smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COP(=O)(OC)/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000001757916 230822881 /nfs/dbraw/zinc/82/28/81/230822881.db2.gz AERFIKUZZQYUPT-WUKNDPDISA-N 0 0 382.378 3.121 40 30 GGEBRN COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2nccs2)cc1OC ZINC000004516890 230835425 /nfs/dbraw/zinc/83/54/25/230835425.db2.gz FWPSIIWZJKTOGI-UHFFFAOYSA-N 0 0 383.433 3.190 40 30 GGEBRN Cc1ccc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2ccccc2Cl)cc1 ZINC000013095683 230883780 /nfs/dbraw/zinc/88/37/80/230883780.db2.gz IWUACVLCPYBLGE-UHFFFAOYSA-N 0 0 398.894 3.466 40 30 GGEBRN O=C(c1cccs1)C1=C(O)C(=O)N(CCO)[C@@H]1c1cccc2ccccc21 ZINC000027332952 230914774 /nfs/dbraw/zinc/91/47/74/230914774.db2.gz AHIBMUSBJKZIHX-GOSISDBHSA-N 0 0 379.437 3.472 40 30 GGEBRN CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000222845350 222615520 /nfs/dbraw/zinc/61/55/20/222615520.db2.gz CZPBUMFQFUNXOB-UHFFFAOYSA-N 0 0 385.489 3.064 40 30 GGEBRN N#Cc1cc(N)c(N2CCN(c3ccccc3)CC2)n1Cc1cccc(F)c1 ZINC000225870525 231036594 /nfs/dbraw/zinc/03/65/94/231036594.db2.gz YISAMLJJZAYFBY-UHFFFAOYSA-N 0 0 375.451 3.456 40 30 GGEBRN Cc1c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(Cl)nn1-c1ccccc1 ZINC000408895109 231126167 /nfs/dbraw/zinc/12/61/67/231126167.db2.gz TVDBLGGWLUGDDR-UDWIEESQSA-N 0 0 388.880 3.455 40 30 GGEBRN Cc1cc(I)ccc1/N=C\c1ccc(OCC(N)=O)cc1 ZINC000408905323 231128460 /nfs/dbraw/zinc/12/84/60/231128460.db2.gz XFFGQBIMNSIMNF-OCKHKDLRSA-N 0 0 394.212 3.214 40 30 GGEBRN COc1c(Br)cc(C=NNc2ccc([N+](=O)[O-])cn2)cc1[N+](=O)[O-] ZINC000408749314 231111149 /nfs/dbraw/zinc/11/11/49/231111149.db2.gz FPTADXLQLGBSFL-SOFYXZRVSA-N 0 0 396.157 3.115 40 30 GGEBRN Cc1cc(C)cc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)c1 ZINC000408961498 231135777 /nfs/dbraw/zinc/13/57/77/231135777.db2.gz CNFYWKGTKJHMLH-DDOGFQLYSA-N 0 0 395.484 3.401 40 30 GGEBRN COc1ccccc1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000408962766 231136151 /nfs/dbraw/zinc/13/61/51/231136151.db2.gz URMDANLUGHFCKK-OEAKJJBVSA-N 0 0 377.444 3.259 40 30 GGEBRN Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(OCC(N)=O)cc3)S2)c1C ZINC000408962367 231136578 /nfs/dbraw/zinc/13/65/78/231136578.db2.gz HUQGNIQDAVMDFW-YVLHZVERSA-N 0 0 381.457 3.059 40 30 GGEBRN Oc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1I ZINC000408966302 231137649 /nfs/dbraw/zinc/13/76/49/231137649.db2.gz ZKOAKZPPBRNCIE-SXGWCWSVSA-N 0 0 397.241 3.317 40 30 GGEBRN Cc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408968435 231138350 /nfs/dbraw/zinc/13/83/50/231138350.db2.gz YUWBDWVHWUPNTC-MTJSOVHGSA-N 0 0 398.444 3.400 40 30 GGEBRN COc1ccc2ccc(OC)c(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2c1 ZINC000409019368 231147840 /nfs/dbraw/zinc/14/78/40/231147840.db2.gz YXEQTMXSKXMCGZ-FYJGNVAPSA-N 0 0 384.457 3.478 40 30 GGEBRN O=C1CSC(=S)N1/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000409338493 231191664 /nfs/dbraw/zinc/19/16/64/231191664.db2.gz KWVLXEWAKUAWIT-NVMNQCDNSA-N 0 0 387.442 3.368 40 30 GGEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(N)=O)cc3)S2)cc1 ZINC000408905210 529665584 /nfs/dbraw/zinc/66/55/84/529665584.db2.gz VFTBVJTWEUMYDA-BOPFTXTBSA-N 0 0 381.457 3.005 40 30 GGEBRN CN1C(=O)/C(=N\NC(=S)Cc2ccccc2)c2cc(Br)ccc21 ZINC000408723121 530039752 /nfs/dbraw/zinc/03/97/52/530039752.db2.gz NHPSBRQRFXXJJG-SILNSSARSA-N 0 0 388.290 3.289 40 30 GGEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000006314351 203755547 /nfs/dbraw/zinc/75/55/47/203755547.db2.gz VLCDCLZDGYXSHZ-UHFFFAOYSA-N 0 0 376.434 3.289 40 30 GGEBRN C=CCNC(=O)NC(=O)COC(=O)[C@H](Sc1ccccc1)c1ccccc1 ZINC000005990221 203756437 /nfs/dbraw/zinc/75/64/37/203756437.db2.gz ZAEKRHIDZVSZEJ-GOSISDBHSA-N 0 0 384.457 3.075 40 30 GGEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(C)=O)C1 ZINC000019016928 203783139 /nfs/dbraw/zinc/78/31/39/203783139.db2.gz KSGSQSRVGNYOSC-HSZRJFAPSA-N 0 0 377.488 3.222 40 30 GGEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 ZINC000218242630 203788712 /nfs/dbraw/zinc/78/87/12/203788712.db2.gz XOSLQIZCQDMBNZ-UHFFFAOYSA-N 0 0 388.489 3.273 40 30 GGEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2CC)S(C)(=O)=O)c1 ZINC000218244745 203788795 /nfs/dbraw/zinc/78/87/95/203788795.db2.gz DTNTWNYGPWOQSX-UHFFFAOYSA-N 0 0 388.489 3.219 40 30 GGEBRN C=CCc1cc(C(=O)NCc2nc(-c3ccc(OC)cc3)no2)ccc1OC ZINC000218659947 203789137 /nfs/dbraw/zinc/78/91/37/203789137.db2.gz NINZJKRVWSSUCB-UHFFFAOYSA-N 0 0 379.416 3.412 40 30 GGEBRN C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000219975436 203790396 /nfs/dbraw/zinc/79/03/96/203790396.db2.gz ZTCUHVCOKGPJMA-UHFFFAOYSA-N 0 0 386.473 3.288 40 30 GGEBRN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2Cl)N2NN=NC2=N1 ZINC000001104779 203883087 /nfs/dbraw/zinc/88/30/87/203883087.db2.gz RGSLDDWOZSOEGO-INIZCTEOSA-N 0 0 395.806 3.248 40 30 GGEBRN COc1ccc(CCn2c(SCC#N)nc3ccccc3c2=O)cc1OC ZINC000002970078 203977306 /nfs/dbraw/zinc/97/73/06/203977306.db2.gz CWXFOHCVNJFMOM-UHFFFAOYSA-N 0 0 381.457 3.272 40 30 GGEBRN C[C@@H](Sc1nnc(-c2ccccc2Cl)n1N)C(=O)Nc1cccc(C#N)c1 ZINC000004315042 204038260 /nfs/dbraw/zinc/03/82/60/204038260.db2.gz KJWQRLDDBKOUQY-LLVKDONJSA-N 0 0 398.879 3.303 40 30 GGEBRN N#CC(C#N)=c1ccc(=C(C#N)C#N)c2c1C1c3ccccc3C2c2ccccc21 ZINC000003847074 204021871 /nfs/dbraw/zinc/02/18/71/204021871.db2.gz ZXRXDICPRKKENT-UHFFFAOYSA-N 0 0 380.410 3.070 40 30 GGEBRN C/C(=N\[C@@H]1C(=O)N(c2ccccc2)N(C)[C@@H]1C)c1cc2ccccc2oc1=O ZINC000004262739 204035108 /nfs/dbraw/zinc/03/51/08/204035108.db2.gz DVJAATZFODMYRL-MELARPHDSA-N 0 0 375.428 3.253 40 30 GGEBRN CN(C)c1cc(=NN=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc(N(C)C)[nH]1 ZINC000004725698 204069873 /nfs/dbraw/zinc/06/98/73/204069873.db2.gz RGNYILBIRZMIJT-NDENLUEZSA-N 0 0 395.423 3.223 40 30 GGEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccccc3[N+](=O)[O-])o1)[C@H]1C=C[C@@H]2CC1 ZINC000004739863 204071999 /nfs/dbraw/zinc/07/19/99/204071999.db2.gz RZUWRAFWFCFTQI-DWJBRTMWSA-N 0 0 391.383 3.386 40 30 GGEBRN COc1cc(/C=N/N=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000004748488 204073250 /nfs/dbraw/zinc/07/32/50/204073250.db2.gz DDYCVNVXONZPBT-ZCJKAFFOSA-N 0 0 388.420 3.191 40 30 GGEBRN COc1ccc(OC)c([C@@H]2O[C@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c1 ZINC000004859782 204083535 /nfs/dbraw/zinc/08/35/35/204083535.db2.gz VSCITAHLSFHBFU-OVQGTLEDSA-N 0 0 392.415 3.213 40 30 GGEBRN COC(=O)c1ccc([C@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000004451167 204046384 /nfs/dbraw/zinc/04/63/84/204046384.db2.gz ROHAINIZEJOEFL-BHIFYINESA-N 0 0 397.434 3.464 40 30 GGEBRN CC(=O)C1=C(c2ccc(C)cc2)N(C(C)=O)n2c(nnc2C(F)(F)F)S1 ZINC000005223714 204121038 /nfs/dbraw/zinc/12/10/38/204121038.db2.gz XVCRZEXMFYIYGW-UHFFFAOYSA-N 0 0 382.367 3.153 40 30 GGEBRN Nc1ccc(S(=O)(=O)c2ccc(/N=C3\c4ccccc4NC3=O)cc2)cc1 ZINC000005338540 204127243 /nfs/dbraw/zinc/12/72/43/204127243.db2.gz NFSGNPZUOOTVSO-UHFFFAOYSA-N 0 0 377.425 3.175 40 30 GGEBRN CCOC(=O)[C@@]1(C(N)=O)O[C@]1(c1ccc(Cl)cc1)c1ccccc1Cl ZINC000004921098 204092713 /nfs/dbraw/zinc/09/27/13/204092713.db2.gz CBGRCWIFFWBLAC-QZTJIDSGSA-N 0 0 380.227 3.054 40 30 GGEBRN Cc1ccc(S(=O)(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1 ZINC000035289184 204149430 /nfs/dbraw/zinc/14/94/30/204149430.db2.gz FRSUKDFWAUFMKA-UHFFFAOYSA-N 0 0 380.473 3.114 40 30 GGEBRN Cc1cc(Br)cc(Br)c1NC(=O)CN(C)CCC#N ZINC000005924951 204157086 /nfs/dbraw/zinc/15/70/86/204157086.db2.gz IPVCIPRJBKYWEK-UHFFFAOYSA-N 0 0 389.091 3.304 40 30 GGEBRN N#Cc1cc2cc3c(cc2nc1NCCNC(=O)Nc1ccccc1F)OCO3 