smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Cc2nnc(NC(=O)c3ccc(C#N)cc3)o2)cc1C ZINC000035588384 201742860 /nfs/dbraw/zinc/74/28/60/201742860.db2.gz ZKZPOIYDHKYWOM-UHFFFAOYSA-N 0 0 332.363 3.401 40 30 EGEBRN Cn1c2ccccc2s/c1=N/N=C1/c2ccccc2SC1=O ZINC000004773433 282606944 /nfs/dbraw/zinc/60/69/44/282606944.db2.gz WAEVAJMSIRJCGZ-PUZBGTOPSA-N 0 0 325.418 3.177 40 30 EGEBRN N#Cc1ccc(N2CCC(OC[C@@H]3CCCCO3)CC2)c([N+](=O)[O-])c1 ZINC000096455880 283154677 /nfs/dbraw/zinc/15/46/77/283154677.db2.gz ANLZKWJELWZXBM-INIZCTEOSA-N 0 0 345.399 3.021 40 30 EGEBRN N#Cc1ccsc1NC(=O)Cc1csc(-c2ccccn2)n1 ZINC000025125636 202127177 /nfs/dbraw/zinc/12/71/77/202127177.db2.gz CSGKQLCHMOXAOS-UHFFFAOYSA-N 0 0 326.406 3.319 40 30 EGEBRN N#Cc1ccccc1N1C(=O)c2ccc(Br)cc2C1=O ZINC000000850580 283215062 /nfs/dbraw/zinc/21/50/62/283215062.db2.gz MZTDEPCXEVMGAM-UHFFFAOYSA-N 0 0 327.137 3.121 40 30 EGEBRN CCOc1ccccc1C=NNC(=S)Nc1ccc2c[nH]nc2c1 ZINC000033657859 202267579 /nfs/dbraw/zinc/26/75/79/202267579.db2.gz JUIHFTLZYUPKJQ-ODLFYWEKSA-N 0 0 339.424 3.282 40 30 EGEBRN CN(Cc1nc(C(F)(F)F)cs1)C(=O)c1ccc(C#N)cc1 ZINC000074467485 202373540 /nfs/dbraw/zinc/37/35/40/202373540.db2.gz QJXLACMFFJXCKP-UHFFFAOYSA-N 0 0 325.315 3.306 40 30 EGEBRN Cc1nn(-c2ccccc2)c(C)c1[C@H](NC(=O)CC#N)C(F)(F)F ZINC000195567594 241015489 /nfs/dbraw/zinc/01/54/89/241015489.db2.gz OWTAGXFYXYAUHG-HNNXBMFYSA-N 0 0 336.317 3.122 40 30 EGEBRN COc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1C#N ZINC000225769629 242026307 /nfs/dbraw/zinc/02/63/07/242026307.db2.gz BKEJSGVQUQLZNH-UHFFFAOYSA-N 0 0 336.391 3.254 40 30 EGEBRN N#Cc1ccc(OCCOC(=O)c2cnc(Cl)c(Cl)c2)cc1 ZINC000044507868 204300940 /nfs/dbraw/zinc/30/09/40/204300940.db2.gz DIAIAPPKZXORHS-UHFFFAOYSA-N 0 0 337.162 3.496 40 30 EGEBRN CC[C@@H](C)NC(=O)CSc1nc2ccc(OC)cc2cc1C#N ZINC000000411099 205451524 /nfs/dbraw/zinc/45/15/24/205451524.db2.gz MWPUDGYQDWQTEG-LLVKDONJSA-N 0 0 329.425 3.122 40 30 EGEBRN Cc1ccc(C#N)c(N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000161617815 206359276 /nfs/dbraw/zinc/35/92/76/206359276.db2.gz PCZMJHWXZIRJEG-UHFFFAOYSA-N 0 0 338.367 3.218 40 30 EGEBRN Cn1cc(C#N)cc1C(=O)N1CCC(Oc2ccccc2Cl)CC1 ZINC000095435943 218378353 /nfs/dbraw/zinc/37/83/53/218378353.db2.gz SSFUOTZBJNJYEO-UHFFFAOYSA-N 0 0 343.814 3.234 40 30 EGEBRN N#CC1(C(=O)N[C@@H]2CCN(c3ccccc3OC(F)F)C2)CCCC1 ZINC000096408170 218760014 /nfs/dbraw/zinc/76/00/14/218760014.db2.gz KGSRKQZTCZEGMF-CYBMUJFWSA-N 0 0 349.381 3.067 40 30 EGEBRN C#CCOc1c(Cl)cc(C=C2SC(=S)NC2=O)cc1Cl ZINC000408531071 257898146 /nfs/dbraw/zinc/89/81/46/257898146.db2.gz NWEISVHBNCHSIY-POHAHGRESA-N 0 0 344.244 3.494 40 30 EGEBRN CCc1noc(CC)c1CC(=O)N[C@H](C#N)c1ccc(F)cc1F ZINC000096461576 257847917 /nfs/dbraw/zinc/84/79/17/257847917.db2.gz JQEFHWFXVIDOAK-OAHLLOKOSA-N 0 0 333.338 3.001 40 30 EGEBRN CCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OCC ZINC000004560437 258051123 /nfs/dbraw/zinc/05/11/23/258051123.db2.gz VJZJBAKQTCHYAX-QGZVFWFLSA-N 0 0 332.400 3.091 40 30 EGEBRN Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)C2(C#N)C#N)cc1 ZINC000218333737 292237671 /nfs/dbraw/zinc/23/76/71/292237671.db2.gz HYTCXPSEGUVVFU-QZTJIDSGSA-N 0 0 336.416 3.277 40 30 EGEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CC ZINC000223337813 277871708 /nfs/dbraw/zinc/87/17/08/277871708.db2.gz VCDPMKPXWVEYCT-FQEVSTJZSA-N 0 0 336.435 3.469 40 30 EGEBRN O=C1c2ccccc2/C(=N/S(=O)(=O)c2ccccc2)C=C1Cl ZINC000003124103 280331229 /nfs/dbraw/zinc/33/12/29/280331229.db2.gz UZFYJDSIBAZRIC-OBGWFSINSA-N 0 0 331.780 3.184 40 30 EGEBRN C[C@@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CCC(=O)O2 ZINC000104014029 297929066 /nfs/dbraw/zinc/92/90/66/297929066.db2.gz KZCAONRIBQAREG-CTMNZFAUSA-N 0 0 334.387 3.085 40 30 EGEBRN N#C[C@]12C(=N)O[C@@]3(CCCC[C@H]31)O[C@H](c1cccs1)C2(C#N)C#N ZINC000005055101 303173756 /nfs/dbraw/zinc/17/37/56/303173756.db2.gz PADCIVFBXXREEE-NSNWQYSKSA-N 0 0 338.392 3.257 40 30 EGEBRN C[C@H]1CCN(C(=O)C(=O)Nc2ccc(C#N)cc2)[C@H](c2ccco2)C1 ZINC000127085153 323218544 /nfs/dbraw/zinc/21/85/44/323218544.db2.gz PEVYMOJVJYXUER-BBRMVZONSA-N 0 0 337.379 3.090 40 30 EGEBRN O=C(c1ccccc1)[C@H]1O[C@@]12C(=O)Nc1c2cc(Cl)cc1Cl ZINC000001624362 452672262 /nfs/dbraw/zinc/67/22/62/452672262.db2.gz FTUTYMVOKVWCIV-GDBMZVCRSA-N 0 0 334.158 3.423 40 30 EGEBRN CCOC(=O)N=C(NC(=O)OCC)c1ccccc1Br ZINC000005717069 452897344 /nfs/dbraw/zinc/89/73/44/452897344.db2.gz BUMMIZWRAGQXHY-UHFFFAOYSA-N 0 0 343.177 3.098 40 30 EGEBRN N#Cc1ccc(COC(=O)COc2ccc(Br)cc2)cc1 ZINC000005989977 452916079 /nfs/dbraw/zinc/91/60/79/452916079.db2.gz QPDVJRFPULPIRL-UHFFFAOYSA-N 0 0 346.180 3.443 40 30 EGEBRN C#CCOc1ccc(C[C@H]2SC(=O)N(C(C)C)C2=O)cc1Cl ZINC000006327519 452934470 /nfs/dbraw/zinc/93/44/70/452934470.db2.gz SQGDYUMOOVILSP-CQSZACIVSA-N 0 0 337.828 3.367 40 30 EGEBRN C=CCOc1ccc(CN(C)CC(=O)Nc2ccccc2OC)cc1 ZINC000008037732 453154042 /nfs/dbraw/zinc/15/40/42/453154042.db2.gz LTZZYDIVWAMMOE-UHFFFAOYSA-N 0 0 340.423 3.331 40 30 EGEBRN