccc1CC2(C)C ZINC000000713101 206291326 /nfs/dbraw/zinc/29/13/26/206291326.db2.gz OATSXMUZVZVPCE-QHCPKHFHSA-N 0 0 380.488 2.894 50 30 GFEARN COC(=O)c1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000809337 206322807 /nfs/dbraw/zinc/32/28/07/206322807.db2.gz ZVZYCHCIHWJSHI-OAHLLOKOSA-N 0 0 385.416 2.574 50 30 GFEARN COc1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000000872349 206330941 /nfs/dbraw/zinc/33/09/41/206330941.db2.gz KZVIUJCYAOGKPV-BWORXHKJSA-N 0 0 387.436 2.841 50 30 GFEARN CCOC(=O)COc1c(OC)cc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(C)=O ZINC000004196587 206507680 /nfs/dbraw/zinc/50/76/80/206507680.db2.gz BAJCIAHNYFNFMC-INIZCTEOSA-N 0 0 396.827 2.507 50 30 GFEARN COC(=O)[C@@](NC(C)=O)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000004548673 206527245 /nfs/dbraw/zinc/52/72/45/206527245.db2.gz NGFLFOXCGLOCIW-OAHLLOKOSA-N 0 0 389.399 2.868 50 30 GFEARN COc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC1 ZINC000006786559 206677263 /nfs/dbraw/zinc/67/72/63/206677263.db2.gz WHKWAXMBHASDMD-UHFFFAOYSA-N 0 0 385.445 2.604 50 30 GFEARN N#Cc1cccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 ZINC000012896558 206949197 /nfs/dbraw/zinc/94/91/97/206949197.db2.gz HYFLSJVDVJFZGM-UHFFFAOYSA-N 0 0 377.400 2.778 50 30 GFEARN Cc1ccc(N2C[C@@H](C(=O)OCCOc3ccc(C#N)cc3)CC2=O)cc1F ZINC000032903182 207417195 /nfs/dbraw/zinc/41/71/95/207417195.db2.gz HAOJQRHVOPNEEY-INIZCTEOSA-N 0 0 382.391 2.981 50 30 GFEARN C[C@@H](NC(=O)Nc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000032691609 207401699 /nfs/dbraw/zinc/40/16/99/207401699.db2.gz LYQNUJGXYCYTAY-KGLIPLIRSA-N 0 0 380.404 2.639 50 30 GFEARN Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@@]2(CN(C)C(=O)O2)CC1 ZINC000072147186 207981063 /nfs/dbraw/zinc/98/10/63/207981063.db2.gz PHCSMZXGEIBUAR-NRFANRHFSA-N 0 0 380.448 2.655 50 30 GFEARN N#Cc1ccc(N2CCC[C@]3(CCC(=O)N(CCc4ccccn4)C3)C2)nc1 ZINC000077285711 208036923 /nfs/dbraw/zinc/03/69/23/208036923.db2.gz BKYQYAAZJDPDFO-QFIPXVFZSA-N 0 0 375.476 2.800 50 30 GFEARN N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)cc1 ZINC000091617010 208126846 /nfs/dbraw/zinc/12/68/46/208126846.db2.gz BIRUWQZUEUNJEF-UHFFFAOYSA-N 0 0 388.471 2.998 50 30 GFEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nc(N)n[nH]2)c1C#N ZINC000016581100 221366574 /nfs/dbraw/zinc/36/65/74/221366574.db2.gz JGKOGNZBLFVQHF-UHFFFAOYSA-N 0 0 385.428 2.536 50 30 GFEARN COc1ccc(OCCN2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1 ZINC000057693097 136153821 /nfs/dbraw/zinc/15/38/21/136153821.db2.gz CAKHUPRLGORLET-UHFFFAOYSA-N 0 0 382.420 2.676 50 30 GFEARN N#Cc1cc2c(nc1N1CCN(Cc3ccsc3)[C@H](CCO)C1)CCCC2 ZINC000106976650 136197018 /nfs/dbraw/zinc/19/70/18/136197018.db2.gz UVRQRTICBGBFHT-LJQANCHMSA-N 0 0 382.533 2.967 50 30 GFEARN N#Cc1nccnc1N1CCC(CNC(=O)NCc2ccc(Cl)cc2)CC1 ZINC000206608843 136199321 /nfs/dbraw/zinc/19/93/21/136199321.db2.gz PIANUXBDDJPYBC-UHFFFAOYSA-N 0 0 384.871 2.717 50 30 GFEARN COC(=O)c1cnn2c1N=C1CC(C)(C)CC(=O)C1[C@H]2c1ccc(O)c(O)c1 ZINC000049551620 534312297 /nfs/dbraw/zinc/31/22/97/534312297.db2.gz NZGGTUCJRMGVBY-QGZVFWFLSA-N 0 0 383.404 2.739 50 30 GFEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCC=C)n3C)cc1 ZINC000046017796 518328319 /nfs/dbraw/zinc/32/83/19/518328319.db2.gz GWLBSVAFQFGJRO-HNNXBMFYSA-N 0 0 381.457 2.545 50 30 GFEARN C/C=C/Cn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004730517 518547029 /nfs/dbraw/zinc/54/70/29/518547029.db2.gz QBBJLXFCMFSSPU-CMSLZLKTSA-N 0 0 378.436 2.501 50 30 GFEARN C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)C(=O)NC1=S ZINC000015013520 518832359 /nfs/dbraw/zinc/83/23/59/518832359.db2.gz NMJUIMIBTRQWBA-PTNGSMBKSA-N 0 0 396.424 2.546 50 30 GFEARN C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O ZINC000014233000 518833509 /nfs/dbraw/zinc/83/35/09/518833509.db2.gz IJPACMMCOGUKLZ-UHFFFAOYSA-N 0 0 395.440 2.753 50 30 GFEARN C=CCN1C(=O)N/C(=C\c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O ZINC000000664907 518839890 /nfs/dbraw/zinc/83/98/90/518839890.db2.gz FRCMAMACSJVZDO-ATVHPVEESA-N 0 0 395.390 2.922 50 30 GFEARN C=CCNc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1 ZINC000003358132 518965566 /nfs/dbraw/zinc/96/55/66/518965566.db2.gz ZKQLTNBIYXFEAD-UHFFFAOYSA-N 0 0 375.523 2.577 50 30 GFEARN C=CCOc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(C)CC3)C2)c1 ZINC000014957793 519051355 /nfs/dbraw/zinc/05/13/55/519051355.db2.gz XZRJYBJWQRJRIU-IBGZPJMESA-N 0 0 399.535 2.658 50 30 GFEARN C=CCOc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000020652965 519053273 /nfs/dbraw/zinc/05/32/73/519053273.db2.gz VIIBZRZNHCOKNC-UHFFFAOYSA-N 0 0 380.444 2.938 50 30 GFEARN C=CCc1c(C)nc2nc(SCC(=O)NCCc3ccccc3)nn2c1C ZINC000003040478 519122389 /nfs/dbraw/zinc/12/23/89/519122389.db2.gz CKQVTIPPVOUOAK-UHFFFAOYSA-N 0 0 381.505 2.921 50 30 GFEARN C=CCn1c2ccc(Br)cc2s/c1=N\C(=O)C1=COCCO1 ZINC000100874390 519261235 /nfs/dbraw/zinc/26/12/35/519261235.db2.gz ZCSKNVVODGBVOS-ICFOKQHNSA-N 0 0 381.251 2.967 50 30 GFEARN CCCCCCCCCn1c(-n2nc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2C ZINC000100699009 520031423 /nfs/dbraw/zinc/03/14/23/520031423.db2.gz NLAMNJDMCWVVGA-UHFFFAOYSA-N 0 0 386.500 2.976 50 30 GFEARN CCN(CC)C(=O)COc1ccc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1 ZINC000004426099 520490131 /nfs/dbraw/zinc/49/01/31/520490131.db2.gz BQZJRMWRIYXMDF-FQEVSTJZSA-N 0 0 395.463 2.547 50 30 GFEARN CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C#N)cc2)ccc1O ZINC000006547741 520653568 /nfs/dbraw/zinc/65/35/68/520653568.db2.gz FEJXOAICBKCSHW-UHFFFAOYSA-N 0 0 396.399 