ZINC000035292121 204157575 /nfs/dbraw/zinc/15/75/75/204157575.db2.gz VWNTYDVHFCQHNB-UHFFFAOYSA-N 0 0 393.378 3.208 40 30 GGEBRN Fc1ccc(N=NCCc2nnnn2-c2ccc(Br)cc2)cc1 ZINC000005944839 204158992 /nfs/dbraw/zinc/15/89/92/204158992.db2.gz YMHBXTOKKCSSQY-VCHYOVAHSA-N 0 0 375.205 3.204 40 30 GGEBRN C[C@@H](OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1cccc(C#N)c1 ZINC000006032581 204161478 /nfs/dbraw/zinc/16/14/78/204161478.db2.gz SFULWOMLWZEYSB-CQSZACIVSA-N 0 0 394.427 3.221 40 30 GGEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1nccs1)OCCO3 ZINC000035314355 204166604 /nfs/dbraw/zinc/16/66/04/204166604.db2.gz YYSCMMZNYZCBFA-UHFFFAOYSA-N 0 0 384.442 3.065 40 30 GGEBRN Cc1ccccc1C(=O)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000035311924 204166989 /nfs/dbraw/zinc/16/69/89/204166989.db2.gz ZUNJKCMJURBYGN-UHFFFAOYSA-N 0 0 388.427 3.376 40 30 GGEBRN CCOc1ccc2nc(NCCNC(=O)c3ccccc3OC)c(C#N)cc2c1 ZINC000035311791 204167013 /nfs/dbraw/zinc/16/70/13/204167013.db2.gz QTGOPWRQMZSDIE-UHFFFAOYSA-N 0 0 390.443 3.356 40 30 GGEBRN Cc1ccc2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(F)cc3)nc2c1 ZINC000035315463 204168978 /nfs/dbraw/zinc/16/89/78/204168978.db2.gz SESKNDJHUBNSRD-UHFFFAOYSA-N 0 0 398.463 3.335 40 30 GGEBRN Cc1c(NN=C(C#N)c2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C ZINC000005378093 204129928 /nfs/dbraw/zinc/12/99/28/204129928.db2.gz MFRHMPHCXZOQBT-XQNSMLJCSA-N 0 0 388.456 3.434 40 30 GGEBRN CCOC(=O)C1=C(Nc2ccccc2)S[C@@]2(CC(C)=C(C)C[S@@]2=O)C1=O ZINC000005499648 204136619 /nfs/dbraw/zinc/13/66/19/204136619.db2.gz ONZKHYYDQLOZOL-NIYFSFCBSA-N 0 0 391.514 3.374 40 30 GGEBRN COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(O)c(OC)c3)S2)c(OC)c1 ZINC000005551225 204139065 /nfs/dbraw/zinc/13/90/65/204139065.db2.gz QGOSEDOXBHCAPC-MFOYZWKCSA-N 0 0 386.429 3.310 40 30 GGEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3nccs3)nc2cc1OC ZINC000035288739 204146261 /nfs/dbraw/zinc/14/62/61/204146261.db2.gz YYYWMDNZMLSFRH-UHFFFAOYSA-N 0 0 386.458 3.311 40 30 GGEBRN NC(=S)N/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000006221538 204171025 /nfs/dbraw/zinc/17/10/25/204171025.db2.gz LMHJNXAJKAHOQR-UFWORHAWSA-N 0 0 382.258 3.334 40 30 GGEBRN CC1CCC2(CC1)NC(=O)N(N=Cc1c(F)c(F)c(F)c(F)c1F)C2=O ZINC000006687312 204191168 /nfs/dbraw/zinc/19/11/68/204191168.db2.gz UCRYBZSROKQNDX-GEVRCRHISA-N 0 0 375.297 3.217 40 30 GGEBRN N#Cc1ccccc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000007059872 204231050 /nfs/dbraw/zinc/23/10/50/204231050.db2.gz IFALKWOPEHOLHI-UHFFFAOYSA-N 0 0 395.406 3.088 40 30 GGEBRN N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 ZINC000007265575 204237810 /nfs/dbraw/zinc/23/78/10/204237810.db2.gz SDGFRYLKYFUWNS-UHFFFAOYSA-N 0 0 397.500 3.304 40 30 GGEBRN COc1ccccc1CCC(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000007429262 204240810 /nfs/dbraw/zinc/24/08/10/204240810.db2.gz LNIKHUUOJXVIBY-UHFFFAOYSA-N 0 0 384.457 3.232 40 30 GGEBRN Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000007872226 204253724 /nfs/dbraw/zinc/25/37/24/204253724.db2.gz XNTGBZVHFQFREQ-UHFFFAOYSA-N 0 0 397.500 3.488 40 30 GGEBRN CCOC(=O)CSCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 ZINC000008319556 204271936 /nfs/dbraw/zinc/27/19/36/204271936.db2.gz PFDPLIYHUCQBDP-UHFFFAOYSA-N 0 0 385.489 3.260 40 30 GGEBRN N#Cc1ccc(F)c(COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000010892045 204340123 /nfs/dbraw/zinc/34/01/23/204340123.db2.gz QFTKMCISDXLNET-UHFFFAOYSA-N 0 0 384.382 3.432 40 30 GGEBRN Cc1ccccc1/N=C1\SCCN1C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12 ZINC000012864750 204458300 /nfs/dbraw/zinc/45/83/00/204458300.db2.gz BSTZCPZBKYLTHV-CJGIQCGSSA-N 0 0 375.519 3.012 40 30 GGEBRN C[C@H](NC(=O)CN1C(=O)CS/C1=C\C(=O)C(C)(C)C)c1ccc(F)cc1 ZINC000023714316 204811884 /nfs/dbraw/zinc/81/18/84/204811884.db2.gz SAVMREVCGWYTMV-PGQWVYTBSA-N 0 0 378.469 3.035 40 30 GGEBRN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cc3c(s2)CCC3)CC1 ZINC000040080503 204869414 /nfs/dbraw/zinc/86/94/14/204869414.db2.gz VVFXBJPAELJBFG-UHFFFAOYSA-N 0 0 394.456 3.319 40 30 GGEBRN COc1ccc2nc(NCCNC(=O)c3c(F)cccc3F)c(C#N)cc2c1 ZINC000035313921 204984241 /nfs/dbraw/zinc/98/42/41/204984241.db2.gz SBRLVCBANNWRIO-UHFFFAOYSA-N 0 0 382.370 3.235 40 30 GGEBRN CCc1cc(C#N)c(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)s1 ZINC000059829131 205179852 /nfs/dbraw/zinc/17/98/52/205179852.db2.gz IQPIEUSWZKETKY-CYBMUJFWSA-N 0 0 399.472 3.191 40 30 GGEBRN CN(Cc1ccc(C#N)cc1)C(=O)NC[C@@H]1CCCCN1C(=O)OC(C)(C)C ZINC000069245635 205272143 /nfs/dbraw/zinc/27/21/43/205272143.db2.gz CBMGCJRYANXJEU-SFHVURJKSA-N 0 0 386.496 3.489 40 30 GGEBRN CN(Cc1ccc(C#N)cc1)C(=O)NC[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000069245633 205272478 /nfs/dbraw/zinc/27/24/78/205272478.db2.gz CBMGCJRYANXJEU-GOSISDBHSA-N 0 0 386.496 3.489 40 30 GGEBRN C=CCN1C(=O)/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)SC1=S ZINC000006295711 205664118 /nfs/dbraw/zinc/66/41/18/205664118.db2.gz LTRDITQZWCJQRO-UKTHLTGXSA-N 0 0 382.488 3.066 40 30 GGEBRN CC1CCN(C(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)CC1 ZINC000001354948 205710681 /nfs/dbraw/zinc/71/06/81/205710681.db2.gz MQFNAHDULTUURT-UHFFFAOYSA-N 0 0 383.473 3.228 40 30 GGEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000014608159 205895917 /nfs/dbraw/zinc/89/59/17/205895917.db2.gz AHGMVWBFMMRGOO-SGTLLEGYSA-N 0 0 377.360 3.195 40 30 GGEBRN CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C ZINC000118940147 205910500 /nfs/dbraw/zinc/91/05/00/205910500.db2.gz HYPKNITXJMDRAR-MPOGTKMKSA-N 0 0 390.520 3.270 40 30 GGEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3ccccc3)n2)o1 ZINC000223665521 206004264 /nfs/dbraw/zinc/00/42/64/206004264.db2.gz CEUIHZRQQGEJMQ-UHFFFAOYSA-N 0 0 380.429 3.193 40 30 GGEBRN Cc1nn(Cn2ccc(C(=O)Nc3ccc(C#N)cc3)n2)c(C)c1Br ZINC000027973386 206024522 /nfs/dbraw/zinc/02/45/22/206024522.db2.gz ZEDRDPFHDWNVRC-UHFFFAOYSA-N 0 0 399.252 3.089 40 30 GGEBRN Cc1cc(C)c(NC(=O)CN(C)CCC(=O)Nc2ccccc2C#N)c(C)c1 ZINC000028896309 206050085 /nfs/dbraw/zinc/05/00/85/206050085.db2.gz MNCNFGWWICBYJB-UHFFFAOYSA-N 0 0 378.476 3.383 40 30 GGEBRN CC(=O)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)cc1C#N ZINC000225772793 206074083 /nfs/dbraw/zinc/07/40/83/206074083.db2.gz JNEOURBXAITMCT-UHFFFAOYSA-N 0 0 378.428 3.479 40 30 GGEBRN CC(=O)Oc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c(C#N)c1 ZINC000225776702 206075326 /nfs/dbraw/zinc/07/53/26/206075326.db2.gz FMZFHPFRLCIYGC-UHFFFAOYSA-N 0 0 382.391 3.310 40 30 GGEBRN CC(=O)Oc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1C#N ZINC000225776727 206075396 /nfs/dbraw/zinc/07/53/96/206075396.db2.gz OLGSHPULORRJAV-UHFFFAOYSA-N 0 0 382.391 3.310 40 30 GGEBRN CC(=O)Oc1ccc(NC(=O)C2(c3ccccc3F)CCOCC2)cc1C#N ZINC000225775353 206075824 /nfs/dbraw/zinc/07/58/24/206075824.db2.gz 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C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1 ZINC000008554493 564249890 /nfs/dbraw/zinc/24/98/90/564249890.db2.gz MAHYHUWBMAWRBT-UHFFFAOYSA-N 0 0 389.249 3.382 40 30 GGEBRN C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2cccc(C#N)c2)C1=O ZINC000008634852 564250718 /nfs/dbraw/zinc/25/07/18/564250718.db2.gz YLHYQFKAVZFBEI-SFHVURJKSA-N 0 0 384.233 3.288 40 30 GGEBRN N#CCCN(C(=O)COC(=O)c1cc(Cl)nc(Cl)c1)c1ccccc1 ZINC000009476825 564252852 /nfs/dbraw/zinc/25/28/52/564252852.db2.gz XVPDMAROEDHDPY-UHFFFAOYSA-N 0 0 378.215 3.492 40 30 GGEBRN CN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1C#N ZINC000012981532 564273562 /nfs/dbraw/zinc/27/35/62/564273562.db2.gz VEPOZUUANVKYAA-UHFFFAOYSA-N 0 0 398.271 3.124 40 30 GGEBRN COc1ccc(CN/N=C/c2ccccc2I)cc1OC ZINC000020195954 564305139 /nfs/dbraw/zinc/30/51/39/564305139.db2.gz PVMVDMZTPKMUQF-YBFXNURJSA-N 0 0 396.228 3.432 40 30 GGEBRN N#Cc1ccc(OCCOC(=O)COc2ccc(F)cc2Br)cc1 ZINC000022157329 564314166 /nfs/dbraw/zinc/31/41/66/564314166.db2.gz FOZOAHPHQUZVMA-UHFFFAOYSA-N 0 0 394.196 3.461 40 30 GGEBRN C=CCNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000033713596 564414280 /nfs/dbraw/zinc/41/42/80/564414280.db2.gz GFDHZIQECXICFZ-UHFFFAOYSA-N 0 0 378.881 3.146 40 30 GGEBRN C/C(=N/NC(=S)Nc1ccc(C)c(C)c1)c1ccc(S(C)(=O)=O)cc1 ZINC000040161951 564426939 /nfs/dbraw/zinc/42/69/39/564426939.db2.gz XJHLTUMGNUMGSO-ZHZULCJRSA-N 0 0 375.519 3.418 40 30 GGEBRN C=C(Br)CNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 ZINC000058004189 564678015 /nfs/dbraw/zinc/67/80/15/564678015.db2.gz JMEOVUUBUNLWKN-UHFFFAOYSA-N 0 0 389.228 3.441 40 30 GGEBRN O=[N+]([O-])c1ccc(N=NCc2cc(Br)c(N3CCCC3)o2)nc1 ZINC000059248750 564692824 /nfs/dbraw/zinc/69/28/24/564692824.db2.gz CMRPHCHYGGZEEY-RQZCQDPDSA-N 0 0 380.202 3.392 40 30 GGEBRN O=C([O-])c1ccc(C/[NH+]=C/c2cc(Br)c(N3CCOCC3)o2)cc1 ZINC000059678281 564693370 /nfs/dbraw/zinc/69/33/70/564693370.db2.gz CMVHTUVQOLEQES-YBFXNURJSA-N 0 0 393.237 3.196 40 30 GGEBRN O=C1C(Cl)=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(Cl)=C1Cl ZINC000100565060 564914783 /nfs/dbraw/zinc/91/47/83/564914783.db2.gz CEXPDKIIXFKLHF-CXUHLZMHSA-N 0 0 395.607 3.119 40 30 GGEBRN COc1ccc(NC(=O)COc2ccc(/C=N\O)cc2Br)cc1 ZINC000105570936 564968900 /nfs/dbraw/zinc/96/89/00/564968900.db2.gz OHJPYRVORNUPIF-NVMNQCDNSA-N 0 0 379.210 3.283 40 30 GGEBRN N#CC1(C#N)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000218211487 565898455 /nfs/dbraw/zinc/89/84/55/565898455.db2.gz KTTKEXCZMJZMOW-HZPDHXFCSA-N 0 0 387.258 3.422 40 30 GGEBRN N#C[C@@]1(CO)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218434489 565899697 /nfs/dbraw/zinc/89/96/97/565899697.db2.gz RHKZGZVVHFEOJX-IXDOHACOSA-N 0 0 382.268 3.435 40 30 GGEBRN COc1cc2c(cc1OC)C(=NNc1ccc(Br)cc1)C(=O)N2 ZINC000223736495 565908938 /nfs/dbraw/zinc/90/89/38/565908938.db2.gz XXVDXMOUTRPAMI-UHFFFAOYSA-N 0 0 376.210 3.235 40 30 GGEBRN C=CCNC(=O)c1cc(NS(=O)(=O)c2ccc(OC)cc2)ccc1Cl ZINC000224068657 565910028 /nfs/dbraw/zinc/91/00/28/565910028.db2.gz HKHREJUIWHTFMI-UHFFFAOYSA-N 0 0 380.853 3.065 40 30 GGEBRN 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N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)N4CCCC4)cs3)n2)C1 ZINC000585294302 570263438 /nfs/dbraw/zinc/26/34/38/570263438.db2.gz PHBCTRHPOGIKTE-OAHLLOKOSA-N 0 0 396.520 3.221 40 30 GGEBRN CN(C)c1cc2c(cc1O)N(C1=CC(=O)C(N(C)C)=CC1=O)c1ccccc1N2 ZINC000001562527 570264860 /nfs/dbraw/zinc/26/48/60/570264860.db2.gz YACDTSRHYYGKSW-UHFFFAOYSA-N 0 0 390.443 3.135 40 30 GGEBRN CN(C)c1ccc([C@H](C#N)NCCCN[C@H](C#N)c2ccc(N(C)C)cc2)cc1 ZINC000001615563 570265997 /nfs/dbraw/zinc/26/59/97/570265997.db2.gz HMLWEEUZLYKLMM-ZRZAMGCNSA-N 0 0 390.535 3.217 40 30 GGEBRN Cc1cc(N(CCC#N)CCC#N)ccc1/C=C1/N=C(c2ccccc2)N(N)C1=O ZINC000001626597 570266412 /nfs/dbraw/zinc/26/64/12/570266412.db2.gz ZRVUJGRCXDPKOE-LTGZKZEYSA-N 0 0 398.470 3.132 40 30 GGEBRN CC(C)CNC(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1 ZINC000585295054 570275338 /nfs/dbraw/zinc/27/53/38/570275338.db2.gz YLKJNAFAKJMCGS-UHFFFAOYSA-N 0 0 398.536 3.370 40 30 GGEBRN CC(C)CNC(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1 ZINC000585295069 570278033 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/nfs/dbraw/zinc/36/48/64/1433364864.db2.gz BELIIZMYMRWROS-HKBOAZHASA-N 0 0 399.468 3.210 40 30 GGEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218347751 1433364989 /nfs/dbraw/zinc/36/49/89/1433364989.db2.gz WKLDVYBFXBQCAH-SVFBPWRDSA-N 0 0 383.469 3.262 40 30 GGEBRN C=CCOc1ccc2ccccc2c1C=C1C(=O)NC(=S)N(CC=C)C1=O ZINC000230516079 1433373029 /nfs/dbraw/zinc/37/30/29/1433373029.db2.gz YYPCNXXRXPJSDX-GHRIWEEISA-N 0 0 378.453 3.217 40 30 GGEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)cc1 ZINC000252513874 1433863394 /nfs/dbraw/zinc/86/33/94/1433863394.db2.gz AMPWPPVNXAQBOG-SFHLNBCPSA-N 0 0 383.469 3.316 40 30 GGEBRN CCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000252514097 1433863396 /nfs/dbraw/zinc/86/33/96/1433863396.db2.gz BELIIZMYMRWROS-NJDAHSKKSA-N 0 0 399.468 3.210 40 30 GGEBRN C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=O)C1=CC[C@H]2c1ccc(=O)oc1 ZINC000253499006 1433868171 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3.324 40 30 GGEBRN O=C(C=CNCC(=O)c1ccccc1)c1ccc(I)cc1 ZINC000016476555 230895880 /nfs/dbraw/zinc/89/58/80/230895880.db2.gz KIMIGWWAZNLFEU-KHPPLWFESA-N 0 0 391.208 3.460 40 30 GGEBRN CC[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409359033 529386083 /nfs/dbraw/zinc/38/60/83/529386083.db2.gz MNIBVKUIPAPGBX-GFCCVEGCSA-N 0 0 382.376 3.070 40 30 GGEBRN Cc1ccc(N(CCCC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 ZINC000408678899 231093675 /nfs/dbraw/zinc/09/36/75/231093675.db2.gz JKCNPATVVSGIHG-UHFFFAOYSA-N 0 0 385.489 3.246 40 30 GGEBRN CCn1c2ccccc2nc1[N-][NH+]=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000408692110 231095292 /nfs/dbraw/zinc/09/52/92/231095292.db2.gz DPUYZUAFVXHSKR-STZFKDTASA-N 0 0 394.435 3.247 40 30 GGEBRN O=C(ON1C(=O)c2cccc3c(Br)ccc(c32)C1=O)C(F)(F)F ZINC000408720698 231104484 /nfs/dbraw/zinc/10/44/84/231104484.db2.gz WVROZSCPDIJTHZ-UHFFFAOYSA-N 0 0 388.095 3.219 40 30 GGEBRN Cc1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccccc3)o2)c([N+](=O)[O-])c1 ZINC000408888171 231124745 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GGEBRN COc1cc(OC)c([N+](=O)[O-])cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F ZINC000409030228 231149169 /nfs/dbraw/zinc/14/91/69/231149169.db2.gz CNUPCROTXCTESV-SDPNRITHSA-N 0 0 393.215 3.326 40 30 GGEBRN COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OC(C)=O ZINC000409033649 231149474 /nfs/dbraw/zinc/14/94/74/231149474.db2.gz FYKYPPCWFDRKJE-MPUCSWFWSA-N 0 0 376.228 3.334 40 30 GGEBRN COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c([N+](=O)[O-])cc1OC ZINC000409043471 231150304 /nfs/dbraw/zinc/15/03/04/231150304.db2.gz FLOGOFJASKMUJV-SDPNRITHSA-N 0 0 393.215 3.326 40 30 GGEBRN O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1N1CCOCC1 ZINC000408930739 231132158 /nfs/dbraw/zinc/13/21/58/231132158.db2.gz BKOKMFUFLKHBOQ-CJLVFECKSA-N 0 0 396.447 3.019 40 30 GGEBRN NC(=S)N/N=C\c1c(Oc2nc(Cl)ncc2F)ccc2ccccc21 ZINC000409063268 231153486 /nfs/dbraw/zinc/15/34/86/231153486.db2.gz JSUMFILXSSSRAR-YXSASFKJSA-N 0 0 375.816 3.382 40 30 GGEBRN Cn1cccc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O ZINC000409088367 231157111 /nfs/dbraw/zinc/15/71/11/231157111.db2.gz LHRJLQYLFMLIPC-DOZOSFQVSA-N 0 0 382.489 3.096 40 30 GGEBRN Cc1cccc(NC(=O)COc2ccc(C=NN3C(=O)CSC3=S)cc2)c1 ZINC000409328411 231189726 /nfs/dbraw/zinc/18/97/26/231189726.db2.gz UTBXZTNCIPOCIZ-JMIUGGIZSA-N 0 0 399.497 3.207 40 30 GGEBRN Cc1ccc(NC(=O)COc2ccc(C=NN3C(=O)CSC3=S)cc2)cc1 ZINC000409343634 231192433 /nfs/dbraw/zinc/19/24/33/231192433.db2.gz FGUIMESKFFEYGI-JMIUGGIZSA-N 0 0 399.497 3.207 40 30 GGEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1c[nH]c2ccc(Br)cc12 ZINC000409341133 231192936 /nfs/dbraw/zinc/19/29/36/231192936.db2.gz CXIYPBATJJXKIY-UHFFFAOYSA-N 0 0 383.205 3.228 40 30 GGEBRN Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 ZINC000409408105 231202133 /nfs/dbraw/zinc/20/21/33/231202133.db2.gz IPSJBYFZEOJVHO-INIZCTEOSA-N 0 0 385.489 3.163 40 30 GGEBRN CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccccc1F)S(C)(=O)=O