CCN(C(=O)c1ccc(C#N)cc1)[C@H](C)C(=O)Nc1ccc(C)cc1 ZINC000008156761 453169086 /nfs/dbraw/zinc/16/90/86/453169086.db2.gz KJETXVAAFSTVHQ-OAHLLOKOSA-N 0 0 335.407 3.356 40 30 EGEBRN S=C(NC[C@H]1CCCO1)NN=C1CCC(c2ccccc2)CC1 ZINC000008285974 453186381 /nfs/dbraw/zinc/18/63/81/453186381.db2.gz OTGPPSGHRRTZCK-OMOCHNIRSA-N 0 0 331.485 3.343 40 30 EGEBRN C=CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)CC(C)(C)C2 ZINC000009936459 453267388 /nfs/dbraw/zinc/26/73/88/453267388.db2.gz YROXTYNLLFUDPP-UHFFFAOYSA-N 0 0 325.416 3.032 40 30 EGEBRN C[C@H](C(=O)Nc1ccccc1C#N)N(C)CCOc1ccccc1F ZINC000010227800 453281349 /nfs/dbraw/zinc/28/13/49/453281349.db2.gz VJVDDICVOSNSFF-CQSZACIVSA-N 0 0 341.386 3.035 40 30 EGEBRN C[C@@H](C(=O)Nc1ccccc1C#N)N(C)CCOc1ccccc1F ZINC000010227797 453281895 /nfs/dbraw/zinc/28/18/95/453281895.db2.gz VJVDDICVOSNSFF-AWEZNQCLSA-N 0 0 341.386 3.035 40 30 EGEBRN N#Cc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1 ZINC000010544436 453295729 /nfs/dbraw/zinc/29/57/29/453295729.db2.gz XBUOWVQUBRCNGF-INIZCTEOSA-N 0 0 330.391 3.454 40 30 EGEBRN C=CCc1cc(C(=O)Nc2cccc(C(=O)OC)c2)ccc1OC ZINC000013596187 453474125 /nfs/dbraw/zinc/47/41/25/453474125.db2.gz WSWVJDSPIULYCK-UHFFFAOYSA-N 0 0 325.364 3.463 40 30 EGEBRN N#Cc1ccc(NC(=O)CN2CCC(C(=O)c3ccccc3)CC2)cc1 ZINC000014110425 453506976 /nfs/dbraw/zinc/50/69/76/453506976.db2.gz YWRPAITYAXHNSZ-UHFFFAOYSA-N 0 0 347.418 3.092 40 30 EGEBRN N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(C2CC2)[nH]1 ZINC000014805356 453544971 /nfs/dbraw/zinc/54/49/71/453544971.db2.gz KKUGDSVTCIUDNI-UHFFFAOYSA-N 0 0 339.380 3.031 40 30 EGEBRN C=CCN1C(=O)/C(=C\c2ccc(OCC)c(OC)c2)SC1=S ZINC000015011415 453550985 /nfs/dbraw/zinc/55/09/85/453550985.db2.gz MSMJUONHWZRYNP-GXDHUFHOSA-N 0 0 335.450 3.481 40 30 EGEBRN C=CCN1C(=O)/C(=C\c2ccc(N(C)CCC#N)cc2)SC1=S ZINC000019074830 453653553 /nfs/dbraw/zinc/65/35/53/453653553.db2.gz ZSAQOTSWQWBZCA-NTCAYCPXSA-N 0 0 343.477 3.424 40 30 EGEBRN COc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1NC(C)=O ZINC000024213942 453727723 /nfs/dbraw/zinc/72/77/23/453727723.db2.gz JQIUNLJOKOMRLQ-UHFFFAOYSA-N 0 0 326.312 3.177 40 30 EGEBRN COC(=O)Cc1cs/c(=N\N=C2CCCCC2)n1Cc1ccco1 ZINC000026569975 453802989 /nfs/dbraw/zinc/80/29/89/453802989.db2.gz YILXUAPHVLVJEK-ZPHPHTNESA-N 0 0 347.440 3.127 40 30 EGEBRN COc1ccc(C=Nc2n[nH]c(N=Cc3ccc(OC)cc3)n2)cc1 ZINC000028294678 453823006 /nfs/dbraw/zinc/82/30/06/453823006.db2.gz UKOYKKFIZAPOOG-AYKLPDECSA-N 0 0 335.367 3.323 40 30 EGEBRN CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 ZINC000030882735 453840374 /nfs/dbraw/zinc/84/03/74/453840374.db2.gz ZNEDDJAULDXCCA-UFYCRDLUSA-N 0 0 340.467 3.411 40 30 biogenic,in-vitro EGEBRN Cc1c(/C=N\NS(=O)(=O)c2ccc(C)cc2)c2ccccc2n1C ZINC000033351378 453914847 /nfs/dbraw/zinc/91/48/47/453914847.db2.gz PURKESQGHUBMLT-UNOMPAQXSA-N 0 0 341.436 3.108 40 30 EGEBRN COc1ccc(/C=N\OCC(=O)Nc2ccc(C)c(C)c2)cc1OC ZINC000033365945 453915110 /nfs/dbraw/zinc/91/51/10/453915110.db2.gz IDCAWLNFHNABPW-JAIQZWGSSA-N 0 0 342.395 3.310 40 30 EGEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cc2ccccc2o1 ZINC000096041542 454266346 /nfs/dbraw/zinc/26/63/46/454266346.db2.gz YCCRHZIIOLJUEO-YXJHDRRASA-N 0 0 327.380 3.007 40 30 EGEBRN C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)Nc1ccccc1)C2 ZINC000096229936 454310846 /nfs/dbraw/zinc/31/08/46/454310846.db2.gz FDCRLMTUOZWABE-IBGZPJMESA-N 0 0 327.428 3.252 40 30 EGEBRN COc1ccccc1[C@H](C)NC(=O)NCc1ccc(C#N)cc1F ZINC000096404261 454323576 /nfs/dbraw/zinc/32/35/76/454323576.db2.gz IXTMHPOREOKPGA-LBPRGKRZSA-N 0 0 327.359 3.266 40 30 EGEBRN O=C(Nc1nncn1Cc1ccccc1)[C@H]1CCN1Cc1ccccc1 ZINC000096444753 454352161 /nfs/dbraw/zinc/35/21/61/454352161.db2.gz SWZXLPJXOXUCDK-GOSISDBHSA-N 0 0 347.422 3.189 40 30 EGEBRN Cc1ccc(CNS(=O)(=O)CC2(C#N)CC2)c(OC2CCCC2)c1 ZINC000096503194 454373689 /nfs/dbraw/zinc/37/36/89/454373689.db2.gz XBMQBLURCXNQTH-UHFFFAOYSA-N 0 0 348.468 3.040 40 30 EGEBRN Cc1cc(C)nc([C@H](C#N)C(=O)c2cccc(OC(F)(F)F)c2)n1 ZINC000121490918 454441891 /nfs/dbraw/zinc/44/18/91/454441891.db2.gz QIUTVSVNTJPMKS-CYBMUJFWSA-N 0 0 335.285 3.482 40 30 EGEBRN C=CCN(Cc1ccc(C(F)(F)F)cc1C)[C@H]1CCS(=O)(=O)C1 ZINC000191056577 455433576 /nfs/dbraw/zinc/43/35/76/455433576.db2.gz OZRUIMCZSJFMFT-HNNXBMFYSA-N 0 0 347.402 3.189 40 30 EGEBRN Cc1cscc1C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000175814107 455501131 /nfs/dbraw/zinc/50/11/31/455501131.db2.gz ALQXEVBQMOXCTQ-KRWDZBQOSA-N 0 0 325.437 3.079 40 30 EGEBRN N#Cc1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1 ZINC000253472331 455849806 /nfs/dbraw/zinc/84/98/06/455849806.db2.gz LKJOFGMDEZNNCB-UHFFFAOYSA-N 0 0 337.379 3.011 40 30 EGEBRN C[C@@H]1C[C@@H]1[C@@H](NS(=O)(=O)CCCC#N)c1ccc(Cl)cc1 ZINC000195530991 455981501 /nfs/dbraw/zinc/98/15/01/455981501.db2.gz FMHNQUUBOSAELJ-UGFHNGPFSA-N 0 0 326.849 3.260 40 30 EGEBRN CCCOc1nc(C)ccc1C(=O)Nc1nn(C(C)C)cc1C#N ZINC000195580404 455988606 /nfs/dbraw/zinc/98/86/06/455988606.db2.gz VJUOXRKPCDABRQ-UHFFFAOYSA-N 