2.807 50 30 GFEARN CCOc1ccc(C=Nn2c(=O)[nH]c3c4cc(F)ccc4[nH]c3c2=O)cc1OC ZINC000013570412 520855067 /nfs/dbraw/zinc/85/50/67/520855067.db2.gz IGRZSJPIBNMJJJ-LSHDLFTRSA-N 0 0 396.378 2.600 50 30 GFEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100257152 521510477 /nfs/dbraw/zinc/51/04/77/521510477.db2.gz FKHJQMCFOVTEGS-AWEZNQCLSA-N 0 0 384.432 2.581 50 30 GFEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000005045085 523790775 /nfs/dbraw/zinc/79/07/75/523790775.db2.gz KKDALJXJXBPKHC-LJQANCHMSA-N 0 0 397.427 2.934 50 30 GFEARN CC[C@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000002365866 523889461 /nfs/dbraw/zinc/88/94/61/523889461.db2.gz SHVWCJIIJWULQP-HOTGVXAUSA-N 0 0 381.480 2.578 50 30 GFEARN COc1ccc(CC(=O)ONC(=N)c2ccc(Br)cc2)cc1OC ZINC000013154205 523913106 /nfs/dbraw/zinc/91/31/06/523913106.db2.gz BLGCLBLFPCULMZ-UHFFFAOYSA-N 0 0 393.237 2.873 50 30 GFEARN COc1ccc(CN(C)CC(=O)N(C)C2(C#N)CCCCC2)c(OC)c1OC ZINC000014920162 524002221 /nfs/dbraw/zinc/00/22/21/524002221.db2.gz PFIDIZSJTNQWCR-UHFFFAOYSA-N 0 0 389.496 2.829 50 30 GFEARN COc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000100648861 524591368 /nfs/dbraw/zinc/59/13/68/524591368.db2.gz QIZKQRMLLUPJQO-SWLSCSKDSA-N 0 0 380.400 2.764 50 30 GFEARN C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)[C@@H](C#N)C(=O)Nc1ccccn1 ZINC000103613639 525322317 /nfs/dbraw/zinc/32/23/17/525322317.db2.gz TZVFNPIEKVOUGI-RHSMWYFYSA-N 0 0 392.459 2.845 50 30 GFEARN C[C@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)NCC(F)(F)F ZINC000012696160 525920966 /nfs/dbraw/zinc/92/09/66/525920966.db2.gz LWMFBGTXNBUVSR-LBPRGKRZSA-N 0 0 386.374 2.754 50 30 GFEARN Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1cc(Br)ccc1O ZINC000028114246 526320341 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Cc1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000100886566 208383583 /nfs/dbraw/zinc/38/35/83/208383583.db2.gz TYMSGMVPYCGQGL-CMQBPOAVSA-N 0 0 386.498 2.910 50 30 GFEARN C#C[C@](C)(O)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)n2c(=O)c3ccccc3c(=O)n21 ZINC000002469634 208504240 /nfs/dbraw/zinc/50/42/40/208504240.db2.gz NZZNTRXWOXNNDD-TZYHBYERSA-N 0 0 378.472 2.954 50 30 GFEARN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(C)c(Cl)c2)n(C)c1=O ZINC000004940599 208546788 /nfs/dbraw/zinc/54/67/88/208546788.db2.gz QEBWWOHUFPKQRU-UHFFFAOYSA-N 0 0 397.866 2.903 50 30 GFEARN Cn1c(NC[C@H](c2c[nH]c3ccccc32)c2ccccc2)c(C#N)c(=O)n(C)c1=O ZINC000022194492 208834991 /nfs/dbraw/zinc/83/49/91/208834991.db2.gz KRDALHVYTIRVTJ-SFHVURJKSA-N 0 0 399.454 2.681 50 30 GFEARN COc1ccc([C@H]2CC(=O)C=C(NNS(=O)(=O)c3ccc(C)cc3)C2)cc1 ZINC000008755247 533201410 /nfs/dbraw/zinc/20/14/10/533201410.db2.gz GDQWPEOTXRJNRV-MRXNPFEDSA-N 0 0 386.473 2.817 50 30 GFEARN N#Cc1cccnc1OC1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000096102891 209008863 /nfs/dbraw/zinc/00/88/63/209008863.db2.gz PVJFWDXEARFDQW-UHFFFAOYSA-N 0 0 395.843 2.978 50 30 GFEARN COc1cc(/C=C\C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1O ZINC000096792398 533480782 /nfs/dbraw/zinc/48/07/82/533480782.db2.gz WCLKOWUQSFEZBQ-YHYXMXQVSA-N 0 0 391.445 2.556 50 30 GFEARN C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1cccc(-c2ncc[nH]2)c1 ZINC000082092884 136173486 /nfs/dbraw/zinc/17/34/86/136173486.db2.gz DRSZZZWWOQDPFM-HNNXBMFYSA-N 0 0 385.427 2.826 50 30 GFEARN Cc1nc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc(C(F)(F)F)n1 ZINC000169772329 136198462 /nfs/dbraw/zinc/19/84/62/136198462.db2.gz HKUWUJVYEWBUFS-UHFFFAOYSA-N 0 0 375.354 2.638 50 30 GFEARN C#CCN(Cc1ccccc1Cl)C(=O)c1cccc(NS(C)(=O)=O)c1 ZINC000060167110 518261147 /nfs/dbraw/zinc/26/11/47/518261147.db2.gz DABDQGFTLAKONO-UHFFFAOYSA-N 0 0 376.865 2.987 50 30 GFEARN C#CCOc1ccc([C@H]2c3cc4c(cc3NC3=COC(=O)C32)OCO4)cc1OC ZINC000013598758 518326496 /nfs/dbraw/zinc/32/64/96/518326496.db2.gz NWTMUFKOKBAVJV-FQEVSTJZSA-N 0 0 391.379 2.804 50 30 GFEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)[C@@H]1COc2ccccc2O1 ZINC000100910423 518341289 /nfs/dbraw/zinc/34/12/89/518341289.db2.gz QYXVVUUWUANWAN-JHBCHSCWSA-N 0 0 380.425 2.612 50 30 GFEARN C=C(C)COc1ccc(C(=O)N2CCn3nc(C(=O)N4CCCC4)cc3C2)cc1 ZINC000065532394 518613363 /nfs/dbraw/zinc/61/33/63/518613363.db2.gz MNSKCWQKLWJCKC-UHFFFAOYSA-N 0 0 394.475 2.730 50 30 GFEARN C=CCN(CC=C)C(=O)CN1CCN(Cc2ccc(Br)s2)CC1 ZINC000022781819 518763619 /nfs/dbraw/zinc/76/36/19/518763619.db2.gz GLDYVHKYSWUXIU-UHFFFAOYSA-N 0 0 398.370 2.829 50 30 GFEARN C=CCN(Cc1nc(-c2ccc(F)c(OC)c2)oc1C)[C@H]1CCS(=O)(=O)C1 ZINC000019782259 518797964 /nfs/dbraw/zinc/79/79/64/518797964.db2.gz VLPRMYFFKNFATP-HNNXBMFYSA-N 0 0 394.468 2.973 50 30 GFEARN C=CCN1C(C(C)=O)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O ZINC000020894005 518853494 /nfs/dbraw/zinc/85/34/94/518853494.db2.gz YBPIPMAMXIMDPV-UHFFFAOYSA-N 0 0 383.425 2.992 50 30 GFEARN C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2)CC1=O ZINC000033320890 518871216 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GFEARN N#Cc1cccnc1N1CCC(NC(=O)[C@H]2CCOc3ccccc3C2)CC1 ZINC000095525060 136181394 /nfs/dbraw/zinc/18/13/94/136181394.db2.gz GEJCYHQZYUOQID-KRWDZBQOSA-N 0 0 376.460 2.680 50 30 GFEARN COc1cccc(C(=O)NC[C@H]2CCCN(c3ccc(C#N)cn3)C2)c1OC ZINC000095529286 136181739 /nfs/dbraw/zinc/18/17/39/136181739.db2.gz QKITUEKIRAMAJY-MRXNPFEDSA-N 0 0 380.448 2.617 50 30 GFEARN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(C)c(C)c2)n(C)c1=O ZINC000004250783 209082425 /nfs/dbraw/zinc/08/24/25/209082425.db2.gz KMKORUJPYYJSMQ-UHFFFAOYSA-N 0 0 377.448 2.558 50 30 GFEARN C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000058078958 