ZINC000220591519 529620403 /nfs/dbraw/zinc/62/04/03/529620403.db2.gz FVPOHIPDRHRXTR-QGZVFWFLSA-N 0 0 389.452 3.075 40 30 GGEBRN CCc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 ZINC000220270398 529662608 /nfs/dbraw/zinc/66/26/08/529662608.db2.gz PTADFTKXZQQABX-OAHLLOKOSA-N 0 0 385.489 3.108 40 30 GGEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O ZINC000409305841 529748493 /nfs/dbraw/zinc/74/84/93/529748493.db2.gz NQHJUXZIOHMNCG-UHFFFAOYSA-N 0 0 388.221 3.015 40 30 GGEBRN CN(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000000795077 529785593 /nfs/dbraw/zinc/78/55/93/529785593.db2.gz UICLVEDAOHWFEU-VQIMIIECSA-N 0 0 396.443 3.103 40 30 GGEBRN CN(C)c1ccc([N+](=O)[O-])cc1/C=N/n1cnc2sc3c(c2c1=O)CCCC3 ZINC000408996556 529785885 /nfs/dbraw/zinc/78/58/85/529785885.db2.gz ISUTXPZNMDXVNK-UFFVCSGVSA-N 0 0 397.460 3.193 40 30 GGEBRN CN(C)c1nc(N=NCc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc(F)cc2)n1 ZINC000408720848 529803157 /nfs/dbraw/zinc/80/31/57/529803157.db2.gz FRFSVCIHORFBMU-RGVLZGJSSA-N 0 0 396.386 3.175 40 30 GGEBRN CN1CCc2c(C#N)c(NC(=O)Cn3cc(C=O)c4ccccc43)sc2C1 ZINC000408581473 529811799 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ZINC000024980740 564334288 /nfs/dbraw/zinc/33/42/88/564334288.db2.gz GRLDRLIIEGFILT-UHFFFAOYSA-N 0 0 379.247 3.114 40 30 GGEBRN COC(=O)c1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1 ZINC000059249495 564692357 /nfs/dbraw/zinc/69/23/57/564692357.db2.gz RISJBVDNTQQPGV-YBFXNURJSA-N 0 0 393.237 3.416 40 30 GGEBRN CCS(=O)(=O)c1c[nH]c(=S)c(C#N)c1-c1ccc(Br)cc1 ZINC000096510087 564902283 /nfs/dbraw/zinc/90/22/83/564902283.db2.gz ROZJUJILJQZFOH-UHFFFAOYSA-N 0 0 383.292 3.465 40 30 GGEBRN N#C[C@@]1(C=O)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218211755 565898321 /nfs/dbraw/zinc/89/83/21/565898321.db2.gz SNTUKNOLCVFLLZ-YESZJQIVSA-N 0 0 390.258 3.098 40 30 GGEBRN N#CC1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000218211565 565898571 /nfs/dbraw/zinc/89/85/71/565898571.db2.gz KTTKEXCZMJZMOW-JKSUJKDBSA-N 0 0 387.258 3.422 40 30 GGEBRN C=CCN(Cc1ccc(C(=O)NC)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224480485 565911379 /nfs/dbraw/zinc/91/13/79/565911379.db2.gz CYGNSQYMWHVGRM-UHFFFAOYSA-N 0 0 378.881 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COC(=O)COc1c(Cl)cc(/C=N/NCc2ccccc2OC)cc1OC ZINC000020761545 570281149 /nfs/dbraw/zinc/28/11/49/570281149.db2.gz JQQFLRRSTMQNTD-UFFVCSGVSA-N 0 0 392.839 3.033 40 30 GGEBRN COc1cc(C=Nn2c(C)n[nH]c2=S)ccc1OCC(=O)Nc1ccccc1 ZINC000041224159 570287899 /nfs/dbraw/zinc/28/78/99/570287899.db2.gz XTIKNECHBCPMBY-RGVLZGJSSA-N 0 0 397.460 3.157 40 30 GGEBRN O=S(=O)(c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1)N1CCOCC1 ZINC000002707807 570295604 /nfs/dbraw/zinc/29/56/04/570295604.db2.gz VPBAYMFXFHGSIY-PXLXIMEGSA-N 0 0 396.468 3.317 40 30 GGEBRN O=C1Nc2c(cc(Cl)cc2Cl)/C1=N\N1CCN(Cc2ccccc2)CC1 ZINC000021487213 570296837 /nfs/dbraw/zinc/29/68/37/570296837.db2.gz ZSXCCNPSKDUKSG-UHFFFAOYSA-N 0 0 389.286 3.467 40 30 GGEBRN Cc1cccc(CO[C@H]2CSC3(CN(C(=O)c4cccc(C#N)c4)C3)C2)n1 ZINC000575403409 570301412 /nfs/dbraw/zinc/30/14/12/570301412.db2.gz KCROIJRXWYXKPT-LJQANCHMSA-N 0 0 379.485 3.179 40 30 GGEBRN Cc1nc(CO[C@@H]2CSC3(CN(C(=O)c4cccc(C#N)c4)C3)C2)cs1 ZINC000575404924 570301684 /nfs/dbraw/zinc/30/16/84/570301684.db2.gz 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ZINC000306123829 570311774 /nfs/dbraw/zinc/31/17/74/570311774.db2.gz AXZXYEPRTIVCHQ-KUHUBIRLSA-N 0 0 387.530 3.157 40 30 GGEBRN C=CCN1CC[C@]2(CN(C(=O)c3ccc(C)s3)C[C@H]2c2nccs2)C1=O ZINC000306123828 570312068 /nfs/dbraw/zinc/31/20/68/570312068.db2.gz AXZXYEPRTIVCHQ-IFXJQAMLSA-N 0 0 387.530 3.157 40 30 GGEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)c1cccs1)OCO3 ZINC000035311921 570323168 /nfs/dbraw/zinc/32/31/68/570323168.db2.gz HGDZASDWDZGJDA-UHFFFAOYSA-N 0 0 380.429 3.129 40 30 GGEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3cccc(F)c3)n2)o1 ZINC000223678072 570323891 /nfs/dbraw/zinc/32/38/91/570323891.db2.gz BTGLTGSDJLNJTM-UHFFFAOYSA-N 0 0 398.419 3.332 40 30 GGEBRN C=CCNC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000022277890 570330675 /nfs/dbraw/zinc/33/06/75/570330675.db2.gz SCHUHKBTPGRMOG-UHFFFAOYSA-N 0 0 392.908 3.454 40 30 GGEBRN C/C(=N\OCC(=O)OCC(=O)c1cc(C)ccc1C)c1ccc2c(c1)OCO2 ZINC000007442254 570335650 /nfs/dbraw/zinc/33/56/50/570335650.db2.gz WWPCGJLANABTIH-PXLXIMEGSA-N 0 0 383.400 3.199 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ILCKTEFFKTZBLQ-UHFFFAOYSA-N 0 0 376.474 3.394 40 30 GGEBRN CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218347683 1433365003 /nfs/dbraw/zinc/36/50/03/1433365003.db2.gz WKLDVYBFXBQCAH-DYXWJJEUSA-N 0 0 383.469 3.262 40 30 GGEBRN COc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)c(C#N)c1 ZINC000225771116 1433368115 /nfs/dbraw/zinc/36/81/15/1433368115.db2.gz UDPKHTGNAGZQTN-UHFFFAOYSA-N 0 0 381.388 3.162 40 30 GGEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000242581718 1433446639 /nfs/dbraw/zinc/44/66/39/1433446639.db2.gz OCMVOPBDXUPHRP-ZHALLVOQSA-N 0 0 389.860 3.353 40 30 GGEBRN COC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000242574922 1433446676 /nfs/dbraw/zinc/44/66/76/1433446676.db2.gz NJQGPLXKYRZMEI-GUDVDZBRSA-N 0 0 391.876 3.445 40 30 GGEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000242581717 1433446824 /nfs/dbraw/zinc/44/68/24/1433446824.db2.gz OCMVOPBDXUPHRP-YQVWRLOYSA-N 0 0 389.860 3.353 40 30 GGEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000242548626 1433446858 /nfs/dbraw/zinc/44/68/58/1433446858.db2.gz LPWLGDPEPPTFOT-ZHALLVOQSA-N 0 0 389.860 3.353 40 30 GGEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(CC)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000242701692 1433447096 /nfs/dbraw/zinc/44/70/96/1433447096.db2.gz WKLDVYBFXBQCAH-QKNQBKEWSA-N 0 0 383.469 3.262 40 30 GGEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000252514074 1433863380 /nfs/dbraw/zinc/86/33/80/1433863380.db2.gz BCCYQJWVJNWMJZ-QKNQBKEWSA-N 0 0 399.468 3.016 40 30 GGEBRN Cc1cc(C)cc(-n2nc(C#N)c(N3CCN(c4ccccc4F)CC3)n2)c1 ZINC000256046394 1433892963 /nfs/dbraw/zinc/89/29/63/1433892963.db2.gz FOZBGIHJDGTZAL-UHFFFAOYSA-N 0 0 376.439 3.222 40 30 GGEBRN CCc1ccccc1-n1nc(C#N)c(N2CCN(c3ccccc3F)CC2)n1 ZINC000256045792 1433892987 /nfs/dbraw/zinc/89/29/87/1433892987.db2.gz BAGOAFSBLKSNIL-UHFFFAOYSA-N 0 0 376.439 3.167 40 30 GGEBRN N#Cc1nn(-c2ccccc2C(F)(F)F)nc1N1CCN(c2ccccc2)CC1 ZINC000256049209 1433893036 /nfs/dbraw/zinc/89/30/36/1433893036.db2.gz YVFHBPHDBXXCJX-UHFFFAOYSA-N 0 0 398.392 3.484 40 30 GGEBRN CCOc1ccccc1-n1nc(C#N)c(N2CCN(c3ccccc3F)CC2)n1 ZINC000256046404 1433893038 /nfs/dbraw/zinc/89/30/38/1433893038.db2.gz FRLDFRQLIAREPF-UHFFFAOYSA-N 0 0 392.438 3.003 40 30 GGEBRN Cc1ccc(-n2nc(C#N)c(N3CCN(c4ccccc4F)CC3)n2)cc1C ZINC000256048304 1433893040 /nfs/dbraw/zinc/89/30/40/1433893040.db2.gz SBIJITRGAXTUSI-UHFFFAOYSA-N 0 0 376.439 3.222 40 30 GGEBRN Cc1ccc(-n2nc(C#N)c(N3CCN(c4ccccc4F)CC3)n2)c(C)c1 ZINC000256045853 1433893044 /nfs/dbraw/zinc/89/30/44/1433893044.db2.gz BIMOUQORPPCKDF-UHFFFAOYSA-N 0 0 376.439 3.222 40 30 GGEBRN COc1cccc(Nc2nnc(SCC(=O)NC3(C#N)CCCC3)s2)c1 ZINC000004503553 230835363 /nfs/dbraw/zinc/83/53/63/230835363.db2.gz GLJDTXLTJCNPPU-UHFFFAOYSA-N 0 0 389.506 3.335 40 30 GGEBRN Cc1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C ZINC000006545651 230849270 /nfs/dbraw/zinc/84/92/70/230849270.db2.gz WOARZFIHKXHIJZ-UHFFFAOYSA-N 0 0 386.433 3.234 40 30 GGEBRN Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000013038811 230883415 /nfs/dbraw/zinc/88/34/15/230883415.db2.gz