0 0 327.388 3.080 40 30 EGEBRN CC(C)CSc1nc(N)c(C#N)c(COc2ccc(F)cc2)n1 ZINC000223688701 456059532 /nfs/dbraw/zinc/05/95/32/456059532.db2.gz MFCWCRVSHJKMPZ-UHFFFAOYSA-N 0 0 332.404 3.397 40 30 EGEBRN CCc1ccc(NN=C2c3cc(OC)c(OC)cc3NC2=O)cc1 ZINC000223737062 456060207 /nfs/dbraw/zinc/06/02/07/456060207.db2.gz ZLMRFIWYGQQESC-UHFFFAOYSA-N 0 0 325.368 3.035 40 30 EGEBRN CCCOc1c(C#N)cc(I)cc1OCC ZINC000225291033 456076621 /nfs/dbraw/zinc/07/66/21/456076621.db2.gz HDTABUSXBUXTRF-UHFFFAOYSA-N 0 0 331.153 3.350 40 30 EGEBRN Cc1nnc(-c2ccccc2C(=O)OCc2cc(C#N)ccc2F)o1 ZINC000225565710 456093026 /nfs/dbraw/zinc/09/30/26/456093026.db2.gz OVKAZZGJPZQLBK-UHFFFAOYSA-N 0 0 337.310 3.413 40 30 EGEBRN C=CCNC(=O)c1ccccc1NC(=O)Nc1cccc(OC)c1 ZINC000225760406 456105580 /nfs/dbraw/zinc/10/55/80/456105580.db2.gz XCXNMJUDAVJQPD-UHFFFAOYSA-N 0 0 325.368 3.255 40 30 EGEBRN COC(=O)c1cccc(CSc2nc(N)c(C#N)c(C(C)C)n2)c1 ZINC000225892570 456107377 /nfs/dbraw/zinc/10/73/77/456107377.db2.gz FGUYBIBSSDDLCG-UHFFFAOYSA-N 0 0 342.424 3.133 40 30 EGEBRN N#CC1(C(=O)NCCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000225992415 456107400 /nfs/dbraw/zinc/10/74/00/456107400.db2.gz ABOODCMYQBWVQH-UHFFFAOYSA-N 0 0 328.803 3.110 40 30 EGEBRN CC(C)C[C@@]1(CO)CCCN1C(=O)Nc1ccc(OC(F)F)nc1 ZINC000330423685 457041432 /nfs/dbraw/zinc/04/14/32/457041432.db2.gz FGYVLFSYTODCSI-MRXNPFEDSA-N 0 0 343.374 3.102 40 30 EGEBRN COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000408594078 457582468 /nfs/dbraw/zinc/58/24/68/457582468.db2.gz RYOQJRXSEZQPST-CXUHLZMHSA-N 0 0 331.284 3.062 40 30 EGEBRN COc1ccc(OC)c(C2=CC(=NNc3ccccc3C)C(=O)O2)c1 ZINC000408727161 457587719 /nfs/dbraw/zinc/58/77/19/457587719.db2.gz YNHLZWSXWPGHJP-PGMHBOJBSA-N 0 0 338.363 3.378 40 30 EGEBRN C/N=C1/S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1C ZINC000408930480 457589606 /nfs/dbraw/zinc/58/96/06/457589606.db2.gz XPEKBFGWPBJEQV-ASTXAYLFSA-N 0 0 343.364 3.387 40 30 EGEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(O)c(OCC)c2)C1=O ZINC000408916334 457590279 /nfs/dbraw/zinc/59/02/79/457590279.db2.gz CCHYXGXYBNJDDS-XYOKQWHBSA-N 0 0 337.784 3.114 40 30 EGEBRN Cn1cc([C@H]2CN(C(=O)c3cccc(C#N)c3)Cc3ccccc32)cn1 ZINC000575608504 459981006 /nfs/dbraw/zinc/98/10/06/459981006.db2.gz NTLVKLSMDNGVFG-HXUWFJFHSA-N 0 0 342.402 3.080 40 30 EGEBRN C=CCNC(=O)c1ccccc1NC(=O)COc1cccc(C)c1C ZINC000022614236 518939786 /nfs/dbraw/zinc/93/97/86/518939786.db2.gz TWKUALJTLRCOMK-UHFFFAOYSA-N 0 0 338.407 3.237 40 30 EGEBRN C=CCNC(=O)c1ccn(COc2cccc(Cl)c2Cl)n1 ZINC000028236235 518943158 /nfs/dbraw/zinc/94/31/58/518943158.db2.gz TUYFBFZBZNDEMI-UHFFFAOYSA-N 0 0 326.183 3.142 40 30 EGEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1 ZINC000006304002 519223891 /nfs/dbraw/zinc/22/38/91/519223891.db2.gz QXPPVPZFZDFCAP-UHFFFAOYSA-N 0 0 340.408 3.455 40 30 EGEBRN CCO/N=C/c1ccc(OCc2ccc(C(=O)OC)o2)c(OCC)c1 ZINC000017696121 520392483 /nfs/dbraw/zinc/39/24/83/520392483.db2.gz LGSGDCNFLTZKLW-YBFXNURJSA-N 0 0 347.367 3.414 40 30 EGEBRN CCOC(=O)CC(=NNc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000016682235 520433217 /nfs/dbraw/zinc/43/32/17/520433217.db2.gz RDPPTLXYYUJZAB-MNDPQUGUSA-N 0 0 327.340 3.364 40 30 EGEBRN COc1ccc(C(=O)[C@H](C)Sc2nc3c([nH]2)C(=O)C=C3C)cc1 ZINC000006419723 523778075 /nfs/dbraw/zinc/77/80/75/523778075.db2.gz DRYLOMHRPLSLSF-JTQLQIEISA-N 0 0 328.393 3.381 40 30 EGEBRN N#C[C@]1(NC(=O)c2cc(F)c(F)cc2F)CCc2ccccc2C1 ZINC000183930220 526514945 /nfs/dbraw/zinc/51/49/45/526514945.db2.gz JUBAHHZPVXNZOR-SFHVURJKSA-N 0 0 330.309 3.285 40 30 EGEBRN COC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCCC1 ZINC000225806779 536543380 /nfs/dbraw/zinc/54/33/80/536543380.db2.gz LKUHNXGDBLIXDH-UHFFFAOYSA-N 0 0 330.384 3.161 40 30 EGEBRN COc1cccc(Cn2cc(NC(=O)c3cccc(C#N)c3)cn2)c1 ZINC000028220754 1291303042 /nfs/dbraw/zinc/30/30/42/1291303042.db2.gz PUMGBRFADNBRBN-UHFFFAOYSA-N 0 0 332.363 3.064 40 30 EGEBRN CC(C)(C)OC(=O)N1CCOc2nc(C#C[Si](C)(C)C)ccc21 ZINC000725327793 1298353198 /nfs/dbraw/zinc/35/31/98/1298353198.db2.gz NKBWKEGCQLPFDE-UHFFFAOYSA-N 0 0 332.476 3.444 40 30 EGEBRN CN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(C#N)cc1 ZINC000023221067 202100599 /nfs/dbraw/zinc/10/05/99/202100599.db2.gz 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Cc1cc(=O)[nH]c(NN=Cc2cccc(OCc3ccccc3)c2)n1 ZINC000031667483 202208076 /nfs/dbraw/zinc/20/80/76/202208076.db2.gz WOZRUJSFTFVTTJ-NDENLUEZSA-N 0 0 334.379 3.103 40 30 EGEBRN CCOC(=O)C1=C(NC(=O)[C@H]2CCCO2)Nc2ccccc2N=C1C ZINC000069341502 202273865 /nfs/dbraw/zinc/27/38/65/202273865.db2.gz SCBMCAFINFCVDK-CQSZACIVSA-N 0 0 343.383 3.115 40 30 EGEBRN N#Cc1ccc(CNC2(Cc3cc(-c4ccccc4)on3)COC2)cc1 ZINC000072321926 202363576 /nfs/dbraw/zinc/36/35/76/202363576.db2.gz QTQWTVVCENYFKO-UHFFFAOYSA-N 0 0 345.402 3.315 40 30 biogenic,in-vitro EGEBRN N#Cc1ccc(OC(F)F)c(NC(=O)COc2ccc(F)cc2)c1 ZINC000076194457 202387761 /nfs/dbraw/zinc/38/77/61/202387761.db2.gz NRDOOBGGJSPVJB-UHFFFAOYSA-N 0 0 336.269 3.316 40 30 EGEBRN