518360647 /nfs/dbraw/zinc/36/06/47/518360647.db2.gz FQJYRYHNAZAVJG-UHFFFAOYSA-N 0 0 397.283 2.916 50 30 GFEARN C=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 ZINC000055343656 518599668 /nfs/dbraw/zinc/59/96/68/518599668.db2.gz XNTJBIULLQALOE-SFHVURJKSA-N 0 0 381.542 2.644 50 30 GFEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(Cl)cc2)n(C)c1=O ZINC000012374115 518637081 /nfs/dbraw/zinc/63/70/81/518637081.db2.gz LDNXEAUGFBKJTC-UHFFFAOYSA-N 0 0 383.839 2.677 50 30 GFEARN C=C(C)Cn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000850234 518639198 /nfs/dbraw/zinc/63/91/98/518639198.db2.gz XHVABIFKYUHWBB-FJSJCOPRSA-N 0 0 378.436 2.501 50 30 GFEARN C=CCN(C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)c1nc2c(s1)CCCC2 ZINC000036832358 518735433 /nfs/dbraw/zinc/73/54/33/518735433.db2.gz YUXMNBVLHJUSRR-UGSOOPFHSA-N 0 0 377.535 2.995 50 30 GFEARN CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CCCC#N)C2(CCCCC2)C1 ZINC000079048720 518810572 /nfs/dbraw/zinc/81/05/72/518810572.db2.gz UELBYVZEBJUAIJ-UHFFFAOYSA-N 0 0 385.530 2.876 50 30 GFEARN C=CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC ZINC000005046233 518898455 /nfs/dbraw/zinc/89/84/55/518898455.db2.gz SAZYISMHSNPVIE-UHFFFAOYSA-N 0 0 381.457 2.789 50 30 GFEARN C=CCOc1ccc(C=Nn2c(=O)[nH]c3c([nH]c4cccc(OC)c43)c2=O)cc1 ZINC000017194763 519016110 /nfs/dbraw/zinc/01/61/10/519016110.db2.gz RMTFYSHYYOVROZ-WSDLNYQXSA-N 0 0 390.399 2.627 50 30 GFEARN C=CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000032059845 519026821 /nfs/dbraw/zinc/02/68/21/519026821.db2.gz KMWPSLFPQXUIEH-UHFFFAOYSA-N 0 0 380.444 2.938 50 30 GFEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)cc1 ZINC000102521481 519040741 /nfs/dbraw/zinc/04/07/41/519040741.db2.gz GHJCLULBEWGMAR-SELCWUDQSA-N 0 0 383.400 2.913 50 30 GFEARN C=CCOc1cccc(C(=O)N2CCC(CCC(=O)N3CCOCC3)CC2)c1 ZINC000012314170 519051892 /nfs/dbraw/zinc/05/18/92/519051892.db2.gz DOGVCEPGYDRZHZ-UHFFFAOYSA-N 0 0 386.492 2.743 50 30 GFEARN C=CCSc1nnc(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)s1 ZINC000006747776 519090920 /nfs/dbraw/zinc/09/09/20/519090920.db2.gz HQIZOSRKVIIKSG-UHFFFAOYSA-N 0 0 385.474 2.923 50 30 GFEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C)cc1 ZINC000100874579 519262243 /nfs/dbraw/zinc/26/22/43/519262243.db2.gz WALBLEIEVPNQMZ-ZZEZOPTASA-N 0 0 387.486 2.586 50 30 GFEARN C=CCn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccccc1OC ZINC000034692998 519285240 /nfs/dbraw/zinc/28/52/40/519285240.db2.gz CMSGWHNJKNMLRG-UHFFFAOYSA-N 0 0 388.427 2.592 50 30 GFEARN CC(C)(O)C#Cc1ccc(-c2nccn2-c2cccc(-n3cnnn3)c2)s1 ZINC000071775844 519330218 /nfs/dbraw/zinc/33/02/18/519330218.db2.gz CVVSVHHGFSANED-UHFFFAOYSA-N 0 0 376.445 2.699 50 30 GFEARN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000101315478 519572015 /nfs/dbraw/zinc/57/20/15/519572015.db2.gz MPKJKGXWOPNOSQ-FTFAEBDGSA-N 0 0 398.525 2.511 50 30 GFEARN CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)cc(Cl)c1OCC(=O)OC ZINC000100224637 520625529 /nfs/dbraw/zinc/62/55/29/520625529.db2.gz IXCDSPGGTBAIIE-UGWNOKQLSA-N 0 0 398.868 2.822 50 30 GFEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000006196241 520884624 /nfs/dbraw/zinc/88/46/24/520884624.db2.gz HKSBLARSXQVMOU-GOSISDBHSA-N 0 0 383.400 2.968 50 30 GFEARN COc1cc(/C=C\C(=O)NC[C@@H]2COc3ccccc3O2)ccc1OCC#N ZINC000096601765 521978512 /nfs/dbraw/zinc/97/85/12/521978512.db2.gz FCPKPIANGPGMOB-DZFYGRHCSA-N 0 0 380.400 2.567 50 30 GFEARN COc1cc(OC)c([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1Br ZINC000098086260 522834814 /nfs/dbraw/zinc/83/48/14/522834814.db2.gz DYSOZHLBZNCBPF-CQSZACIVSA-N 0 0 385.283 2.848 50 30 GFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000104097150 523369448 /nfs/dbraw/zinc/36/94/48/523369448.db2.gz NDXOERLRDZPRDT-GHNGSUTGSA-N 0 0 383.400 2.764 50 30 GFEARN CCc1ccc(CC)c(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)c1 ZINC000002685287 523912385 /nfs/dbraw/zinc/91/23/85/523912385.db2.gz REPMFLKESNYJBF-UHFFFAOYSA-N 0 0 387.457 2.813 50 30 GFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002894183 523968642 /nfs/dbraw/zinc/96/86/42/523968642.db2.gz QFGDGEISRSGLPX-IBGZPJMESA-N 0 0 387.432 2.558 50 30 GFEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000100494888 523968920 /nfs/dbraw/zinc/96/89/20/523968920.db2.gz OKQAJGCEGJXFPL-HXUWFJFHSA-N 0 0 384.476 2.910 50 30 GFEARN Cc1ccc(N(CCC#N)C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1 ZINC000010423048 524897892 /nfs/dbraw/zinc/89/78/92/524897892.db2.gz QWELJXLPTFWGFO-UHFFFAOYSA-N 0 0 380.379 2.898 50 30 GFEARN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)c(Cl)c1 ZINC000001049560 525151761 /nfs/dbraw/zinc/15/17/61/525151761.db2.gz HACKAQUHCQDTHX-UHFFFAOYSA-N 0 0 395.843 2.950 50 30 GFEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009360289 525790593 /nfs/dbraw/zinc/79/05/93/525790593.db2.gz CGBONGOABLERNL-QGZVFWFLSA-N 0 0 387.457 2.644 50 30 GFEARN C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C)CC1 ZINC000019944150 526209427 /nfs/dbraw/zinc/20/94/27/526209427.db2.gz VVVOIIIJGJLWHT-INIZCTEOSA-N 0 0 396.535 2.724 50 30 GFEARN Cc1nnc(N=NCc2ccc(-c3ccc(C)c(Cl)c3[N+](=O)[O-])o2)n1N ZINC000098086403 526352496 /nfs/dbraw/zinc/35/24/96/526352496.db2.gz FDAUWALJIYXAAU-CNHKJKLMSA-N 0 0 375.776 2.876 50 30 GFEARN N#CCCCN1c2ccccc2[C@@](O)(CC(=O)c2ccc3c(c2)OCO3)C1=O ZINC000004724210 526446478 /nfs/dbraw/zinc/44/64/78/526446478.db2.gz RMVVRBHESVRWTA-NRFANRHFSA-N 0 0 378.384 2.526 50 30 GFEARN N=C(NN=Cc1ccc([N+](=O)[O-])cc1)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000004314649 