CVGUVWAJTKSHFE-UHFFFAOYSA-N 0 0 385.489 3.498 40 30 GGEBRN Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1 ZINC000097029681 231002110 /nfs/dbraw/zinc/00/21/10/231002110.db2.gz SORXXEYFOUOFLY-SFHVURJKSA-N 0 0 397.500 3.101 40 30 GGEBRN N#Cc1nccnc1N1CCC(CNC(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000206603074 231029605 /nfs/dbraw/zinc/02/96/05/231029605.db2.gz LNFLVCRUDGEZBU-UHFFFAOYSA-N 0 0 390.274 3.301 40 30 GGEBRN N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1 ZINC000106708941 231018708 /nfs/dbraw/zinc/01/87/08/231018708.db2.gz YXWWPOOMJSWCQR-ATVHPVEESA-N 0 0 393.424 3.264 40 30 GGEBRN N#Cc1cc(N)c(N2CCN(c3ccccc3)CC2)n1Cc1ccccc1F ZINC000225870508 231035979 /nfs/dbraw/zinc/03/59/79/231035979.db2.gz TUHFPEUQZCWYRV-UHFFFAOYSA-N 0 0 375.451 3.456 40 30 GGEBRN COc1ccc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc1[N+](=O)[O-] ZINC000408719212 231104722 /nfs/dbraw/zinc/10/47/22/231104722.db2.gz NBGVWNHSEBCNKX-KEBDBYFISA-N 0 0 398.444 3.444 40 30 GGEBRN N#Cc1c2c(sc1NC(=S)NC(=O)c1ccc3c(c1)OCCO3)CCC2 ZINC000408622216 231084023 /nfs/dbraw/zinc/08/40/23/231084023.db2.gz OPYVZPKEXBLZAP-UHFFFAOYSA-N 0 0 385.470 3.006 40 30 GGEBRN CCC1N=NC(=S)N1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408860928 231122952 /nfs/dbraw/zinc/12/29/52/231122952.db2.gz IRSWJXHSMDNASF-YBFXNURJSA-N 0 0 383.433 3.499 40 30 GGEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(N)=O)cc3)S2)cc1C ZINC000408904712 231127671 /nfs/dbraw/zinc/12/76/71/231127671.db2.gz NKUUYBRMDLQRLS-YVLHZVERSA-N 0 0 381.457 3.059 40 30 GGEBRN O=[N+]([O-])c1ccc(NN=Cc2ccc(O)c(I)c2)cc1 ZINC000408905327 231128218 /nfs/dbraw/zinc/12/82/18/231128218.db2.gz XHFNXHGDNCVDRM-OVCLIPMQSA-N 0 0 383.145 3.351 40 30 GGEBRN Fc1ccccc1CN=Nc1nc2nonc2nc1Nc1cccc(Cl)c1 ZINC000408734921 231108207 /nfs/dbraw/zinc/10/82/07/231108207.db2.gz HHZSWKZTZWOIQL-AWQFTUOYSA-N 0 0 383.774 3.417 40 30 GGEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1I ZINC000408750731 231111730 /nfs/dbraw/zinc/11/17/30/231111730.db2.gz RAKPFIOVPARESA-APSNUPSMSA-N 0 0 398.160 3.049 40 30 GGEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc(N(C)C)cc2)cc1 ZINC000408953912 231135071 /nfs/dbraw/zinc/13/50/71/231135071.db2.gz QOPAGZRFAYZKME-RCCKNPSSSA-N 0 0 382.489 3.164 40 30 GGEBRN Cc1ccc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1C ZINC000408961483 231136262 /nfs/dbraw/zinc/13/62/62/231136262.db2.gz CMFWRKXNVOLRCB-DDOGFQLYSA-N 0 0 395.484 3.401 40 30 GGEBRN Cc1cc(/C=N\c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408965199 231137579 /nfs/dbraw/zinc/13/75/79/231137579.db2.gz HGEFNDCRVQNPGR-MTJSOVHGSA-N 0 0 398.444 3.400 40 30 GGEBRN O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+][N-]c2nc3ccccc3s2)c1 ZINC000408999989 231144903 /nfs/dbraw/zinc/14/49/03/231144903.db2.gz WMDBNAVHEYHNJC-XDHOZWIPSA-N 0 0 383.433 3.487 40 30 GGEBRN O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+][N-]c2ccc(C(F)(F)F)cn2)c1 ZINC000409066604 231154283 /nfs/dbraw/zinc/15/42/83/231154283.db2.gz PCKQHWHWAJBXIU-YVNNLAQVSA-N 0 0 395.341 3.291 40 30 GGEBRN COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1I ZINC000409086182 231156892 /nfs/dbraw/zinc/15/68/92/231156892.db2.gz GGEIJULXQZDXMK-LZYBPNLTSA-N 0 0 398.160 3.049 40 30 GGEBRN N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)c(F)c1 ZINC000409201779 231178999 /nfs/dbraw/zinc/17/89/99/231178999.db2.gz OBBSJGPBDVIACZ-UHFFFAOYSA-N 0 0 377.169 3.255 40 30 GGEBRN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 ZINC000409235907 231185627 /nfs/dbraw/zinc/18/56/27/231185627.db2.gz CYFQGPSYYINKSP-LZYBPNLTSA-N 0 0 381.388 3.372 40 30 GGEBRN O=C1CSC(=S)N1/N=C\c1cccc(Oc2nc(Cl)ncc2F)c1 ZINC000409334746 231191901 /nfs/dbraw/zinc/19/19/01/231191901.db2.gz XMCUFPOVCAGWIT-DVZOWYKESA-N 0 0 382.829 3.256 40 30 GGEBRN COc1ccc(-c2ccc(C=NN3C(=O)CSC3=S)o2)c([N+](=O)[O-])c1 ZINC000409338208 231192099 /nfs/dbraw/zinc/19/20/99/231192099.db2.gz FSWKSSKJTGUCCP-APSNUPSMSA-N 0 0 377.403 3.058 40 30 GGEBRN Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1C ZINC000409411252 231202419 /nfs/dbraw/zinc/20/24/19/231202419.db2.gz VGQADMRNRYNIQQ-INIZCTEOSA-N 0 0 385.489 3.163 40 30 GGEBRN Cc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1C ZINC000409411253 231202503 /nfs/dbraw/zinc/20/25/03/231202503.db2.gz VGQADMRNRYNIQQ-MRXNPFEDSA-N 0 0 385.489 3.163 40 30 GGEBRN COCc1cc(C)nc(SCC(=O)Nc2ccc(Cl)cc2O)c1C#N ZINC000409411327 231202862 /nfs/dbraw/zinc/20/28/62/231202862.db2.gz GFXPQQSWURCLEV-UHFFFAOYSA-N 0 0 377.853 3.498 40 30 GGEBRN CC(=O)Oc1ccc(NC(=O)C2(c3cccc(C)c3)CCOCC2)c(C#N)c1 ZINC000225772759 222696046 /nfs/dbraw/zinc/69/60/46/222696046.db2.gz AOSVQAVWQAVJRD-UHFFFAOYSA-N 0 0 378.428 3.479 40 30 GGEBRN COc1ccc(C2(C(=O)Nc3ccc(OC(C)=O)cc3C#N)CCOCC2)cc1 ZINC000225781651 222696710 /nfs/dbraw/zinc/69/67/10/222696710.db2.gz PCURADYATKBRJU-UHFFFAOYSA-N 0 0 394.427 3.179 40 30 GGEBRN COc1cccc(C=C2SC(=NNc3nc(C)c(C)s3)NC2=O)c1O ZINC000006483811 531525597 /nfs/dbraw/zinc/52/55/97/531525597.db2.gz 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C=CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000219694072 212115300 /nfs/dbraw/zinc/11/53/00/212115300.db2.gz HBKSWYRVFCMRPY-UHFFFAOYSA-N 0 0 394.880 3.164 40 30 GGEBRN C#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCCC[C@H]1C ZINC000226279050 212114667 /nfs/dbraw/zinc/11/46/67/212114667.db2.gz PGBDHZGWIBXRDV-CYBMUJFWSA-N 0 0 382.382 3.381 40 30 GGEBRN C=CCOc1cccc(NC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)c1 ZINC000218280648 212113944 /nfs/dbraw/zinc/11/39/44/212113944.db2.gz CKGFUECHLCNEJO-UHFFFAOYSA-N 0 0 388.489 3.273 40 30 GGEBRN CO[C@H]1CCC[C@@H](C(=O)NC2(C#Cc3ccc(NC(C)=O)nc3)CCCCC2)C1 ZINC000019022669 212104567 /nfs/dbraw/zinc/10/45/67/212104567.db2.gz YOLIZGGYCXGYJY-UXHICEINSA-N 0 0 397.519 3.416 40 30 GGEBRN C=CCn1c2cc(C)sc2c2cnn(CC[C@@H](C)N3CCOCC3)c(=O)c21 ZINC000019125992 212104672 /nfs/dbraw/zinc/10/46/72/212104672.db2.gz ZAXCIBCSFFNTDR-CQSZACIVSA-N 0 0 386.521 3.018 40 30 GGEBRN C=CC[C@]12C[C@@H](COc3ccccc3C(N)=O)OC1=Nc1ccccc1NC2=O ZINC000001609108 212101346 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COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1O ZINC000409134688 533474026 /nfs/dbraw/zinc/47/40/26/533474026.db2.gz XCMXZUPRMIVXGJ-DHDCSXOGSA-N 0 0 388.832 3.455 40 30 GGEBRN COc1cc(Br)c(O)c(C=NN=c2[nH]c3ccccc3n2C)c1 ZINC000408662323 533486990 /nfs/dbraw/zinc/48/69/90/533486990.db2.gz RHOXOOVRVFPJNB-GIJQJNRQSA-N 0 0 375.226 3.496 40 30 GGEBRN COc1cc(Br)cc(CN=Nc2ncccc2[N+](=O)[O-])c1OC ZINC000409073431 533487403 /nfs/dbraw/zinc/48/74/03/533487403.db2.gz YTTFUISNJYSQTO-CAOOACKPSA-N 0 0 381.186 3.216 40 30 GGEBRN COc1cc(C#CC(=O)OC/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000001708301 533493070 /nfs/dbraw/zinc/49/30/70/533493070.db2.gz VQKDDERZYZYUPT-SNAWJCMRSA-N 0 0 396.395 3.049 40 30 GGEBRN COC(=O)COc1ccccc1/C=C1/SC(=Nc2ccc(OC)cc2)NC1=O ZINC000408960717 533571055 /nfs/dbraw/zinc/57/10/55/533571055.db2.gz IAROZOFXDZJXPW-GZTJUZNOSA-N 0 0 398.440 3.139 40 30 GGEBRN COC(=O)COc1ccccc1/C=C1/SC(=Nc2ccc(C)cc2)NC1=O ZINC000408961817 533571358 /nfs/dbraw/zinc/57/13/58/533571358.db2.gz ODHHZNIUKORHRR-GZTJUZNOSA-N 0 0 382.441 3.438 40 30 GGEBRN N#Cc1ccc(N2Cc3ccccc3C3(CCN(c4cnccn4)CC3)C2)nc1 ZINC000096242561 136185559 /nfs/dbraw/zinc/18/55/59/136185559.db2.gz FHEAADRSBRXHAE-UHFFFAOYSA-N 0 0 382.471 3.302 40 30 GGEBRN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)CCCC3)C1=O ZINC000021704961 221538511 /nfs/dbraw/zinc/53/85/11/221538511.db2.gz JBLXPESQPUKWII-QHCPKHFHSA-N 0 0 387.439 3.087 40 30 GGEBRN