C=C(C)C(=O)Oc1cccc(N2C(=O)[C@@H]3CC=C(C)C[C@H]3C2=O)c1 ZINC000100496725 202720510 /nfs/dbraw/zinc/72/05/10/202720510.db2.gz GRNRHXJUPQDZDB-HZPDHXFCSA-N 0 0 325.364 3.014 40 30 EGEBRN CN(C)C(=O)c1cc(F)ccc1NCc1cn2ccccc2c1C#N ZINC000193481718 240182855 /nfs/dbraw/zinc/18/28/55/240182855.db2.gz 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C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(C)cc1 ZINC000013995746 207543643 /nfs/dbraw/zinc/54/36/43/207543643.db2.gz TYHBZMKGNQVXAS-OAHLLOKOSA-N 0 0 338.407 3.317 40 30 EGEBRN Cc1cc(C[C@@H](C)NC(=O)Nc2ccc(OC(C)C)c(C#N)c2)[nH]n1 ZINC000119669433 221372276 /nfs/dbraw/zinc/37/22/76/221372276.db2.gz BQANLAFSCNOBSS-GFCCVEGCSA-N 0 0 341.415 3.130 40 30 EGEBRN COc1ccccc1/N=C/c1ccc(N2CCOCC2)cc1OC ZINC000409234702 257873599 /nfs/dbraw/zinc/87/35/99/257873599.db2.gz XKHUOTRFQWVXOD-XSFVSMFZSA-N 0 0 326.396 3.291 40 30 EGEBRN COc1ccc(/N=C\c2cc(OC)c(N3CCCC3)cc2OC)cn1 ZINC000409106483 257879212 /nfs/dbraw/zinc/87/92/12/257879212.db2.gz NQBIGNGYLWMYRR-NDENLUEZSA-N 0 0 341.411 3.458 40 30 EGEBRN C(=N/c1ccc(N2CCOCC2)cc1)\c1ccc(N2CCCC2)o1 ZINC000059138163 257851110 /nfs/dbraw/zinc/85/11/10/257851110.db2.gz JXGHRELFUIRPMD-HMMYKYKNSA-N 0 0 325.412 3.467 40 30 EGEBRN C[C@H]1CCCCN1c1ccc(N(C)C(=O)C(F)(F)F)cc1C#N ZINC000226280295 135593399 /nfs/dbraw/zinc/59/33/99/135593399.db2.gz AUYUUTMSUMPBSL-NSHDSACASA-N 0 0 325.334 3.462 40 30 EGEBRN N#Cc1cc(C(=O)N2CCC(Cc3ccc(F)c(F)c3)CC2)ccn1 ZINC000332152042 270045295 /nfs/dbraw/zinc/04/52/95/270045295.db2.gz HJFCOLHYBCYBRW-UHFFFAOYSA-N 0 0 341.361 3.326 40 30 EGEBRN CSc1c(C#N)c(N)nc2c(/N=N/c3ccc(F)cc3)c(N)nn21 ZINC000003848832 274187556 /nfs/dbraw/zinc/18/75/56/274187556.db2.gz OOYPEPMGAHUBRK-QZQOTICOSA-N 0 0 342.363 3.042 40 30 EGEBRN C=CCO[C@@H]1CCN2C(=O)c3cc(-c4ccccc4)ccc3NC(=O)[C@H]12 ZINC000008297147 275748243 /nfs/dbraw/zinc/74/82/43/275748243.db2.gz WQRNHCHCYRSATE-MOPGFXCFSA-N 0 0 348.402 3.091 40 30 biogenic,in-vitro EGEBRN COc1ccc(C2(Cc3ccccc3C#N)OCCO2)cc1OC ZINC000001578102 452670139 /nfs/dbraw/zinc/67/01/39/452670139.db2.gz UFLDAQGAYLYHPO-UHFFFAOYSA-N 0 0 325.364 3.018 40 30 EGEBRN COc1ccc(-c2c(C#N)cc(OC)c(OC)c2OC)c(C=O)c1 ZINC000001721282 452677251 /nfs/dbraw/zinc/67/72/51/452677251.db2.gz VFRGKUGYRYFBLD-UHFFFAOYSA-N 0 0 327.336 3.072 40 30 EGEBRN COc1ccc(OCCCC(=O)OCc2ccc(C#N)cc2)cc1 ZINC000004243535 452797171 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JPTIANRFZNFEKJ-SXGWCWSVSA-N 0 0 330.300 3.239 40 30 EGEBRN CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)C2(C#N)C#N)cc1 ZINC000218347429 536194986 /nfs/dbraw/zinc/19/49/86/536194986.db2.gz IXKIGAQOTAFGRF-ROUUACIJSA-N 0 0 336.416 3.222 40 30 EGEBRN Cc1cc(C)n(-c2cc(N=NCc3cccc(Cl)c3)ncn2)n1 ZINC000004713130 210256589 /nfs/dbraw/zinc/25/65/89/210256589.db2.gz CLPOERWMWBBDLN-AWQFTUOYSA-N 0 0 326.791 3.379 40 30 EGEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000003458005 210045041 /nfs/dbraw/zinc/04/50/41/210045041.db2.gz YQDQYUMXJPGZDX-UHFFFAOYSA-N 0 0 347.436 3.081 40 30 EGEBRN CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)OC)C2 ZINC000067895973 215243159 /nfs/dbraw/zinc/24/31/59/215243159.db2.gz BTPHXFAPCKZBSL-ROUUACIJSA-N 0 0 338.451 3.439 40 30 biogenic,in-vitro EGEBRN C#CCOC(=O)CCCCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000036644138 213107214 /nfs/dbraw/zinc/10/72/14/213107214.db2.gz RHMWZHPHBDPJSZ-UHFFFAOYSA-N 0 0 349.386 3.173 40 30 EGEBRN C=CCN1C(=S)N(N=Cc2ccccc2)C(=O)[C@H]1c1ccccc1 ZINC000035681857 213046250 /nfs/dbraw/zinc/04/62/50/213046250.db2.gz XCHFOPZBCBBGGF-HDAKKWKLSA-N 0 0 335.432 3.377 40 30 EGEBRN N#Cc1ccc(Nc2ccc(I)cc2)c(N)c1 ZINC000035674548 213045333 /nfs/dbraw/zinc/04/53/33/213045333.db2.gz WXXLGCYEHPIDCL-UHFFFAOYSA-N 0 0 335.148 3.489 40 30 EGEBRN COc1ccc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2c1 ZINC000000410670 209573598 /nfs/dbraw/zinc/57/35/98/209573598.db2.gz RRALEZWVNUVJBJ-UHFFFAOYSA-N 0 0 329.425 3.122 40 30 EGEBRN C#CCN1N=C(c2ccc(OC)cc2)Cn2c3ccsc3cc2C1=O ZINC000072334558 216156335 /nfs/dbraw/zinc/15/63/35/216156335.db2.gz JZRGCTRCSNLWPA-UHFFFAOYSA-N 0 0 349.415 3.205 40 30 EGEBRN C#CCNC(=O)c1ccc(-c2cccc(Br)c2)nc1C ZINC000022762810 212322554 /nfs/dbraw/zinc/32/25/54/212322554.db2.gz BMQUKXXQHPQGMT-UHFFFAOYSA-N 0 0 329.197 3.183 40 30 EGEBRN Cc1cccc(N2CCO[C@@H]2c2cn(Cc3ccccc3C#N)nn2)c1 ZINC000216759587 241210822 /nfs/dbraw/zinc/21/08/22/241210822.db2.gz OSVKITUIFPQNHY-HXUWFJFHSA-N 0 0 345.406 3.042 40 30 EGEBRN C=CCOc1cccc(NC(=O)COc2cc(OC)cc(OC)c2)c1 ZINC000218891802 241350494 /nfs/dbraw/zinc/35/04/94/241350494.db2.gz IVTDVUVVJXWNCM-UHFFFAOYSA-N 0 0 343.379 3.286 40 30 EGEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](C=O)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000218632861 241334250 /nfs/dbraw/zinc/33/42/50/241334250.db2.gz KDSOTXVWVURBCP-ULQDDVLXSA-N 0 0 334.824 3.403 40 30 EGEBRN CCOc1ccc(S(=O)(=O)N(CC)c2ccc(CC#N)cc2)cc1 ZINC000224594770 241766865 /nfs/dbraw/zinc/76/68/65/241766865.db2.gz MKMUITJUZIJCGY-UHFFFAOYSA-N 