526825771 /nfs/dbraw/zinc/82/57/71/526825771.db2.gz HYIFFUFYGWGOJJ-BBJIBYMTSA-N 0 0 397.416 2.518 50 30 GFEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1)CN(CCN1CCOCC1)CO3 ZINC000022806746 527124593 /nfs/dbraw/zinc/12/45/93/527124593.db2.gz BPGWFCFBWCFATJ-STZFKDTASA-N 0 0 392.455 2.787 50 30 GFEARN O=C1c2ccccc2C2=C1[C@H](c1ccc(Cl)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018106788 527132821 /nfs/dbraw/zinc/13/28/21/527132821.db2.gz HHKMKWVHHTUBRM-ZDUSSCGKSA-N 0 0 377.787 2.882 50 30 GFEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccc(C)cc2)c1=O ZINC000096281330 527284455 /nfs/dbraw/zinc/28/44/55/527284455.db2.gz NDNYMEHCSOHHJM-UHFFFAOYSA-N 0 0 397.438 2.763 50 30 GFEARN CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1N ZINC000004092017 528304977 /nfs/dbraw/zinc/30/49/77/528304977.db2.gz MATFOBNRVJUULI-UHFFFAOYSA-N 0 0 391.478 2.516 50 30 GFEARN CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000005246623 528718267 /nfs/dbraw/zinc/71/82/67/528718267.db2.gz KLPAJKPOSGGVFC-VXAPJYQHSA-N 0 0 398.525 2.859 50 30 GFEARN COc1ccc(C(=O)ONC(=N)c2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000004905989 551095390 /nfs/dbraw/zinc/09/53/90/551095390.db2.gz IBKUAFBWFXVEOY-UHFFFAOYSA-N 0 0 394.181 2.843 50 30 GFEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 ZINC000005516390 551097654 /nfs/dbraw/zinc/09/76/54/551097654.db2.gz MEMMTECSBGDFID-VFXRXHLTSA-N 0 0 379.290 2.615 50 30 GFEARN NC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1cccc(Br)c1 ZINC000040284149 551134183 /nfs/dbraw/zinc/13/41/83/551134183.db2.gz ONHRNHCMDCFMFV-OAHLLOKOSA-N 0 0 387.237 2.767 50 30 GFEARN C=CCn1cc(CN2C[C@H]3OC(=O)N(CCc4ccc(F)cc4)[C@H]3C2)c(C)n1 ZINC000015071861 570246861 /nfs/dbraw/zinc/24/68/61/570246861.db2.gz PRQJUFAUKLZVQB-VQTJNVASSA-N 0 0 384.455 2.764 50 30 GFEARN C=CCNC(=S)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1 ZINC000020161063 570283401 /nfs/dbraw/zinc/28/34/01/570283401.db2.gz BHZAEGHWZMPTPO-GOSISDBHSA-N 0 0 382.489 2.639 50 30 GFEARN CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000002356088 570283852 /nfs/dbraw/zinc/28/38/52/570283852.db2.gz KXLHOFKVMZEIQW-KRWDZBQOSA-N 0 0 395.507 2.968 50 30 GFEARN C=CCn1c2ncn(CC(=O)N(CC#N)c3ccccc3)c(=O)c2sc1=S ZINC000023106918 570344200 /nfs/dbraw/zinc/34/42/00/570344200.db2.gz KLNMGJRNGAIBRX-UHFFFAOYSA-N 0 0 397.485 2.732 50 30 GFEARN Cn1cc([C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)Cc3ccccc32)cn1 ZINC000575617886 570362086 /nfs/dbraw/zinc/36/20/86/570362086.db2.gz APOXWOQOPKNTFX-HXUWFJFHSA-N 0 0 378.457 2.628 50 30 GFEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2ccccc2CC)n(C)c1=O ZINC000004911973 570364319 /nfs/dbraw/zinc/36/43/19/570364319.db2.gz AESCKFDIODLSJI-UHFFFAOYSA-N 0 0 377.448 2.586 50 30 GFEARN N=C(CS(=O)(=O)c1ccc(F)cc1)NOC(=O)Nc1ccc(Cl)cc1 ZINC000004363240 570371111 /nfs/dbraw/zinc/37/11/11/570371111.db2.gz KNSZMWUWCIOIQM-UHFFFAOYSA-N 0 0 385.804 2.774 50 30 GFEARN Cc1cccc(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)c1C ZINC000004987758 570389242 /nfs/dbraw/zinc/38/92/42/570389242.db2.gz GUFLYWFVELVHCF-UHFFFAOYSA-N 0 0 386.458 2.910 50 30 GFEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1OC ZINC000033162061 570403856 /nfs/dbraw/zinc/40/38/56/570403856.db2.gz YJEMRCXLYIYCIO-AQTBWJFISA-N 0 0 391.452 2.939 50 30 GFEARN CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000004860334 570413337 /nfs/dbraw/zinc/41/33/37/570413337.db2.gz SYKYHMVZDRINRP-XHSDSOJGSA-N 0 0 381.480 2.767 50 30 GFEARN COc1cccc(C[C@@H]2S/C(=N\N=C\c3ccc([N+](=O)[O-])cc3)NC2=O)c1 ZINC000006458107 570426910 /nfs/dbraw/zinc/42/69/10/570426910.db2.gz NXDPJWMPHKLUNG-ZVCOJXFSSA-N 0 0 384.417 2.768 50 30 GFEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc21 ZINC000002394819 570482441 /nfs/dbraw/zinc/48/24/41/570482441.db2.gz ISRZHQAQSCKPBO-LFWZTCNZSA-N 0 0 387.447 2.972 50 30 GFEARN Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1C#N ZINC000027087981 570503293 /nfs/dbraw/zinc/50/32/93/570503293.db2.gz PVMVVNKWPYPYFB-QHCPKHFHSA-N 0 0 397.438 2.946 50 30 GFEARN CC(C)(C)OC(=O)N1CCN(C(=O)c2ccn(-c3cccc(F)c3)n2)[C@@H](C#N)C1 ZINC000079019158 570510553 /nfs/dbraw/zinc/51/05/53/570510553.db2.gz UIMIJIRTPYTVHA-INIZCTEOSA-N 0 0 399.426 2.596 50 30 GFEARN O=C(Cn1nc(C(F)F)cc1C(F)F)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000008455638 570531864 /nfs/dbraw/zinc/53/18/64/570531864.db2.gz HVKUHPXLWYUNMC-LBPRGKRZSA-N 0 0 394.222 2.565 50 30 GFEARN COc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N ZINC000005318713 570551914 /nfs/dbraw/zinc/55/19/14/570551914.db2.gz DNVOUTWKNAUUKG-UHFFFAOYSA-N 0 0 388.343 2.923 50 30 GFEARN COc1ccc(C)cc1N1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005371007 570568177 /nfs/dbraw/zinc/56/81/77/570568177.db2.gz XBUMADJLNWXYJM-FFCCVRBZSA-N 0 0 396.534 2.651 50 30 GFEARN COC(=O)c1ccc(N2CSc3nc(-c4ccco4)c(C#N)c(=O)n3C2)cc1 ZINC000013683421 570668197 /nfs/dbraw/zinc/66/81/97/570668197.db2.gz IQRGAYJJQCEBGK-UHFFFAOYSA-N 0 0 394.412 2.689 50 30 GFEARN CS(=O)(=O)c1ccc(NC(=O)[C@@H](C#N)c2ccc(C(F)(F)F)cn2)cc1 ZINC000155717093 570687845 /nfs/dbraw/zinc/68/78/45/570687845.db2.gz MJCFDIDJKHYTOV-ZDUSSCGKSA-N 0 0 383.351 2.750 50 30 GFEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)cc1 ZINC000005800104 570693460 /nfs/dbraw/zinc/69/34/60/570693460.db2.gz MNWMQIKPCOLMTH-IBGZPJMESA-N 0 0 397.427 2.892 50 30 GFEARN COc1cc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)cc(OC)c1OC ZINC000071497925 570701291 /nfs/dbraw/zinc/70/12/91/570701291.db2.gz ZCVFRPKKCGLJJN-UHFFFAOYSA-N 0 0 379.420 2.937 50 30 GFEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1nc2c(s1)C(=O)CCC2 ZINC000060362013 570701832 /nfs/dbraw/zinc/70/18/32/570701832.db2.gz DHFKAFHABYWSOU-UHFFFAOYSA-N 0 0 394.460 2.765 50 30 GFEARN N#Cc1ccccc1NC(=O)C(=O)NCc1ccc([C@H](O)c2ccco2)s1 ZINC000206686961 570717431 /nfs/dbraw/zinc/71/74/31/570717431.db2.gz IJHKMIKCMUKERA-QGZVFWFLSA-N 0 0 381.413 2.549 50 30 GFEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)c1 ZINC000013119703 570746977 /nfs/dbraw/zinc/74/69/77/570746977.db2.gz MVTAZMNTZBPQLJ-GOSISDBHSA-N 0 0 382.416 2.705 50 30 GFEARN C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@]3(C)C[C@H](O)[C@]2(F)[C@]2(C)C=CC(=O)C=C12 ZINC000257356413 570785746 /nfs/dbraw/zinc/78/57/46/570785746.db2.gz HVWBUMMATJTVNI-COAIOKGQSA-N 0 0 394.458 2.873 50 30 GFEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 ZINC000032768334 570803487 /nfs/dbraw/zinc/80/34/87/570803487.db2.gz CDRNJMWTGBLODP-MRXNPFEDSA-N 0 0 377.444 2.902 50 30 GFEARN CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000052782277 570821811 /nfs/dbraw/zinc/82/18/11/570821811.db2.gz UADAQUUKBHSNLO-UHFFFAOYSA-N 0 0 386.429 2.851 50 30 GFEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCCOc1ccccc1F ZINC000032824700 570838832 /nfs/dbraw/zinc/83/88/32/570838832.db2.gz KKBGOROXYADXIT-UHFFFAOYSA-N 0 0 395.438 2.875 50 30 GFEARN CN(C)c1ccc(C=Nn2cc(O)c(-c3nc4ccccc4s3)c2N)cc1 ZINC000003266646 570845028 /nfs/dbraw/zinc/84/50/28/570845028.db2.gz PXABCYSCIPQORY-SSDVNMTOSA-N 0 0 377.473 2.908 50 30 GFEARN C=CCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(CCc3cccs3)c2C)C1=O ZINC000007470745 570847037 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C=CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2)n(-c2ccccc2)c1=O ZINC000037558986 519156388 /nfs/dbraw/zinc/15/63/88/519156388.db2.gz ZHAAKFBIQMCBQX-UHFFFAOYSA-N 0 0 376.391 2.722 50 30 GFEARN C=CCn1c(SCC(=O)NC2=NCCS2)nnc1-c1ccccc1F ZINC000009263869 519205909 /nfs/dbraw/zinc/20/59/09/519205909.db2.gz DFTFGPVMEONRBN-UHFFFAOYSA-N 0 0 377.470 2.581 50 30 GFEARN C=CCn1c(SCC(=O)Nc2c(C)nn(C)c2C)nc2sccc2c1=O ZINC000017655250 519211426 /nfs/dbraw/zinc/21/14/26/519211426.db2.gz ZMBNQLAVQVODRI-UHFFFAOYSA-N 0 0 389.506 2.725 50 30 GFEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009360514 519839472 /nfs/dbraw/zinc/83/94/72/519839472.db2.gz FSAUYWFXHTZEEI-LJQANCHMSA-N 0 0 399.443 2.990 50 30 GFEARN CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2cccc(C#N)c2)ccc1O ZINC000006547737 520652808 /nfs/dbraw/zinc/65/28/08/520652808.db2.gz BIHQDWVONQGYAL-UHFFFAOYSA-N 0 0 396.399 2.807 50 30 GFEARN CCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000027471876 521371380 /nfs/dbraw/zinc/37/13/80/521371380.db2.gz 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COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(O)c1 ZINC000103978063 523275582 /nfs/dbraw/zinc/27/55/82/523275582.db2.gz NBDVREVWYALKIA-LFVOPCPISA-N 0 0 397.427 2.859 50 30 GFEARN COc1ccc(/C=N/N2C(=O)CN(C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000055190228 523439012 /nfs/dbraw/zinc/43/90/12/523439012.db2.gz DFNXBZODJDPESJ-XZEIMLRBSA-N 0 0 399.447 2.528 50 30 GFEARN COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CN1CCOCC1 ZINC000019907197 523443846 /nfs/dbraw/zinc/44/38/46/523443846.db2.gz OQPGTEHMZCILJQ-KGENOOAVSA-N 0 0 384.505 2.848 50 30 GFEARN COc1ccc(/C=N\c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc1OC ZINC000017723853 523462096 /nfs/dbraw/zinc/46/20/96/523462096.db2.gz PJCZDEFJJZZCSZ-XKZIYDEJSA-N 0 0 395.415 2.644 50 30 GFEARN COc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(CCCC#N)C2=O)cc1OC ZINC000004559144 523592418 /nfs/dbraw/zinc/59/24/18/523592418.db2.gz NVWMUDKPRLISCB-JOCHJYFZSA-N 0 0 394.427 2.815 50 30 GFEARN COc1ccc(C(=O)C[C@]2(O)c3ccccc3N(CCCC#N)C2=O)cc1OC ZINC000004559143 523593094 /nfs/dbraw/zinc/59/30/94/523593094.db2.gz NVWMUDKPRLISCB-QFIPXVFZSA-N 0 0 394.427 2.815 50 30 GFEARN CN([C@](C)(C#N)C1CC1)S(=O)(=O)c1cccc(I)c1 ZINC000170609166 523630047 /nfs/dbraw/zinc/63/00/47/523630047.db2.gz FUXBIGYEZIITQP-CYBMUJFWSA-N 0 0 390.246 2.604 50 30 GFEARN COC(=O)[C@@](O)(c1ccc(N(C)C(=O)O/N=C(\C)Cl)cc1)C(F)(F)F ZINC000100274276 523827260 /nfs/dbraw/zinc/82/72/60/523827260.db2.gz DBWBCXKDTBZQQT-UJHWAJGWSA-N 0 0 382.722 2.755 50 30 GFEARN COc1ccc(CCCNC(=O)[C@H](C#N)c2nnc(-c3ccccc3)n2C)cc1 ZINC000095453893 523937732 /nfs/dbraw/zinc/93/77/32/523937732.db2.gz LFSDYYWNJIQMLN-LJQANCHMSA-N 0 0 389.459 2.847 50 30 GFEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O ZINC000032666647 524033676 /nfs/dbraw/zinc/03/36/76/524033676.db2.gz ADYHDJFGSRQINA-PDGQHHTCSA-N 0 0 395.459 2.600 50 30 GFEARN C[C@@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)NCC(F)(F)F ZINC000012696152 525914992 /nfs/dbraw/zinc/91/49/92/525914992.db2.gz LWMFBGTXNBUVSR-GFCCVEGCSA-N 0 0 386.374 2.754 50 30 GFEARN N#CCN(C(=O)CSc1nnc(NC[C@H]2CCCO2)s1)c1ccccc1 ZINC000021731577 526468922 /nfs/dbraw/zinc/46/89/22/526468922.db2.gz KYLQNJOWOUWDQS-CQSZACIVSA-N 0 0 389.506 2.778 50 30 GFEARN N#CN=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O ZINC000013573404 526488243 /nfs/dbraw/zinc/48/82/43/526488243.db2.gz IGGVIEZCEGCQHB-INIZCTEOSA-N 0 0 375.413 2.682 50 30 GFEARN N=C(NOC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1 ZINC000004832237 526808703 /nfs/dbraw/zinc/80/87/03/526808703.db2.gz OMZIFCQZLJKMAQ-UHFFFAOYSA-N 0 0 378.182 2.764 50 30 GFEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000102728346 526951545 /nfs/dbraw/zinc/95/15/45/526951545.db2.gz JPCUPNHEFWDPNB-SELCWUDQSA-N 0 0 377.400 2.988 50 30 GFEARN C#CCOc1ccc(CCNC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 