COc1ccc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc1OC(F)F ZINC000023987186 221606140 /nfs/dbraw/zinc/60/61/40/221606140.db2.gz IQKVUGYMUADTCQ-XYOKQWHBSA-N 0 0 380.368 3.350 40 30 GGEBRN CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1c1nc(C#N)c(NCCN2CCOCC2)o1 ZINC000027562288 221655474 /nfs/dbraw/zinc/65/54/74/221655474.db2.gz WRKOWFGIIUZZAU-FZMZJTMJSA-N 0 0 385.295 3.349 40 30 GGEBRN N#Cc1cccc(OCC(=O)NCCc2ccc(F)c(Br)c2)c1 ZINC000055865989 222024361 /nfs/dbraw/zinc/02/43/61/222024361.db2.gz ZIFSPGWRHPOBRC-UHFFFAOYSA-N 0 0 377.213 3.198 40 30 GGEBRN C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1 ZINC000057124063 222028168 /nfs/dbraw/zinc/02/81/68/222028168.db2.gz MJJWFEXCCWQWAM-UHFFFAOYSA-N 0 0 376.434 3.019 40 30 GGEBRN CCc1cc(C#N)c(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3OC)C2)s1 ZINC000059829134 222057564 /nfs/dbraw/zinc/05/75/64/222057564.db2.gz IQPIEUSWZKETKY-ZDUSSCGKSA-N 0 0 399.472 3.191 40 30 GGEBRN COc1ccc2cc(C(=O)N3CCC(Oc4ncccc4C#N)CC3)[nH]c2c1 ZINC000096119300 222383990 /nfs/dbraw/zinc/38/39/90/222383990.db2.gz GLQXNXJYTFJMMD-UHFFFAOYSA-N 0 0 376.416 3.127 40 30 GGEBRN COc1cc(/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC ZINC000100511656 222459714 /nfs/dbraw/zinc/45/97/14/222459714.db2.gz DHPKWEDQAFHLJA-XKZIYDEJSA-N 0 0 381.432 3.261 40 30 GGEBRN CCCCc1ccc(N2/C(=N\C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000100937036 222465121 /nfs/dbraw/zinc/46/51/21/222465121.db2.gz OEJBRXLCMKRGRO-UOOAFGRTSA-N 0 0 394.562 3.431 40 30 GGEBRN C=CCN1C(=O)[C@@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100972541 222465195 /nfs/dbraw/zinc/46/51/95/222465195.db2.gz 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ZINC000001378531 518739972 /nfs/dbraw/zinc/73/99/72/518739972.db2.gz OOFNOKFSQDDKBH-QGZVFWFLSA-N 0 0 388.468 3.106 40 30 GGEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)CC)c1ccc(F)cc1 ZINC000004965226 518741179 /nfs/dbraw/zinc/74/11/79/518741179.db2.gz NRDZIIUNIQMQPV-MRXNPFEDSA-N 0 0 390.484 3.352 40 30 GGEBRN C=CCN(CC(=O)Nc1ccccc1CC)S(=O)(=O)c1ccc(F)cc1 ZINC000072233916 518756741 /nfs/dbraw/zinc/75/67/41/518756741.db2.gz FTTCCEFAPDHTHQ-UHFFFAOYSA-N 0 0 376.453 3.204 40 30 GGEBRN C=CCN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224755859 518805727 /nfs/dbraw/zinc/80/57/27/518805727.db2.gz HBKWLZSDPLUGDO-UHFFFAOYSA-N 0 0 377.378 3.193 40 30 GGEBRN C=CCNC(=O)Nc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 ZINC000058598106 518911088 /nfs/dbraw/zinc/91/10/88/518911088.db2.gz KLEZZIQXYSUNPM-UHFFFAOYSA-N 0 0 392.459 3.369 40 30 GGEBRN C=CCNC(=O)c1cc(N(C)S(=O)(=O)c2ccc(OC)cc2)ccc1Cl ZINC000224348560 518932724 /nfs/dbraw/zinc/93/27/24/518932724.db2.gz OQXNEVZQWAILOD-UHFFFAOYSA-N 0 0 394.880 3.090 40 30 GGEBRN C=CCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000224237392 518934536 /nfs/dbraw/zinc/93/45/36/518934536.db2.gz GVTXGFBJIRLWDP-UHFFFAOYSA-N 0 0 378.881 3.389 40 30 GGEBRN C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cccc(Cl)c2)cc1 ZINC000018009239 518955404 /nfs/dbraw/zinc/95/54/04/518955404.db2.gz ONEKQBKAEGRGBZ-UHFFFAOYSA-N 0 0 378.881 3.077 40 30 GGEBRN C=CCNS(=O)(=O)c1ccc(OC)c(-c2noc(C3CCCCC3)n2)c1 ZINC000033013488 518957441 /nfs/dbraw/zinc/95/74/41/518957441.db2.gz FJTVLUXRZTZZBR-UHFFFAOYSA-N 0 0 377.466 3.257 40 30 GGEBRN C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)cs1 ZINC000005040269 518964008 /nfs/dbraw/zinc/96/40/08/518964008.db2.gz QLSVBGLKBPPENB-QMMMGPOBSA-N 0 0 385.367 3.342 40 30 GGEBRN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(C(C)(C)C)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O ZINC000013566097 518976112 /nfs/dbraw/zinc/97/61/12/518976112.db2.gz RXEFEKFVTCJSBE-ZJBJCVSYSA-N 0 0 384.476 3.197 40 30 GGEBRN C=CCOC(=O)c1nnc2c(-c3ccc(OC)c(OC)c3)c(CC)nn2c1C ZINC000020633793 518979573 /nfs/dbraw/zinc/97/95/73/518979573.db2.gz JRSXHIRFVNHJDG-UHFFFAOYSA-N 0 0 382.420 3.022 40 30 GGEBRN C=CCOc1ccc(Br)cc1/C=C1/SC(NC(C)=O)=NC1=O ZINC000032109964 519019251 /nfs/dbraw/zinc/01/92/51/519019251.db2.gz NPVCRLBFQHAHPM-MDWZMJQESA-N 0 0 381.251 3.120 40 30 GGEBRN C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1 ZINC000055722960 519056628 /nfs/dbraw/zinc/05/66/28/519056628.db2.gz FXJUCUWCAQPMKB-UHFFFAOYSA-N 0 0 386.473 3.288 40 30 GGEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccccc2)S(C)(=O)=O)c1 ZINC000013711644 519056939 /nfs/dbraw/zinc/05/69/39/519056939.db2.gz VGEFRMDGVOGZFB-IBGZPJMESA-N 0 0 388.489 3.435 40 30 GGEBRN C=CCOc1ccccc1CN1CCc2c(nc(N3CCC(C)CC3)[nH]c2=O)C1 ZINC000019496968 519069759 /nfs/dbraw/zinc/06/97/59/519069759.db2.gz ZWRQVZNAIFQEHQ-UHFFFAOYSA-N 0 0 394.519 3.129 40 30 GGEBRN C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1O ZINC000034877212 519126916 /nfs/dbraw/zinc/12/69/16/519126916.db2.gz ATTFUWHCPNNLDY-PDGQHHTCSA-N 0 0 378.453 3.290 40 30 GGEBRN C=CCn1c(-c2ccc(O)c(C(N)=O)c2)cs/c1=N/c1ccc(OC)cc1 ZINC000102962618 519148861 /nfs/dbraw/zinc/14/88/61/519148861.db2.gz CGYPFYLHABZPLX-LSDHQDQOSA-N 0 0 381.457 3.448 40 30 GGEBRN C=CCn1c(SCC(=O)NCCc2ccccc2)nc2sc(C)cc2c1=O ZINC000005017300 519207575 /nfs/dbraw/zinc/20/75/75/519207575.db2.gz GYUKYDSCNAVZMI-UHFFFAOYSA-N 0 0 399.541 3.403 40 30 GGEBRN C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc2c1=O ZINC000003478019 519226313 /nfs/dbraw/zinc/22/63/13/519226313.db2.gz BKZLHLOHQKHUKF-UHFFFAOYSA-N 0 0 381.457 3.322 40 30 GGEBRN C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccccc1 ZINC000058121455 519228997 /nfs/dbraw/zinc/22/89/97/519228997.db2.gz ZGDRTUNCXNMDHM-UHFFFAOYSA-N 0 0 399.501 3.022 40 30 GGEBRN CC(=O)C(=CNc1ccc(Br)cc1)c1nnnn1-c1ccccc1 ZINC000035586100 519353867 /nfs/dbraw/zinc/35/38/67/519353867.db2.gz ZOKAPPIEXKGOAA-LFIBNONCSA-N 0 0 384.237 3.467 40 30 GGEBRN CC(=O)O[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C ZINC000118927860 519757718 /nfs/dbraw/zinc/75/77/18/519757718.db2.gz JPBGWEMFLWGZNK-DNNYETPZSA-N 0 0 390.520 3.029 40 30 GGEBRN CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000118924650 519758022 /nfs/dbraw/zinc/75/80/22/519758022.db2.gz XRXDCBIIKLNRSQ-HJQCKMEQSA-N 0 0 388.504 3.238 40 30 GGEBRN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C ZINC000065739867 519758205 /nfs/dbraw/zinc/75/82/05/519758205.db2.gz XFELGPWPVWOTLJ-IWMHJGDMSA-N 0 0 398.499 3.252 40 30 in-vitro GGEBRN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cccc(NC(=O)c2cccs2)c1 ZINC000006607428 519807715 /nfs/dbraw/zinc/80/77/15/519807715.db2.gz FXNKWEIGJZAHJN-HXUWFJFHSA-N 0 0 399.472 3.212 40 30 GGEBRN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1-c1ccccc1C#N ZINC000006610802 519829082 /nfs/dbraw/zinc/82/90/82/519829082.db2.gz YIFLRTXNRCSDFA-QFIPXVFZSA-N 0 0 375.428 3.437 40 30 GGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000032634181 519904961 /nfs/dbraw/zinc/90/49/61/519904961.db2.gz AGQNNWBIJPGTAK-GGNAOWBESA-N 0 0 386.926 3.132 40 30 GGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000032639504 519905033 /nfs/dbraw/zinc/90/50/33/519905033.db2.gz BKSYMCVWZRHLAG-GGNAOWBESA-N 0 0 386.926 3.132 40 30 GGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000032634104 519905544 /nfs/dbraw/zinc/90/55/44/519905544.db2.gz SHETZJNPPWXUAQ-KRGDBVFUSA-N 0 0 386.926 3.132 40 30 GGEBRN CCCCCCCCCNC(=O)C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000059103794 520027965 /nfs/dbraw/zinc/02/79/65/520027965.db2.gz GEJFAVROTKSWPS-UHFFFAOYSA-N 0 0 378.513 3.229 40 30 biogenic GGEBRN CCCCCCCCOc1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1OC ZINC000101013055 520042795 /nfs/dbraw/zinc/04/27/95/520042795.db2.gz YAVCEOXLTQCBNF-CYVLTUHYSA-N 0 