0 0 344.436 3.367 40 30 EGEBRN CC(C)Cn1nc(Cc2ccc(Br)cc2)c(C#N)c1N ZINC000225834516 242056700 /nfs/dbraw/zinc/05/67/00/242056700.db2.gz FGMSGQFEOXTXDU-UHFFFAOYSA-N 0 0 333.233 3.346 40 30 EGEBRN Cc1ccc(COc2nn(Cc3ccc(F)cc3)c(N)c2C#N)cc1 ZINC000225842844 242059542 /nfs/dbraw/zinc/05/95/42/242059542.db2.gz VTMZMMNHRVQBDX-UHFFFAOYSA-N 0 0 336.370 3.412 40 30 EGEBRN COc1cccc(COc2nn(Cc3cccc(C)c3)c(N)c2C#N)c1 ZINC000225845511 242060625 /nfs/dbraw/zinc/06/06/25/242060625.db2.gz FDSVDRHJIQNTCS-UHFFFAOYSA-N 0 0 348.406 3.281 40 30 EGEBRN CC(C)Oc1ccc(NC(=O)C(C)(C)Br)cc1C#N ZINC000225786699 242033915 /nfs/dbraw/zinc/03/39/15/242033915.db2.gz PLDCZFIYUCTARV-UHFFFAOYSA-N 0 0 325.206 3.457 40 30 EGEBRN COc1cc(C(=O)n2cc(C#N)c3ccccc32)cc(OC)c1OC ZINC000226361619 242102400 /nfs/dbraw/zinc/10/24/00/242102400.db2.gz GMUVMUBGUNZHCA-UHFFFAOYSA-N 0 0 336.347 3.227 40 30 EGEBRN COCc1nn2c(ncc(C#N)c2N)c1-c1cccc2ccccc21 ZINC000020636039 212158395 /nfs/dbraw/zinc/15/83/95/212158395.db2.gz DNYKQBJDYJPJKQ-UHFFFAOYSA-N 0 0 329.363 3.150 40 30 EGEBRN N#C[C@@H](NC(=O)c1cccc2c1OCCO2)c1ccc(Cl)cc1 ZINC000079352478 217212300 /nfs/dbraw/zinc/21/23/00/217212300.db2.gz UQLVCONOVZGAGA-CQSZACIVSA-N 0 0 328.755 3.106 40 30 EGEBRN CN(C[C@@H]1CCOC1)C(=O)c1ccccc1Oc1ccccc1C#N ZINC000096496122 218873905 /nfs/dbraw/zinc/87/39/05/218873905.db2.gz ZLNPJIKMYAMMJS-HNNXBMFYSA-N 0 0 336.391 3.459 40 30 EGEBRN CC(C)C1=CC(=Nc2ccc(S(N)(=O)=O)cc2)C=C(C(C)C)C1=O ZINC000004903895 210317846 /nfs/dbraw/zinc/31/78/46/210317846.db2.gz HLSAOCGIBATHON-UHFFFAOYSA-N 0 0 346.452 3.154 40 30 EGEBRN CCOc1cc([C@@H]2N=C(SC)N(C)C(C)=C2C(C)=O)ccc1O ZINC000408731094 257890333 /nfs/dbraw/zinc/89/03/33/257890333.db2.gz KLRITWBGSPATJK-INIZCTEOSA-N 0 0 334.441 3.359 40 30 EGEBRN COC(=O)[C@@H](Cc1c[nH]cn1)N=C(c1ccccc1)c1ccccc1 ZINC000008651832 257911736 /nfs/dbraw/zinc/91/17/36/257911736.db2.gz CUWILEAFPRNUMW-GOSISDBHSA-N 0 0 333.391 3.031 40 30 EGEBRN CNC(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])c(OC)c2)c1 ZINC000330033348 258002428 /nfs/dbraw/zinc/00/24/28/258002428.db2.gz ZMPBLVVANLTPRA-UHFFFAOYSA-N 0 0 344.327 3.195 40 30 EGEBRN COc1cc2nc(C)sc2cc1NC(=O)N[C@@H]1CCCCNC1=O ZINC000330032882 258002546 /nfs/dbraw/zinc/00/25/46/258002546.db2.gz SYPFJAXHMOLNPX-SNVBAGLBSA-N 0 0 348.428 3.448 40 30 EGEBRN O=C(Cc1ccccc1O)N[C@H](Cn1ccccc1=O)c1ccccc1 ZINC000330032913 258002652 /nfs/dbraw/zinc/00/26/52/258002652.db2.gz URQWDXWKNRZLNW-GOSISDBHSA-N 0 0 348.402 3.494 40 30 EGEBRN C[C@@H](Nc1ccc(Oc2ccccc2C#N)c(F)c1)c1nnnn1C ZINC000189851923 533555312 /nfs/dbraw/zinc/55/53/12/533555312.db2.gz WQVDTWFJIDQXHZ-LLVKDONJSA-N 0 0 338.346 3.186 40 30 EGEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3cccc(Cl)c3)[C@H]2C=O)cc1 ZINC000218632946 292186381 /nfs/dbraw/zinc/18/63/81/292186381.db2.gz KDSOTXVWVURBCP-IXDOHACOSA-N 0 0 334.824 3.403 40 30 EGEBRN CC1(C)CC(=O)C(=Cc2coc3ccc([N+](=O)[O-])cc3c2=O)C(=O)C1 ZINC000005414960 278184029 /nfs/dbraw/zinc/18/40/29/278184029.db2.gz RKROJJUVTUYHBY-UHFFFAOYSA-N 0 0 341.319 3.043 40 30 EGEBRN CC(=O)[C@@H]1OC(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000252515699 278232084 /nfs/dbraw/zinc/23/20/84/278232084.db2.gz MWNGEGBEVJTPIP-INWOFZLFSA-N 0 0 342.435 3.405 40 30 biogenic,in-vitro EGEBRN CCOc1ccccc1/C=C1\C(=O)ON=C1c1ccc([N+](=O)[O-])cc1 ZINC000000032186 452493301 /nfs/dbraw/zinc/49/33/01/452493301.db2.gz FDERTFWYMKKTHU-PTNGSMBKSA-N 0 0 338.319 3.338 40 30 EGEBRN CC(=O)n1nc2c(c1CC(C)C)C(=O)C(Nc1ccccc1)=CC2=O ZINC000001866246 452679133 /nfs/dbraw/zinc/67/91/33/452679133.db2.gz CAWXBTPJXJMZFY-UHFFFAOYSA-N 0 0 337.379 3.117 40 30 EGEBRN C=CCn1c(SCC#N)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000003531946 452776937 /nfs/dbraw/zinc/77/69/37/452776937.db2.gz AERHVNYXJJPZJW-SNVBAGLBSA-N 0 0 331.466 3.384 40 30 EGEBRN C=CCO/N=C(\CCC)C1=C(OC)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000005417223 452869164 /nfs/dbraw/zinc/86/91/64/452869164.db2.gz RMIGVJASGYIICQ-UZUMKDMXSA-N 0 0 337.416 3.034 40 30 EGEBRN Cc1c(NC(=O)OC(C)C)nn(-c2ccc(Cl)cc2)c(=O)c1C#N ZINC000005724107 452897186 /nfs/dbraw/zinc/89/71/86/452897186.db2.gz VDPTWUAIYKWPGM-UHFFFAOYSA-N 0 0 346.774 3.023 40 30 EGEBRN Cc1ccc(C2N=NC(=S)N2N=Cc2ccccc2[N+](=O)[O-])cc1 ZINC000006032907 452917149 /nfs/dbraw/zinc/91/71/49/452917149.db2.gz GTXLFGIBVIAIFZ-YVLHZVERSA-N 0 0 339.380 3.333 40 30 EGEBRN N#Cc1cccc(CSc2nnnn2-c2ccc(Cl)cc2)c1 ZINC000006034931 452917830 /nfs/dbraw/zinc/91/78/30/452917830.db2.gz HZUFWXWFTIESSG-UHFFFAOYSA-N 0 0 327.800 3.480 40 30 EGEBRN C#CCOc1ccc2ccccc2c1/C=C1/S/C(=N\C)N(C)C1=O ZINC000006303154 452932505 /nfs/dbraw/zinc/93/25/05/452932505.db2.gz GYSIBJWIMJIDCS-QHHAONBESA-N 0 0 336.416 3.384 40 30 EGEBRN Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/N1CCOCC1 ZINC000006684019 452969651 /nfs/dbraw/zinc/96/96/51/452969651.db2.gz LVMOXJLXIJUWFE-VCHYOVAHSA-N 0 0 339.226 3.154 40 30 EGEBRN CCN(CC)C(=S)SCC(=O)N(C)C1(C#N)CCCCC1 ZINC000007736701 453110441 /nfs/dbraw/zinc/11/04/41/453110441.db2.gz