ZINC000058016919 527099949 /nfs/dbraw/zinc/09/99/49/527099949.db2.gz IILKWTXWULIHKI-LJQANCHMSA-N 0 0 376.456 2.719 50 30 GFEARN NC1=C(c2ccccc2)C(=O)CN1NC(=O)COc1ccccc1-c1ccccc1 ZINC000003253505 527135918 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GFEARN COC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1ccc(OC)cc1OC ZINC000049551848 570270080 /nfs/dbraw/zinc/27/00/80/570270080.db2.gz UFIGMGFZUIKSBC-SFHVURJKSA-N 0 0 383.404 2.709 50 30 GFEARN CC(C)CN1C(=O)[C@@](NC(=O)C2CC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002211063 570279079 /nfs/dbraw/zinc/27/90/79/570279079.db2.gz UEQFIKWMPCVDRE-GOSISDBHSA-N 0 0 386.414 2.955 50 30 GFEARN C=CCn1cnnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000023295531 570299720 /nfs/dbraw/zinc/29/97/20/570299720.db2.gz AWNGKDAOPXOYII-OAHLLOKOSA-N 0 0 386.477 2.691 50 30 GFEARN N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000100166617 570313383 /nfs/dbraw/zinc/31/33/83/570313383.db2.gz AIEHYSGHJADWJU-OTWHNJEPSA-N 0 0 392.846 2.747 50 30 GFEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(C4CC4)n3N)sc2C1 ZINC000023542852 570325661 /nfs/dbraw/zinc/32/56/61/570325661.db2.gz FRASFZUGNZFTNJ-VIFPVBQESA-N 0 0 388.522 2.658 50 30 GFEARN COc1ccc(OCCN2CCN(C(=O)/C=C/c3ccc(C#N)cc3)CC2)cc1 ZINC000023717470 570330082 /nfs/dbraw/zinc/33/00/82/570330082.db2.gz VNAZJVCLKPEPAZ-IZZDOVSWSA-N 0 0 391.471 2.803 50 30 GFEARN C=CCn1c(C)c(C)n2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C ZINC000004912421 570364791 /nfs/dbraw/zinc/36/47/91/570364791.db2.gz WJTDWYOGPXWTCS-UHFFFAOYSA-N 0 0 397.866 2.654 50 30 GFEARN CN(CC(=O)N1CCC(c2ccccc2)CC1)S(=O)(=O)c1ccccc1C#N ZINC000024842021 570407160 /nfs/dbraw/zinc/40/71/60/570407160.db2.gz XHNOOOAOUNDJCU-UHFFFAOYSA-N 0 0 397.500 2.585 50 30 GFEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc21 ZINC000002394821 570482429 /nfs/dbraw/zinc/48/24/29/570482429.db2.gz ISRZHQAQSCKPBO-ZGUVFNMESA-N 0 0 387.447 2.972 50 30 GFEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1 ZINC000002358266 570543813 /nfs/dbraw/zinc/54/38/13/570543813.db2.gz AXEGNVDJTXOHOD-KRWDZBQOSA-N 0 0 387.443 2.737 50 30 GFEARN Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)O2 ZINC000064988586 570633242 /nfs/dbraw/zinc/63/32/42/570633242.db2.gz GXBNJLTUYODDKP-IBGZPJMESA-N 0 0 399.472 2.617 50 30 GFEARN N#Cc1ccc(C(=O)N2CCC[C@H](n3cc(-c4nc(C5CC5)no4)nn3)C2)cc1 ZINC000169777781 570686797 /nfs/dbraw/zinc/68/67/97/570686797.db2.gz ZDKUXLYOFHOVCK-INIZCTEOSA-N 0 0 389.419 2.554 50 30 GFEARN CCc1nnc2c(S(=O)(=O)N(CC#N)c3ccc(Cl)cc3)cccn12 ZINC000065185277 570723518 /nfs/dbraw/zinc/72/35/18/570723518.db2.gz OPXGTJUNEYOCHG-UHFFFAOYSA-N 0 0 375.841 2.664 50 30 GFEARN Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1 ZINC000100901372 570779968 /nfs/dbraw/zinc/77/99/68/570779968.db2.gz VMKOEWYGSJHQAH-LGCYAQKOSA-N 0 0 386.498 2.910 50 30 GFEARN Cc1ccc(S(=O)(=O)O[C@H]2CO[C@@]3(CCN(C(=O)OC(C)(C)C)C3)C2)cc1 ZINC000263624605 570794621 /nfs/dbraw/zinc/79/46/21/570794621.db2.gz RXOSUIMABBXDSP-BEFAXECRSA-N 0 0 397.493 2.869 50 30 GFEARN N#Cc1ccccc1OCC(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000007141298 570804060 /nfs/dbraw/zinc/80/40/60/570804060.db2.gz JVBYNDFDDWZMLJ-UHFFFAOYSA-N 0 0 392.455 2.962 50 30 GFEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ncccc2c1=O ZINC000031615247 570817925 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C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccccn1 ZINC000006725345 519226909 /nfs/dbraw/zinc/22/69/09/519226909.db2.gz IZYSMNGVWZBCFQ-UHFFFAOYSA-N 0 0 387.494 2.671 50 30 GFEARN CC(C)Cn1c(S[C@@H](C)C(=O)N=C2NCCS2)nnc1-c1ccncc1 ZINC000032579411 519488506 /nfs/dbraw/zinc/48/85/06/519488506.db2.gz NDIZUSMCEIFPGF-LBPRGKRZSA-N 0 0 390.538 2.696 50 30 GFEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)NCc2ccc(OC)cc2)C1=O ZINC000101662705 520068605 /nfs/dbraw/zinc/06/86/05/520068605.db2.gz HHTFUNLNOUHJIH-NRFANRHFSA-N 0 0 389.496 2.982 50 30 GFEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCO)c(=N)c1[C@H]2c1ccccc1 ZINC000101128901 520269202 /nfs/dbraw/zinc/26/92/02/520269202.db2.gz MBWCDLNTLZXHGA-KRWDZBQOSA-N 0 0 379.460 2.912 50 30 GFEARN CCCCN(CC#Cc1ccccc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000055154842 520440540 /nfs/dbraw/zinc/44/05/40/520440540.db2.gz GNDXDILSOFOJBV-UHFFFAOYSA-N 0 0 375.428 2.510 50 30 GFEARN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCC(=O)OC ZINC000015013041 520625146 /nfs/dbraw/zinc/62/51/46/520625146.db2.gz IXCDSPGGTBAIIE-VTKQNTJFSA-N 0 0 398.868 2.822 50 30 GFEARN CC[C@@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000002365864 522001698 /nfs/dbraw/zinc/00/16/98/522001698.db2.gz SHVWCJIIJWULQP-CVEARBPZSA-N 0 0 381.480 2.578 50 30 GFEARN CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)NC1(C#N)CCCC1 ZINC000008065551 522504473 /nfs/dbraw/zinc/50/44/73/522504473.db2.gz ZIMADBCWXQSRLD-UHFFFAOYSA-N 0 0 383.279 2.816 50 30 GFEARN CN(CC(=O)Nc1ccccc1Cl)CC(=O)N(C)C1(C#N)CCCCC1 ZINC000007017654 522520319 /nfs/dbraw/zinc/52/03/19/522520319.db2.gz BFNHSWJTTISKQH-UHFFFAOYSA-N 0 0 376.888 2.895 50 30 GFEARN COc1ccc(-c2csc(C3=C(N)N(CCc4ccccn4)CC3=O)n2)cc1 ZINC000034769433 523162828 /nfs/dbraw/zinc/16/28/28/523162828.db2.gz WRLSKIGYQICVPW-UHFFFAOYSA-N 0 0 392.484 2.968 50 30 GFEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102879498 523274872 /nfs/dbraw/zinc/27/48/72/523274872.db2.gz YMKMZOSZGGEFMQ-UYTDBDHRSA-N 0 0 386.360 2.646 50 30 GFEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccncc1 ZINC000006136149 523283571 /nfs/dbraw/zinc/28/35/71/523283571.db2.gz NNRQFPCSWRWJJD-SFHVURJKSA-N 