0 388.533 3.120 40 30 GGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C ZINC000033936397 520500297 /nfs/dbraw/zinc/50/02/97/520500297.db2.gz WPPMTBIZQLKTPS-XVGQJIODSA-N 0 0 397.471 3.171 40 30 GGEBRN CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224710373 520772663 /nfs/dbraw/zinc/77/26/63/520772663.db2.gz HTFDFTWLERQGCH-UHFFFAOYSA-N 0 0 392.864 3.164 40 30 GGEBRN CCOC(=O)CNC=C1c2c(oc(C)c2C(=O)OCC)-c2ccccc2C1=O ZINC000103697313 520773301 /nfs/dbraw/zinc/77/33/01/520773301.db2.gz AFLUOLIBEJIBPH-GDNBJRDFSA-N 0 0 383.400 3.122 40 30 GGEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000006196243 520882841 /nfs/dbraw/zinc/88/28/41/520882841.db2.gz QHDJPVDJBJMTKS-GOSISDBHSA-N 0 0 383.400 3.056 40 30 GGEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000006196223 520884415 /nfs/dbraw/zinc/88/44/15/520884415.db2.gz QHDJPVDJBJMTKS-SFHVURJKSA-N 0 0 383.400 3.056 40 30 GGEBRN CCOc1ccc(NC(=S)NC[C@H](c2cccnc2)N2CCOCC2)cc1 ZINC000013574530 521031322 /nfs/dbraw/zinc/03/13/22/521031322.db2.gz AUCDWHJVWHVNQC-LJQANCHMSA-N 0 0 386.521 3.252 40 30 GGEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314511 521068984 /nfs/dbraw/zinc/06/89/84/521068984.db2.gz BAWAZAVFBKTFGI-LWPKIGSASA-N 0 0 393.317 3.005 40 30 GGEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000032639271 521069407 /nfs/dbraw/zinc/06/94/07/521069407.db2.gz ASGHMMKAUAVWKZ-AAGTZJIKSA-N 0 0 393.317 3.005 40 30 GGEBRN CCOc1ccc(S(=O)(=O)Nc2ccc(OCC#N)cc2)cc1OCC ZINC000017319970 521209728 /nfs/dbraw/zinc/20/97/28/521209728.db2.gz NBUKRGJOZHFZOZ-UHFFFAOYSA-N 0 0 376.434 3.187 40 30 GGEBRN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 ZINC000018166928 521265923 /nfs/dbraw/zinc/26/59/23/521265923.db2.gz AVHHGEOUXVWJLN-QRWLVFNGSA-N 0 0 395.455 3.353 40 30 GGEBRN CCOC(=O)c1c(C)[nH]c(/C(C)=N/NS(=O)(=O)c2cc(C)ccc2C)c1C ZINC000006154888 521374883 /nfs/dbraw/zinc/37/48/83/521374883.db2.gz BUKBARUQUKYPDR-RCCKNPSSSA-N 0 0 391.493 3.128 40 30 GGEBRN CCOc1ccccc1/C=N\N1CCN(/N=C\c2ccccc2OCC)CC1 ZINC000004990742 521447652 /nfs/dbraw/zinc/44/76/52/521447652.db2.gz BJVRABABNAJECB-BOYKQRMESA-N 0 0 380.492 3.470 40 30 GGEBRN CCOc1ccccc1C=Nn1cnnc1N=NCc1ccccc1OCC ZINC000005467079 521450238 /nfs/dbraw/zinc/45/02/38/521450238.db2.gz DEOSHTWIKLALAA-GOIUUMNHSA-N 0 0 378.436 3.404 40 30 GGEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 ZINC000032508305 521480324 /nfs/dbraw/zinc/48/03/24/521480324.db2.gz GTRPEIYCQGMFAG-ZNWLFMFGSA-N 0 0 394.562 3.341 40 30 GGEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 ZINC000032508306 521481482 /nfs/dbraw/zinc/48/14/82/521481482.db2.gz GTRPEIYCQGMFAG-UOOAFGRTSA-N 0 0 394.562 3.341 40 30 GGEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C ZINC000032506157 521481587 /nfs/dbraw/zinc/48/15/87/521481587.db2.gz YTBRRPASBNGMLU-YTLYVFJMSA-N 0 0 394.562 3.341 40 30 GGEBRN CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000013715450 521867766 /nfs/dbraw/zinc/86/77/66/521867766.db2.gz BCYKQAKQLJUPKI-SFHVURJKSA-N 0 0 389.452 3.075 40 30 GGEBRN COC(=O)c1ccc(C=NNc2cnn(-c3ccccc3)c(=O)c2Cl)cc1 ZINC000019343851 521937131 /nfs/dbraw/zinc/93/71/31/521937131.db2.gz MWQKLAOZRKJOHM-SRZZPIQSSA-N 0 0 382.807 3.119 40 30 GGEBRN COc1cc(CN=Nc2nc(C)cc(C)n2)ccc1OC(=O)c1cccnc1 ZINC000006672252 521996781 /nfs/dbraw/zinc/99/67/81/521996781.db2.gz UFZFBANSXCYTBK-SSDVNMTOSA-N 0 0 377.404 3.162 40 30 GGEBRN COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCC(N)=O ZINC000100384092 521999198 /nfs/dbraw/zinc/99/91/98/521999198.db2.gz YKFALDUJSXFFKU-AWQFTUOYSA-N 0 0 377.238 3.381 40 30 GGEBRN COc1cc(/C=N/n2c(-c3ccc(O)cc3O)cs/c2=N/C2CC2)ccc1O ZINC000102836277 522000855 /nfs/dbraw/zinc/00/08/55/522000855.db2.gz CESNDGDYVVCVLV-DEJMSADOSA-N 0 0 397.456 3.287 40 30 GGEBRN CN(C)c1ccc(CN=Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1 ZINC000096562341 522137007 /nfs/dbraw/zinc/13/70/07/522137007.db2.gz XRHRAXXAERYRON-HZHRSRAPSA-N 0 0 390.495 3.062 40 30 GGEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N ZINC000409286179 534649088 /nfs/dbraw/zinc/64/90/88/534649088.db2.gz ZBVWXKXUVKPZKO-UHFFFAOYSA-N 0 0 397.232 3.252 40 30 GGEBRN COC(=O)COc1ccc2c(c1)O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O ZINC000028182674 523228556 /nfs/dbraw/zinc/22/85/56/523228556.db2.gz WGWQAJMJLQAHSI-ZBKNUEDVSA-N 0 0 393.395 3.355 40 30 GGEBRN COc1ccc(CN=Nc2nnc(C)c(N=NCc3ccc(OC)cc3)n2)cc1 ZINC000027579489 523448830 /nfs/dbraw/zinc/44/88/30/523448830.db2.gz JCSDCOYFMQGAGV-ADYPVIEZSA-N 0 0 391.435 3.089 40 30 GGEBRN COc1ccc(/N=C/c2cc(Br)c(OCC(N)=O)c(OC)c2)cc1 ZINC000100384102 523463422 /nfs/dbraw/zinc/46/34/22/523463422.db2.gz LTCHEJQNJANFEV-AWQFTUOYSA-N 0 0 393.237 3.081 40 30 GGEBRN CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000013713368 523799531 /nfs/dbraw/zinc/79/95/31/523799531.db2.gz KLOGUELEAWPKFG-LJQANCHMSA-N 0 0 385.489 3.244 40 30 GGEBRN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)COc1ccccc1C=O ZINC000102356669 524035360 /nfs/dbraw/zinc/03/53/60/524035360.db2.gz JREUKROWEOJGEV-CIAFOILYSA-N 0 0 393.439 3.302 40 30 GGEBRN COc1cccc([C@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@]2(C#N)C(=N)O4)c1OC ZINC000102682773 524186289 /nfs/dbraw/zinc/18/62/89/524186289.db2.gz VQALKOBEXPPZEM-XCBAANBCSA-N 0 0 392.415 3.213 40 30 GGEBRN COc1cccc2[nH]c3c([nH]c(=O)n(N=CC4=CC[C@@H]5C[C@H]4C5(C)C)c3=O)c21 ZINC000009312864 524194335 /nfs/dbraw/zinc/19/43/35/524194335.db2.gz NYSNJBQMKSVCSG-MGLNJVFBSA-N 0 0 378.432 3.006 40 30 GGEBRN COc1cccc2[nH]c3c([nH]c(=O)n(N=CC4=CC[C@H]5C[C@@H]4C5(C)C)c3=O)c21 ZINC000009312863 524194447 /nfs/dbraw/zinc/19/44/47/524194447.db2.gz NYSNJBQMKSVCSG-BVBJAXEXSA-N 0 0 378.432 3.006 40 30 GGEBRN Cc1cc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c(C)n1-c1ccc(F)cc1 ZINC000007706458 524195860 /nfs/dbraw/zinc/19/58/60/524195860.db2.gz XKWPMARBXOKGPQ-OAQYLSRUSA-N 0 0 385.439 3.445 40 30 GGEBRN C[C@H](Cc1ccccc1)NC(=O)CO/N=C/c1cc(Br)ccc1O ZINC000005696623 524726038 /nfs/dbraw/zinc/72/60/38/524726038.db2.gz QEVIABANTNSQCU-AYPRBGQRSA-N 0 0 391.265 3.253 40 30 GGEBRN C[C@H]1C[C@H](C)CN(C(=O)CO/N=C/C(=O)Nc2cccc(C(F)(F)F)c2)C1 ZINC000005785296 524878551 /nfs/dbraw/zinc/87/85/51/524878551.db2.gz RHFYGWZRNHQSAS-DZMAACLTSA-N 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ZINC000102681676 525431899 /nfs/dbraw/zinc/43/18/99/525431899.db2.gz FMBYCPFMBKMTOE-SGLNWRHMSA-N 0 0 392.415 3.213 40 30 GGEBRN Cc1c(-c2ccccc2)sc2ncn(CC(=O)N[C@](C)(C#N)C(C)C)c(=O)c12 ZINC000017130431 525508700 /nfs/dbraw/zinc/50/87/00/525508700.db2.gz RZWHGHLMCFWIEF-OAQYLSRUSA-N 0 0 394.500 3.488 40 30 GGEBRN COc1ccc2c(c1)CCC[C@]2(O)C#C[C@@]1(O)CCCc2cc(OC)ccc21 ZINC000004769003 525523813 /nfs/dbraw/zinc/52/38/13/525523813.db2.gz MHOMBPPRCDOIMK-ZEQRLZLVSA-N 0 0 378.468 3.455 40 30 GGEBRN Cc1c(C(=O)C(C#N)=NNc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000005535849 525552373 /nfs/dbraw/zinc/55/23/73/525552373.db2.gz ZDAHZKHYTNMUHA-JJIBRWJFSA-N 0 0 393.834 3.312 40 30 GGEBRN Cc1ccc(S(=O)(=O)OCC[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000098174840 525621109 /nfs/dbraw/zinc/62/11/09/525621109.db2.gz YSOXTCSGMGOBKU-MRXNPFEDSA-N 0 0 398.502 3.193 40 30 GGEBRN Cc1ccc(S(=O)(=O)O[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1 ZINC000034496971 525623511 /nfs/dbraw/zinc/62/35/11/525623511.db2.gz SMCDOKNEALHLNF-QGZVFWFLSA-N 0 0 375.446 3.111 40 30 GGEBRN COc1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1 ZINC000004041053 525763676 /nfs/dbraw/zinc/76/36/76/525763676.db2.gz OAFZOXDJBZOBRF-CMDGGOBGSA-N 0 0 383.444 3.287 40 30 biogenic GGEBRN Cc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2N2CCCCC2)cc1 