NZVRDGNDFSTNHY-UHFFFAOYSA-N 0 0 327.519 3.031 40 30 EGEBRN CNC(=S)N/N=C/c1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000008091923 453159694 /nfs/dbraw/zinc/15/96/94/453159694.db2.gz FPLFXNQXERWRNA-UFWORHAWSA-N 0 0 327.331 3.393 40 30 EGEBRN C=CCO[C@@H]1C[C@H]2C(=O)Nc3ccc(-c4ccccc4)cc3C(=O)N2C1 ZINC000008297220 453187164 /nfs/dbraw/zinc/18/71/64/453187164.db2.gz HLNJZIZWSJNSCR-APWZRJJASA-N 0 0 348.402 3.091 40 30 biogenic,in-vitro EGEBRN C=CCc1cccc(Cl)c1OCCCN1C(=O)NC(C)(C)C1=O ZINC000008750407 453233451 /nfs/dbraw/zinc/23/34/51/453233451.db2.gz NJTOZAFRFBVRPG-UHFFFAOYSA-N 0 0 336.819 3.168 40 30 EGEBRN COc1cc(CN=NC(N)=S)ccc1OCc1ccc(C)cc1 ZINC000008830406 453235038 /nfs/dbraw/zinc/23/50/38/453235038.db2.gz XYKOWDNGXCUZBU-VXLYETTFSA-N 0 0 329.425 3.161 40 30 aggregator EGEBRN COc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1C#N ZINC000009064053 453241392 /nfs/dbraw/zinc/24/13/92/453241392.db2.gz IXEUDNHCLZQYTL-UHFFFAOYSA-N 0 0 325.393 3.002 40 30 EGEBRN C=CCNC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000010364013 453288173 /nfs/dbraw/zinc/28/81/73/453288173.db2.gz TXCHDCDDVREJON-UHFFFAOYSA-N 0 0 344.436 3.020 40 30 EGEBRN CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1 ZINC000017109881 453629048 /nfs/dbraw/zinc/62/90/48/453629048.db2.gz MLHKTFSGUSTYAI-HTXNQAPBSA-N 0 0 346.452 3.405 40 30 EGEBRN Cc1cc(OCC(=O)Nc2ccc(C#N)c(Cl)c2)ccc1[N+](=O)[O-] ZINC000024520955 453736471 /nfs/dbraw/zinc/73/64/71/453736471.db2.gz SEDPOTQTRDGKHW-UHFFFAOYSA-N 0 0 345.742 3.446 40 30 EGEBRN C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2cccc(C#N)c2)C1=O ZINC000024980570 453753295 /nfs/dbraw/zinc/75/32/95/453753295.db2.gz FEFSDIQZNDPBON-NRFANRHFSA-N 0 0 345.402 3.014 40 30 EGEBRN N#Cc1ccccc1CN1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000025360039 453767523 /nfs/dbraw/zinc/76/75/23/453767523.db2.gz RHCRORIWINJCCF-UHFFFAOYSA-N 0 0 339.826 3.170 40 30 EGEBRN CC(C)(O)CN(Cc1ccccc1)C(=O)NCc1cccc(C#N)c1 ZINC000095463387 454217419 /nfs/dbraw/zinc/21/74/19/454217419.db2.gz PGRRSKJWNWTSCQ-UHFFFAOYSA-N 0 0 337.423 3.041 40 30 EGEBRN C=CCOC[C@H]1CN(Cc2ccsc2)Cc2nnn(CC3CC3)c21 ZINC000096045635 454267721 /nfs/dbraw/zinc/26/77/21/454267721.db2.gz YMHQIKIHXWMUIM-MRXNPFEDSA-N 0 0 344.484 3.052 40 30 EGEBRN N#C[C@H]1CN(C(=O)c2ccc3[nH]ccc3c2)CCN1Cc1ccccc1 ZINC000096406139 454324589 /nfs/dbraw/zinc/32/45/89/454324589.db2.gz DSHUNAAGYAWECG-IBGZPJMESA-N 0 0 344.418 3.018 40 30 EGEBRN N#Cc1c(Cl)cccc1Oc1cccc(C(=O)N2CCOCC2)c1 ZINC000096408368 454326574 /nfs/dbraw/zinc/32/65/74/454326574.db2.gz HCXVFJBORIPVQN-UHFFFAOYSA-N 0 0 342.782 3.476 40 30 EGEBRN Cc1nnc(-c2cccc(C#N)c2)n1Cc1nc(-c2ccsc2)no1 ZINC000096416366 454332348 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OFABHCUVDOROEK-JAIQZWGSSA-N 0 0 331.331 3.454 40 30 EGEBRN N#Cc1ccc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000003435626 210039143 /nfs/dbraw/zinc/03/91/43/210039143.db2.gz USFGAKXVKVNKIR-UHFFFAOYSA-N 0 0 348.189 3.234 40 30 EGEBRN O=S(=O)(/N=C\c1cc(Br)ccc1O)c1cccs1 ZINC000102962052 219244385 /nfs/dbraw/zinc/24/43/85/219244385.db2.gz RLJPAGCXRRUBGH-QPEQYQDCSA-N 0 0 346.227 3.024 40 30 EGEBRN C[C@@]12CC(=O)[C@@]3(F)[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC(=O)O2 ZINC000104014044 219339381 /nfs/dbraw/zinc/33/93/81/219339381.db2.gz KZCAONRIBQAREG-WTWWFLFCSA-N 0 0 334.387 3.085 40 30 EGEBRN CCC[C@]12C=C(OC)C(=O)[C@H](C1=O)[C@H](c1ccc3c(c1)OCO3)[C@@H]2C ZINC000104247639 219365517 /nfs/dbraw/zinc/36/55/17/219365517.db2.gz VZKISWAFIMEKDK-LKASSIKMSA-N 0 0 342.391 3.233 40 30 EGEBRN CC(C)c1nc(CN2CCN(Cc3ccc(C#N)cc3)CC2)cs1 ZINC000040105802 213265986 /nfs/dbraw/zinc/26/59/86/213265986.db2.gz HPJIPYZVGZJGHV-UHFFFAOYSA-N 0 0 340.496 3.456 40 30 EGEBRN O=Cc1ccc(C#CCCCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000073633285 216401536 /nfs/dbraw/zinc/40/15/36/216401536.db2.gz AMIHARCFKMJCFM-UHFFFAOYSA-N 0 0 331.371 3.317 40 30 EGEBRN O=C(NCC#Cc1ccccc1)c1cc(Br)ccc1F ZINC000022509443 212301715 /nfs/dbraw/zinc/30/17/15/212301715.db2.gz NTDKIYYPGDMPIK-UHFFFAOYSA-N 0 0 332.172 3.370 40 30 EGEBRN C#CCOC(=O)/C=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000216896319 241220393 /nfs/dbraw/zinc/22/03/93/241220393.db2.gz KIRVBZOVBPKYCY-DHZHZOJOSA-N 0 0 337.331 3.363 40 30 EGEBRN COC[C@@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218044987 241294299 /nfs/dbraw/zinc/29/42/99/241294299.db2.gz RUEZDNIUIFOANR-QYZOEREBSA-N 0 0 341.432 3.091 40 30 EGEBRN CCCCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)=O)cc1C#N ZINC000225803147 242042966 /nfs/dbraw/zinc/04/29/66/242042966.db2.gz OHESXUOZPFFHEV-SFHVURJKSA-N 0 0 332.400 3.407 40 30 EGEBRN COc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)c(C#N)c1 ZINC000225769784 242026454 /nfs/dbraw/zinc/02/64/54/242026454.db2.gz DCKVJGUVSSVWLK-UHFFFAOYSA-N 0 0 336.391 3.254 40 30 EGEBRN C[C@H](Oc1ccn(-c2ccccc2)n1)C(=O)Nc1cccc(C#N)c1 ZINC000227158733 242122822 /nfs/dbraw/zinc/12/28/22/242122822.db2.gz JIVVCWCQDIFFDG-AWEZNQCLSA-N 