0 0 382.416 2.705 50 30 GFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102883091 523376087 /nfs/dbraw/zinc/37/60/87/523376087.db2.gz JVJZNRBLWJSIDW-HVESIFNPSA-N 0 0 387.819 2.763 50 30 GFEARN COc1ccc(/C=N/c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc1OC ZINC000100305791 523454550 /nfs/dbraw/zinc/45/45/50/523454550.db2.gz PJCZDEFJJZZCSZ-LPYMAVHISA-N 0 0 395.415 2.644 50 30 GFEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2F)cc1 ZINC000013161977 523557369 /nfs/dbraw/zinc/55/73/69/523557369.db2.gz QNOUPNWXTZGLEG-GOSISDBHSA-N 0 0 385.391 2.795 50 30 GFEARN COc1ccccc1/C=C/C(=O)c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000007700892 524316793 /nfs/dbraw/zinc/31/67/93/524316793.db2.gz ZBLITCQJMFTKHV-DHZHZOJOSA-N 0 0 381.428 2.829 50 30 GFEARN C[C@@H](CC#N)Sc1ccccc1NC(=O)CN(C)CC(=O)NC(C)(C)C ZINC000095953631 524340913 /nfs/dbraw/zinc/34/09/13/524340913.db2.gz GAPUARMKHRHYTM-AWEZNQCLSA-N 0 0 376.526 2.866 50 30 GFEARN COc1ccc(S(=O)(=O)N/N=C(/c2ccccc2)c2cccnc2)c(OC)c1 ZINC000017081264 525016641 /nfs/dbraw/zinc/01/66/41/525016641.db2.gz CFHQJDYAHWHECX-XDOYNYLZSA-N 0 0 397.456 2.830 50 30 GFEARN COc1cccc(C=NNc2[nH]c(=O)nnc2C)c1OCCc1ccccc1 ZINC000004422768 525772410 /nfs/dbraw/zinc/77/24/10/525772410.db2.gz VGVFWDPLIOWRKF-FYJGNVAPSA-N 0 0 379.420 2.549 50 30 GFEARN C[C@H](ON=C(N)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000021702321 525877715 /nfs/dbraw/zinc/87/77/15/525877715.db2.gz JSZGTASASBASRT-HNNXBMFYSA-N 0 0 386.883 2.714 50 30 GFEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N1CCc2ccccc21 ZINC000004828115 525895054 /nfs/dbraw/zinc/89/50/54/525895054.db2.gz JKPIIOMCOLVIGO-CQSZACIVSA-N 0 0 377.400 2.673 50 30 GFEARN Cc1ccc(-n2c(SCC(=O)NCCC#N)nnc2N2CCCCC2)cc1 ZINC000007104840 525899162 /nfs/dbraw/zinc/89/91/62/525899162.db2.gz SBZHSMQFZGYLKC-UHFFFAOYSA-N 0 0 384.509 2.688 50 30 GFEARN N#CCCN(C(=O)CN1CCN(c2ccccc2O)CC1)c1ccc(F)cc1 ZINC000035421581 526449130 /nfs/dbraw/zinc/44/91/30/526449130.db2.gz LWIDGVOUYCJUQU-UHFFFAOYSA-N 0 0 382.439 2.600 50 30 GFEARN N#CCCn1cc(/C=C/C(=O)N2CCN(c3cnccn3)CC2)c2ccccc21 ZINC000025833609 526466821 /nfs/dbraw/zinc/46/68/21/526466821.db2.gz RLDCLIIFMSPWGB-VOTSOKGWSA-N 0 0 386.459 2.707 50 30 GFEARN N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccco1 ZINC000002973471 526478900 /nfs/dbraw/zinc/47/89/00/526478900.db2.gz VETXBYQFOAVOJR-UHFFFAOYSA-N 0 0 382.445 2.702 50 30 GFEARN N#Cc1c(N)nc(N)c2c1OC1=C(C(=O)CCC1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000066088225 526526002 /nfs/dbraw/zinc/52/60/02/526526002.db2.gz KWKXSSMFYGAWNZ-CQSZACIVSA-N 0 0 377.360 2.557 50 30 GFEARN CC(=O)N1CCCN(C(=O)c2ccc(-c3nc(C)cc(C)c3C#N)cc2)CC1 ZINC000426518927 526560190 /nfs/dbraw/zinc/56/01/90/526560190.db2.gz HKJJGJNNJSGFJP-UHFFFAOYSA-N 0 0 376.460 2.932 50 30 GFEARN C=CCNC(=O)c1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1 ZINC000065199768 526661986 /nfs/dbraw/zinc/66/19/86/526661986.db2.gz IHTVVMFHATYZKI-UHFFFAOYSA-N 0 0 384.505 2.638 50 30 GFEARN C#CCN(CC=C)Cc1cnc(S(=O)(=O)CC)n1CCCc1ccccc1 ZINC000023129334 526899922 /nfs/dbraw/zinc/89/99/22/526899922.db2.gz GGIAVLSCYZBMGW-UHFFFAOYSA-N 0 0 385.533 2.931 50 30 GFEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000100466221 526952633 /nfs/dbraw/zinc/95/26/33/526952633.db2.gz GZEBEQMEYZHTDM-UYTDBDHRSA-N 0 0 375.783 2.893 50 30 GFEARN O=C(/C=C/N1CCC(C(=O)OCc2ccccc2[N+](=O)[O-])CC1)C(F)(F)F ZINC000021977052 527597462 /nfs/dbraw/zinc/59/74/62/527597462.db2.gz GETQRKSMKOJJIP-JXMROGBWSA-N 0 0 386.326 2.995 50 30 GFEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccc(S(N)(=O)=O)cc1)O[C@@H](C)C2 ZINC000096792130 528337895 /nfs/dbraw/zinc/33/78/95/528337895.db2.gz XZHJLJNGZMGCCO-XURPKSDJSA-N 0 0 387.457 2.952 50 30 GFEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccco1 ZINC000101099737 528828718 /nfs/dbraw/zinc/82/87/18/528828718.db2.gz BKDYIHNPHNSGDM-HKOYGPOVSA-N 0 0 387.399 2.573 50 30 GFEARN CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000005374888 551097452 /nfs/dbraw/zinc/09/74/52/551097452.db2.gz ZREFLFANULKGAP-PQKGRCELSA-N 0 0 386.926 2.988 50 30 GFEARN CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000005374848 551097605 /nfs/dbraw/zinc/09/76/05/551097605.db2.gz ZREFLFANULKGAP-QLTQQZPISA-N 0 0 386.926 2.988 50 30 GFEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000005488560 551097609 /nfs/dbraw/zinc/09/76/09/551097609.db2.gz PIQTZBRVMRXRRX-ARXFZMKXSA-N 0 0 379.290 2.615 50 30 GFEARN C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC[C@H](C)C3 ZINC000006544050 551099310 /nfs/dbraw/zinc/09/93/10/551099310.db2.gz SQXRDINPBCDDRX-NSHDSACASA-N 0 0 377.535 2.997 50 30 GFEARN CCN(C[C@H](C)C#N)C(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000050219743 551160726 /nfs/dbraw/zinc/16/07/26/551160726.db2.gz JSTRGLJBENPKNE-SNVBAGLBSA-N 0 0 398.213 2.522 50 30 GFEARN Cc1ccc(NC(=NC(=O)c2ccc(F)cc2)NCCN2CCOCC2)cc1C ZINC000046133812 570212153 /nfs/dbraw/zinc/21/21/53/570212153.db2.gz JOYFQTTWTZKCED-UHFFFAOYSA-N 0 0 398.482 2.973 50 30 GFEARN COc1ccc(CN2C(=O)[C@H](CC(N)=O)S/C2=N\c2ccc(OC)cc2)cc1 ZINC000020248774 570250086 /nfs/dbraw/zinc/25/00/86/570250086.db2.gz YZXNOZLFEAVJBU-WXVFVKJXSA-N 0 0 399.472 2.711 50 30 GFEARN N#C[C@@H](C(=O)Cc1csc(N2CCNC2=O)n1)c1ccc(C(F)(F)F)cn1 ZINC000048830099 570254793 /nfs/dbraw/zinc/25/47/93/570254793.db2.gz VYGSPBHUXUBZPD-LLVKDONJSA-N 0 0 395.366 2.505 50 30 GFEARN C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCN(CCO)CC1 ZINC000020533605 570283252 /nfs/dbraw/zinc/28/32/52/570283252.db2.gz PEEHXKPNOOWSRA-UHFFFAOYSA-N 0 0 377.492 2.548 50 30 GFEARN COc1cc(OC)cc([C@H](NC(=O)c2cccc(C#N)c2)c2nccn2C)c1 