ZINC000007104739 525897678 /nfs/dbraw/zinc/89/76/78/525897678.db2.gz YQCAHNJYDAQDQK-UHFFFAOYSA-N 0 0 398.536 3.030 40 30 GGEBRN C[C@@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000022608174 526209414 /nfs/dbraw/zinc/20/94/14/526209414.db2.gz LHBFTEYBAPOMMO-RMLUDKJBSA-N 0 0 393.325 3.473 40 30 GGEBRN C[C@@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2ccc([N+](=O)[O-])cc2)C1 ZINC000022608178 526209584 /nfs/dbraw/zinc/20/95/84/526209584.db2.gz LHBFTEYBAPOMMO-RTHLEPHNSA-N 0 0 393.325 3.473 40 30 GGEBRN CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1cc(Br)ccc1O ZINC000028114241 526226967 /nfs/dbraw/zinc/22/69/67/526226967.db2.gz MBVIMBIUMASLQV-CAOOACKPSA-N 0 0 397.298 3.008 40 30 GGEBRN C=CCN(CCc1ccccc1)C(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1 ZINC000058168362 526311761 /nfs/dbraw/zinc/31/17/61/526311761.db2.gz QCWYRXNEIXKKHI-UHFFFAOYSA-N 0 0 377.419 3.243 40 30 GGEBRN C=CCN(Cc1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000225148210 526333843 /nfs/dbraw/zinc/33/38/43/526333843.db2.gz XYOMMHVHWJXBHH-UHFFFAOYSA-N 0 0 389.473 3.249 40 30 GGEBRN Oc1ccc(Cl)cc1/C=N\N1CCN(/N=C\c2cc(Cl)ccc2O)CC1 ZINC000004990735 526347247 /nfs/dbraw/zinc/34/72/47/526347247.db2.gz YLVBILUZOVUXKN-IINORCHSSA-N 0 0 393.274 3.390 40 30 GGEBRN Oc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000005003433 526369619 /nfs/dbraw/zinc/36/96/19/526369619.db2.gz CGGPWVRFWCLQQH-RCCKNPSSSA-N 0 0 381.484 3.004 40 30 GGEBRN C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)N3CCCC3)c2)SC1=S ZINC000408578559 526389398 /nfs/dbraw/zinc/38/93/98/526389398.db2.gz YSZPFBHEORYTPJ-VBKFSLOCSA-N 0 0 388.514 3.075 40 30 GGEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OCC)c2)SC1=S ZINC000409339998 526389904 /nfs/dbraw/zinc/38/99/04/526389904.db2.gz 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ZINC000022558546 526454895 /nfs/dbraw/zinc/45/48/95/526454895.db2.gz VAMRCSUVYSAWIV-UHFFFAOYSA-N 0 0 393.516 3.499 40 30 GGEBRN N#CCCn1c2ccccc2c2c1CN([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 ZINC000102330934 526464999 /nfs/dbraw/zinc/46/49/99/526464999.db2.gz ZQGCUFVATGUYQM-NRFANRHFSA-N 0 0 398.466 3.245 40 30 GGEBRN Cc1n[nH]c(=S)n1N=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1 ZINC000027525846 526481144 /nfs/dbraw/zinc/48/11/44/526481144.db2.gz SJGPPOSEHYSJIU-RGVLZGJSSA-N 0 0 381.461 3.457 40 30 GGEBRN C=CCNC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000409056861 526527365 /nfs/dbraw/zinc/52/73/65/526527365.db2.gz OSPNYZLAKGUINR-UHFFFAOYSA-N 0 0 392.908 3.142 40 30 GGEBRN C=CCNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000409025478 526527835 /nfs/dbraw/zinc/52/78/35/526527835.db2.gz RQVXHOXGWMTFRJ-UHFFFAOYSA-N 0 0 399.299 3.491 40 30 GGEBRN C=CCNC(=S)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1 ZINC000225924007 526663498 /nfs/dbraw/zinc/66/34/98/526663498.db2.gz NCUVJUNJTSBDOC-UHFFFAOYSA-N 0 0 380.521 3.069 40 30 GGEBRN C=CCNC(=S)Nc1nc(N2CCCC2)cc(N2CCc3ccccc3C2)n1 ZINC000225923981 526663763 /nfs/dbraw/zinc/66/37/63/526663763.db2.gz RXDVPDJYXFSJQI-UHFFFAOYSA-N 0 0 394.548 3.112 40 30 GGEBRN C=CCNC(=S)Nc1nc(N2CCCCC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1 ZINC000225924214 526664058 /nfs/dbraw/zinc/66/40/58/526664058.db2.gz QQABZODLWKMQHZ-HOTGVXAUSA-N 0 0 388.585 3.422 40 30 GGEBRN C=CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl ZINC000225796177 526672837 /nfs/dbraw/zinc/67/28/37/526672837.db2.gz KTDYZYQXMICBMQ-UHFFFAOYSA-N 0 0 394.905 3.229 40 30 GGEBRN C#CCN(C(=S)Nc1ccc2nccnc2c1)c1ccc(C(=O)OC)cc1 ZINC000408735149 526783782 /nfs/dbraw/zinc/78/37/82/526783782.db2.gz KGDBGYPXNGXRMF-UHFFFAOYSA-N 0 0 376.441 3.253 40 30 GGEBRN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1Cl ZINC000408901660 526821317 /nfs/dbraw/zinc/82/13/17/526821317.db2.gz ADDFNCNXXVRFMR-YRNVUSSQSA-N 0 0 397.283 3.371 40 30 GGEBRN C=CCOc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1OC ZINC000409349015 526821967 /nfs/dbraw/zinc/82/19/67/526821967.db2.gz QIDOAFGULOPVFF-UHFFFAOYSA-N 0 0 385.807 3.211 40 30 GGEBRN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1OC ZINC000409240745 526822206 /nfs/dbraw/zinc/82/22/06/526822206.db2.gz PPWOJSRVQZVDOL-UKTHLTGXSA-N 0 0 395.253 3.325 40 30 GGEBRN C=CCOc1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2C)cc1 ZINC000409002950 526831661 /nfs/dbraw/zinc/83/16/61/526831661.db2.gz XMFZXALNACTHDX-UHFFFAOYSA-N 0 0 393.443 3.093 40 30 GGEBRN C=CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 ZINC000408615088 526892986 /nfs/dbraw/zinc/89/29/86/526892986.db2.gz LRCLTWBJLDJPSQ-UHFFFAOYSA-N 0 0 394.880 3.310 40 30 GGEBRN C=CCOc1ccc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 ZINC000408607664 526893418 /nfs/dbraw/zinc/89/34/18/526893418.db2.gz NECKASWTZADVSA-UHFFFAOYSA-N 0 0 388.489 3.273 40 30 GGEBRN C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)cc1 ZINC000408610440 526893817 /nfs/dbraw/zinc/89/38/17/526893817.db2.gz QUIRDSJCJXJIQA-MRXNPFEDSA-N 0 0 388.489 3.353 40 30 GGEBRN 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GGEBRN CCOC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218166248 1433364846 /nfs/dbraw/zinc/36/48/46/1433364846.db2.gz BELIIZMYMRWROS-QHAWAJNXSA-N 0 0 399.468 3.210 40 30 GGEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218104620 1433364849 /nfs/dbraw/zinc/36/48/49/1433364849.db2.gz BCCYQJWVJNWMJZ-ZJOUEHCJSA-N 0 0 399.468 3.016 40 30 GGEBRN COC[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218117518 1433364869 /nfs/dbraw/zinc/36/48/69/1433364869.db2.gz NJQGPLXKYRZMEI-QYZOEREBSA-N 0 0 391.876 3.445 40 30 GGEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218055186 1433364874 /nfs/dbraw/zinc/36/48/74/1433364874.db2.gz LPWLGDPEPPTFOT-LNLFQRSKSA-N 0 0 389.860 3.353 40 30 GGEBRN N#CC1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218175964 1433364924 /nfs/dbraw/zinc/36/49/24/1433364924.db2.gz ZSZPXENVZHHLPU-IRXDYDNUSA-N 0 0 386.816 3.042 40 30 GGEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218341593 1433364995 /nfs/dbraw/zinc/36/49/95/1433364995.db2.gz OCMVOPBDXUPHRP-ZIFCJYIRSA-N 0 0 389.860 3.353 40 30 GGEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218341747 1433365061 /nfs/dbraw/zinc/36/50/61/1433365061.db2.gz OCMVOPBDXUPHRP-JENIJYKNSA-N 0 0 389.860 3.353 40 30 GGEBRN C=CC[C@@H](C[C@H]1O[C@@H](OC)[C@H]2OC(C)(C)O[C@@H]12)NC(=O)OCc1ccccc1 ZINC000219565744 1433365358 /nfs/dbraw/zinc/36/53/58/1433365358.db2.gz JNWPGHQHWCHXJC-XCDZQEORSA-N 0 0 391.464 3.139 40 30 GGEBRN COc1ccc(C2(C(=O)Nc3ccc(OC(C)=O)c(C#N)c3)CCOCC2)cc1 ZINC000225781680 1433368146 /nfs/dbraw/zinc/36/81/46/1433368146.db2.gz CLGPXBQDCAVGHX-UHFFFAOYSA-N 0 0 394.427 3.179 40 30 GGEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000242548484 1433446828 /nfs/dbraw/zinc/44/68/28/1433446828.db2.gz LNERLULUPMWVLJ-PWRODBHTSA-N 0 0 385.485 3.490 40 30 GGEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc(F)c1 ZINC000252515428 1433863459 /nfs/dbraw/zinc/86/34/59/1433863459.db2.gz JTSSQVGGACJVGT-QWFCFKBJSA-N 0 0 387.432 3.147 40 30 GGEBRN Cc1cccc(-n2nc(C#N)c(N3CCN(c4ccccc4F)CC3)n2)c1C ZINC000256049326 1433893014 /nfs/dbraw/zinc/89/30/14/1433893014.db2.gz ZJACZAQOBAOEND-UHFFFAOYSA-N 0 0 376.439 3.222 40 30 GGEBRN N#Cc1nn(-c2ccccc2Cl)nc1N1CCN(c2ccccc2F)CC1 ZINC000256047824 1433893051 /nfs/dbraw/zinc/89/30/51/1433893051.db2.gz OYGFMTJTKSBOMU-UHFFFAOYSA-N 0 0 382.830 3.258 40 30 GGEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1 ZINC000261364574 1433895300 /nfs/dbraw/zinc/89/53/00/1433895300.db2.gz MIATZDGZNHNCAQ-HXUWFJFHSA-O 0 0 391.476 3.328 40 30 GGEBRN