0 0 332.363 3.150 40 30 EGEBRN N#Cc1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc1N ZINC000020457433 212132646 /nfs/dbraw/zinc/13/26/46/212132646.db2.gz AAWDBOZPZLVYOL-UHFFFAOYSA-N 0 0 328.784 3.036 40 30 EGEBRN N#Cc1c(Cl)nsc1N[C@@H](CO)Cc1c[nH]c2ccccc12 ZINC000078666679 217098399 /nfs/dbraw/zinc/09/83/99/217098399.db2.gz WSLPGOIKAFHHOP-SNVBAGLBSA-N 0 0 332.816 3.165 40 30 EGEBRN Cc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1 ZINC000096102875 218595784 /nfs/dbraw/zinc/59/57/84/218595784.db2.gz HBJIUVFXTNSJSK-UHFFFAOYSA-N 0 0 336.395 3.337 40 30 EGEBRN N#Cc1cccnc1OC1CCN(C(=O)c2ccc(Cl)s2)CC1 ZINC000096119295 218611685 /nfs/dbraw/zinc/61/16/85/218611685.db2.gz IKPYVHYHYKZJPJ-UHFFFAOYSA-N 0 0 347.827 3.352 40 30 EGEBRN C[C@H]1C[C@H]1[C@H](NS(=O)(=O)CCCC#N)c1ccc(Cl)cc1 ZINC000096428567 218801331 /nfs/dbraw/zinc/80/13/31/218801331.db2.gz FMHNQUUBOSAELJ-NILFDRSVSA-N 0 0 326.849 3.260 40 30 EGEBRN O=C1CS/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N1c1ccccc1 ZINC000005375953 210452184 /nfs/dbraw/zinc/45/21/84/210452184.db2.gz VIOLUHUDMBGGNU-IUMGADTDSA-N 0 0 340.364 3.065 40 30 EGEBRN C#CCOc1ccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1OC ZINC000004997981 210354578 /nfs/dbraw/zinc/35/45/78/210354578.db2.gz AQDAYQVSXBGOHX-SFQUDFHCSA-N 0 0 347.370 3.360 40 30 EGEBRN COc1ccc([C@H](C#N)OC(C)=O)c(OCc2ccccc2)c1OC ZINC000000036423 208554164 /nfs/dbraw/zinc/55/41/64/208554164.db2.gz YZLFKAJTDDGTTA-KRWDZBQOSA-N 0 0 341.363 3.411 40 30 EGEBRN C/C(=N\NC(=S)NC1CCCCC1)c1ccc2c(c1)OCCCO2 ZINC000007013674 208572063 /nfs/dbraw/zinc/57/20/63/208572063.db2.gz AGQITWDQOOTMTQ-DEDYPNTBSA-N 0 0 347.484 3.369 40 30 EGEBRN COc1ccc2ccccc2c1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409353501 257872392 /nfs/dbraw/zinc/87/23/92/257872392.db2.gz MCLMJRVIARCEMG-UHFFFAOYSA-N 0 0 345.358 3.146 40 30 EGEBRN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(F)cc3)c2C)C1=O ZINC000409124018 257877908 /nfs/dbraw/zinc/87/79/08/257877908.db2.gz GKQQDZAXQZKXJO-GZTJUZNOSA-N 0 0 339.370 3.312 40 30 EGEBRN C=CCn1c(SCc2cncc(F)c2)nnc1-c1ccccn1 ZINC000330032444 258002191 /nfs/dbraw/zinc/00/21/91/258002191.db2.gz NCHRDKKPLINXOI-UHFFFAOYSA-N 0 0 327.388 3.353 40 30 EGEBRN C=CCCc1ccccc1NC(=O)N1C[C@@H](C)O[C@@]2(CCOC2)C1 ZINC000330033233 258002298 /nfs/dbraw/zinc/00/22/98/258002298.db2.gz XYYKGFVLQZNUMH-BEFAXECRSA-N 0 0 330.428 3.231 40 30 EGEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(F)cc3)C2(C#N)C#N)cc1 ZINC000218366600 292186245 /nfs/dbraw/zinc/18/62/45/292186245.db2.gz KLGQLCVNOJYCMT-IAGOWNOFSA-N 0 0 340.379 3.107 40 30 EGEBRN Cc1cscc1NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000269605587 267557589 /nfs/dbraw/zinc/55/75/89/267557589.db2.gz MDQIFZJBHNTVQT-UHFFFAOYSA-N 0 0 340.452 3.278 40 30 EGEBRN CSc1nc2ncn(CC#Cc3ccc(Cl)cc3)c(=O)c2s1 ZINC000085251051 278180030 /nfs/dbraw/zinc/18/00/30/278180030.db2.gz SGYLGHUQEBSSNP-UHFFFAOYSA-N 0 0 347.852 3.280 40 30 EGEBRN O=C1C(=NNc2ccccn2)c2cc(Cl)ccc2N1C1CSC1 ZINC000223740324 280247490 /nfs/dbraw/zinc/24/74/90/280247490.db2.gz XKZLKQDHVHFXQX-HKWRFOASSA-N 0 0 344.827 3.013 40 30 EGEBRN N#CCSCC(=O)Nc1cc(F)c(Br)cc1Cl ZINC000252506885 455816319 /nfs/dbraw/zinc/81/63/19/455816319.db2.gz WCLLPXMLSYSNPI-UHFFFAOYSA-N 0 0 337.601 3.437 40 30 EGEBRN Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NCCc1cccc(C#N)c1 ZINC000390835432 324284499 /nfs/dbraw/zinc/28/44/99/324284499.db2.gz NRYLPEXAWMOTMG-UHFFFAOYSA-N 0 0 338.367 3.448 40 30 EGEBRN O=S(=O)(c1ccc2ccccc2c1)N(C[C@@H]1CO1)c1ccccc1 ZINC000000380614 452576148 /nfs/dbraw/zinc/57/61/48/452576148.db2.gz YXMGARRZHSKZJO-GOSISDBHSA-N 0 0 339.416 3.434 40 30 EGEBRN COc1ccc(C(=O)N2C[C@@]3(C)[C@@H]4CC[C@@]3(C)[C@@]2(C#N)C4)cc1OC ZINC000001075786 452645530 /nfs/dbraw/zinc/64/55/30/452645530.db2.gz LPPVWMDNFLZLBE-YGBSJELFSA-N 0 0 340.423 3.248 40 30 EGEBRN CN1/C(=N/c2ccccc2)SC[C@@]1(O)c1ccc([N+](=O)[O-])cc1 ZINC000001462290 452666074 /nfs/dbraw/zinc/66/60/74/452666074.db2.gz HJGBRCFEUHMIBI-CFBLSMTOSA-N 0 0 329.381 3.106 40 30 EGEBRN COc1ccc(/C=C2/Oc3c(c(OC)cc(OC)c3OC)C2=O)cc1 ZINC000001562292 452667633 /nfs/dbraw/zinc/66/76/33/452667633.db2.gz JSXRDAWPUVMIFI-NTEUORMPSA-N 0 0 342.347 3.337 40 30 EGEBRN CN(C(=O)CCC=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1 ZINC000001657237 452672125 /nfs/dbraw/zinc/67/21/25/452672125.db2.gz INHHWKPOIGBWOO-UHFFFAOYSA-N 0 0 342.351 3.116 40 30 EGEBRN CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000005197207 452847066 /nfs/dbraw/zinc/84/70/66/452847066.db2.gz MTQALLSXLREZEC-OBGWFSINSA-N 0 0 328.324 3.219 40 30 EGEBRN O=C1C(=O)/C(=C\c2cc(Br)ccc2O)c2ccccc21 ZINC000005604663 452888636 /nfs/dbraw/zinc/88/86/36/452888636.db2.gz KTNDDOMDZRPJKA-JYRVWZFOSA-N 0 0 329.149 3.461 40 30 EGEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(C)C)cc2)cc1 ZINC000005746331 452899033 /nfs/dbraw/zinc/89/90/33/452899033.db2.gz NUAXILQTEBFTEN-LDADJPATSA-N 0 0 332.425 3.095 40 30 EGEBRN CC(=O)Nc1ccc2nc(NC(=O)c3ccc(C#N)cc3F)oc2c1 