ZINC000024022028 570342186 /nfs/dbraw/zinc/34/21/86/570342186.db2.gz KEGUSSUKVZFMFC-IBGZPJMESA-N 0 0 376.416 2.828 50 30 GFEARN COc1ccc(C)cc1-n1nnnc1S[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000004997779 570391989 /nfs/dbraw/zinc/39/19/89/570391989.db2.gz VFUNCCGAXBRYNW-CYBMUJFWSA-N 0 0 394.460 2.970 50 30 GFEARN CCCCCCn1c(N=NC(C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005285284 570433347 /nfs/dbraw/zinc/43/33/47/570433347.db2.gz TXKOJROBPBNJSA-UCQKPKSFSA-N 0 0 382.468 2.840 50 30 GFEARN N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1 ZINC000029615126 570477071 /nfs/dbraw/zinc/47/70/71/570477071.db2.gz KZTYLZBHOAZCIB-UHFFFAOYSA-N 0 0 380.429 2.679 50 30 GFEARN C=CCOc1ccc(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000005190835 570499007 /nfs/dbraw/zinc/49/90/07/570499007.db2.gz FSPZWEHEECCERI-MRXNPFEDSA-N 0 0 375.446 2.674 50 30 GFEARN O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1nc[nH]n1 ZINC000031807646 570506338 /nfs/dbraw/zinc/50/63/38/570506338.db2.gz AINNOANMNJSVPT-UHFFFAOYSA-N 0 0 378.421 2.828 50 30 GFEARN COc1ccc(C)cc1N1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005371027 570568168 /nfs/dbraw/zinc/56/81/68/570568168.db2.gz XBUMADJLNWXYJM-XACUDEJRSA-N 0 0 396.534 2.651 50 30 GFEARN COc1ccc(-n2c3nc4c(C)cccn4c(=O)c3cc(C#N)c2=O)cc1Cl ZINC000006809417 570611646 /nfs/dbraw/zinc/61/16/46/570611646.db2.gz MOBGBADQMBTBFG-UHFFFAOYSA-N 0 0 392.802 2.841 50 30 GFEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccn4)CC3)sc2C1 ZINC000006824551 570624163 /nfs/dbraw/zinc/62/41/63/570624163.db2.gz FLMWDKNKQZJRDN-HNNXBMFYSA-N 0 0 395.532 2.900 50 30 GFEARN C=CCn1c(C)cc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1C ZINC000006825530 570624831 /nfs/dbraw/zinc/62/48/31/570624831.db2.gz RATQVKLFNXKNKS-UHFFFAOYSA-N 0 0 394.427 2.703 50 30 GFEARN C[C@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)Nc1sccc1C#N ZINC000025056761 570706925 /nfs/dbraw/zinc/70/69/25/570706925.db2.gz XCJMPRFHEJCYAR-ZFWWWQNUSA-N 0 0 398.488 2.968 50 30 GFEARN C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 ZINC000004498403 570813668 /nfs/dbraw/zinc/81/36/68/570813668.db2.gz YMJNCUBDDGKEEB-CPNJWEJPSA-N 0 0 389.411 2.538 50 30 GFEARN CC(=O)c1ccc(N2CCN(C(=O)NCC#Cc3ccccc3)CC2)c(F)c1 ZINC000012545832 570846931 /nfs/dbraw/zinc/84/69/31/570846931.db2.gz IHGKUDPLBLFGFA-UHFFFAOYSA-N 0 0 379.435 2.912 50 30 GFEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1 ZINC000012547217 570848362 /nfs/dbraw/zinc/84/83/62/570848362.db2.gz LFYVXRCOQIMEKP-HNNXBMFYSA-N 0 0 389.459 2.859 50 30 GFEARN COc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000003541547 570874432 /nfs/dbraw/zinc/87/44/32/570874432.db2.gz NMGQBOQYGZYAOL-UHFFFAOYSA-N 0 0 398.488 2.626 50 30 GFEARN CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000032904929 570902784 /nfs/dbraw/zinc/90/27/84/570902784.db2.gz AZOPXDMFGCNORM-UHFFFAOYSA-N 0 0 385.489 2.931 50 30 GFEARN N#Cc1ccc(OCCN2CCN(CCOc3ccc(C#N)cc3)CC2)cc1 ZINC000022942699 570906838 /nfs/dbraw/zinc/90/68/38/570906838.db2.gz WZPQDXHTVPPAQD-UHFFFAOYSA-N 0 0 376.460 2.505 50 30 GFEARN N#Cc1ccc(F)c(CS(=O)(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 ZINC000089794438 570914229 /nfs/dbraw/zinc/91/42/29/570914229.db2.gz FALXLIRUDYLEGE-KRWDZBQOSA-N 0 0 377.441 2.547 50 30 GFEARN Cc1ccc(C[C@@H](C#N)Sc2nnnn2-c2ccc3c(c2)OCCO3)cc1 ZINC000116613836 570977703 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GFEARN COc1ccccc1C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)NC1=O ZINC000004992058 524506669 /nfs/dbraw/zinc/50/66/69/524506669.db2.gz AVXSDMONBPSFJL-ZVCOJXFSSA-N 0 0 384.417 2.768 50 30 GFEARN Cc1cccc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c1 ZINC000003360770 524597344 /nfs/dbraw/zinc/59/73/44/524597344.db2.gz FSKJARRNPAQASN-JXMROGBWSA-N 0 0 398.381 2.834 50 30 GFEARN Cc1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000016741161 524917224 /nfs/dbraw/zinc/91/72/24/524917224.db2.gz YECLSAWWTVLWBI-OFXSGMSSSA-N 0 0 386.926 2.906 50 30 GFEARN Cc1csc(C2=C(N)N(c3cccc(I)c3)CC2=O)n1 ZINC000013722836 526327774 /nfs/dbraw/zinc/32/77/74/526327774.db2.gz DCUMNIAVHXFCNH-UHFFFAOYSA-N 0 0 397.241 2.773 50 30 GFEARN C=C(C)Cc1c(C)nn(CCC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1C ZINC000225405723 526716339 /nfs/dbraw/zinc/71/63/39/526716339.db2.gz ZLWCPHUYBMBKQZ-MOPGFXCFSA-N 0 0 394.519 2.816 50 30 GFEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C ZINC000010673211 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392.400 2.692 50 30 GFEARN C=CCO[C@H](C)C(=O)Nc1ccc(N(CCOC)C(=O)[C@H](C)OCC=C)cc1 ZINC000072300873 570505034 /nfs/dbraw/zinc/50/50/34/570505034.db2.gz KHIPOPDNQMFSNE-SJORKVTESA-N 0 0 390.480 2.787 50 30 GFEARN CCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000005206198 570507621 /nfs/dbraw/zinc/50/76/21/570507621.db2.gz RJKGYQQLAYFKFC-MKRGEVTBSA-N 0 0 395.550 2.544 50 30 GFEARN N#Cc1ccsc1NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O ZINC000005289272 570549805 /nfs/dbraw/zinc/54/98/05/570549805.db2.gz DPTJGBYGOYERHS-ZDUSSCGKSA-N 0 0 387.442 2.605 50 30 GFEARN N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 ZINC000015544604 570684660 /nfs/dbraw/zinc/68/46/60/570684660.db2.gz OTJATXCYXZDKSE-UHFFFAOYSA-N 0 0 381.413 2.882 50 30 GFEARN CCCc1noc(-c2cn(C3CCN(C(=O)c4cccc(C#N)c4)CC3)nn2)n1 ZINC000169777392 570689192 /nfs/dbraw/zinc/68/91/92/570689192.db2.gz UFBYEPWMAIGTBD-UHFFFAOYSA-N 0 0 391.435 2.630 50 30 GFEARN Cn1c2ccccc2nc1-c1c(N)n(Cc2ccco2)c2nc(C#N)c(C#N)nc21 ZINC000000943948 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