ZINC000006305068 452933762 /nfs/dbraw/zinc/93/37/62/452933762.db2.gz ZKROXSWAWWTECQ-UHFFFAOYSA-N 0 0 338.298 3.049 40 30 EGEBRN O=C1Nc2ccccc2[C@]1(O)C/C(=N/O)c1ccc2ccccc2c1 ZINC000006576594 452956672 /nfs/dbraw/zinc/95/66/72/452956672.db2.gz JZWCJJYBAYUZIP-AFHODHPKSA-N 0 0 332.359 3.248 40 30 EGEBRN Cn1c2ccccc2nc1NN=Cc1cc2c(cc1Cl)OCO2 ZINC000007343416 453062168 /nfs/dbraw/zinc/06/21/68/453062168.db2.gz KYPZVLRRNLNLJU-QGMBQPNBSA-N 0 0 328.759 3.401 40 30 EGEBRN CCC1N=NC(=S)N1N=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008183022 453175135 /nfs/dbraw/zinc/17/51/35/453175135.db2.gz NLYFRXIWCBQJDO-CXUHLZMHSA-N 0 0 343.368 3.180 40 30 EGEBRN COc1ccc(C(C)N=Nc2c(F)c(F)nc(F)c2F)c(OC)c1 ZINC000008403214 453201544 /nfs/dbraw/zinc/20/15/44/453201544.db2.gz MHZGNTLYVVIAQL-QPSGOUHRSA-N 0 0 343.280 3.491 40 30 EGEBRN Cc1sc(NC(=S)NC(=O)C=Cc2ccco2)c(C#N)c1C ZINC000009140948 453244517 /nfs/dbraw/zinc/24/45/17/453244517.db2.gz SGANLNCLQDKFLG-AATRIKPKSA-N 0 0 331.422 3.356 40 30 EGEBRN Cc1ccc(NC(=O)NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(C)c1 ZINC000012819166 453410938 /nfs/dbraw/zinc/41/09/38/453410938.db2.gz NKNREVUNTABJKR-CQSZACIVSA-N 0 0 337.379 3.291 40 30 EGEBRN CCOC(=O)/C(OC(C)=O)=C1\C=C(C(=O)c2ccccc2)CCC1 ZINC000016951507 453624446 /nfs/dbraw/zinc/62/44/46/453624446.db2.gz PUTYHJQYTJSBHY-FBMGVBCBSA-N 0 0 328.364 3.360 40 30 EGEBRN Cc1ccc(Cl)c2c1NC(=O)C2=NNc1ccccc1[N+](=O)[O-] ZINC000016916707 453624541 /nfs/dbraw/zinc/62/45/41/453624541.db2.gz YIWFVZVLMVTVKP-UHFFFAOYSA-N 0 0 330.731 3.325 40 30 EGEBRN CCOc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C ZINC000032591135 453878308 /nfs/dbraw/zinc/87/83/08/453878308.db2.gz JCZINTPVECMVLW-UHFFFAOYSA-N 0 0 330.409 3.261 40 30 EGEBRN CCOc1cc(/C=N\OCC(=O)Nc2ccccc2C)ccc1OC ZINC000033409110 453915080 /nfs/dbraw/zinc/91/50/80/453915080.db2.gz VOLKXVPNIUVTGD-NDENLUEZSA-N 0 0 342.395 3.392 40 30 EGEBRN OCCn1c2ccc3ccccc3c2nc1NN=Cc1ccccc1O ZINC000085905509 454041157 /nfs/dbraw/zinc/04/11/57/454041157.db2.gz MRWXHKXZVWTVAC-BKUYFWCQSA-N 0 0 346.390 3.333 40 30 EGEBRN N#Cc1ccc(S(=O)(=O)N[C@H]2CCc3cc(Cl)ccc32)cc1 ZINC000057021773 454097332 /nfs/dbraw/zinc/09/73/32/454097332.db2.gz JMPRJJBPZQNHKD-INIZCTEOSA-N 0 0 332.812 3.177 40 30 EGEBRN Cc1csc(C(=O)N(C)[C@@H](C)CC#N)c1I ZINC000191075301 455437673 /nfs/dbraw/zinc/43/76/73/455437673.db2.gz WKYSFQYHTPLISO-QMMMGPOBSA-N 0 0 348.209 3.035 40 30 EGEBRN COc1ccccc1[C@H](C#N)NC(=O)Cc1cc(-c2ccccc2)on1 ZINC000096427199 454340525 /nfs/dbraw/zinc/34/05/25/454340525.db2.gz QZFLGNFSWXXBNP-KRWDZBQOSA-N 0 0 347.374 3.274 40 30 EGEBRN CC(C)c1ncc(Cl)c(C(=O)N(CCC#N)CC(F)(F)F)n1 ZINC000096444428 454351810 /nfs/dbraw/zinc/35/18/10/454351810.db2.gz DZSCDYNKFRXUII-UHFFFAOYSA-N 0 0 334.729 3.172 40 30 EGEBRN CC(C)(C#N)C(=O)NCc1ccc(OC(F)F)cc1OC(F)F ZINC000096466947 454360714 /nfs/dbraw/zinc/36/07/14/454360714.db2.gz QTIWGCXTRWUTAI-UHFFFAOYSA-N 0 0 334.269 3.055 40 30 EGEBRN Cc1nnc(C(=O)NCc2cccc(-c3ccc(C#N)s3)c2)s1 ZINC000096502790 454372688 /nfs/dbraw/zinc/37/26/88/454372688.db2.gz NBLGDLDGLYBGOO-UHFFFAOYSA-N 0 0 340.433 3.377 40 30 EGEBRN C=CCOc1c(I)cc(/C=N\O)cc1OCC ZINC000100250391 454465054 /nfs/dbraw/zinc/46/50/54/454465054.db2.gz KLKMXKOZSAKDFH-ZSOIEALJSA-N 0 0 347.152 3.063 40 30 EGEBRN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1coc(Br)c1 ZINC000122124919 454509772 /nfs/dbraw/zinc/50/97/72/454509772.db2.gz JPNPOORSFGABJK-JTQLQIEISA-N 0 0 344.168 3.419 40 30 EGEBRN O=C(Cc1ccc(OC(F)(F)F)cc1)NCC#Cc1ccccc1 ZINC000048775221 454514462 /nfs/dbraw/zinc/51/44/62/454514462.db2.gz AFPYMDLWKYTAMU-UHFFFAOYSA-N 0 0 333.309 3.296 40 30 EGEBRN CCN(CC)c1ccc(/C=C2/S/C(=N/C)N(C)C2=O)c(OC)c1 ZINC000103589302 454564159 /nfs/dbraw/zinc/56/41/59/454564159.db2.gz SVLDCNOTCXTLEJ-JQJQOIMSSA-N 0 0 333.457 3.073 40 30 EGEBRN Cn1cc([C@H](NC(=O)Nc2cccc(C#N)c2)c2ccc(F)cc2)cn1 ZINC000185654413 455590310 /nfs/dbraw/zinc/59/03/10/455590310.db2.gz UZWVTZHAQOCRLG-GOSISDBHSA-N 0 0 349.369 3.342 40 30 EGEBRN N#C[C@H]1CCC[C@@H](Nc2cccc(OCC(=O)N3CCCC3)c2)C1 ZINC000193094118 455741330 /nfs/dbraw/zinc/74/13/30/455741330.db2.gz VJJAXONNJDYULS-JKSUJKDBSA-N 0 0 327.428 3.182 40 30 EGEBRN Cc1ccnc(N2CCO[C@@H](c3ccc(OC(F)F)cc3)C2)c1C#N ZINC000253427033 455845219 /nfs/dbraw/zinc/84/52/19/455845219.db2.gz VJCMPNRKJFPBOI-MRXNPFEDSA-N 0 0 345.349 3.441 40 30 EGEBRN N#Cc1nn(-c2ccccc2Cl)nc1N1CCc2ccccc2C1 ZINC000256048656 455878957 /nfs/dbraw/zinc/87/89/57/455878957.db2.gz VEFQFMAUADJDIG-UHFFFAOYSA-N 0 0 335.798 3.355 40 30 EGEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OC ZINC000208814213 456020173 /nfs/dbraw/zinc/02/01/73/456020173.db2.gz VZHKAIQUEAMDJC-BJMVGYQFSA-N 0 0 340.173 3.173 40 30 EGEBRN Cc1ccc(S(=O)(=O)OC[C@]23CC[C@](C)([C@@H](O)C2)C3(C)C)cc1 ZINC000216341947 456028947 /nfs/dbraw/zinc/02/89/47/456028947.db2.gz ZFXRPTRISLWUBJ-JQHSSLGASA-N 0 0 338.469 3.278 40 30 EGEBRN CCCc1nc(N)nc(Cc2ccc(Br)cc2)c1C#N ZINC000223699890 456060059 /nfs/dbraw/zinc/06/00/59/456060059.db2.gz UOMPVNIPYVSQHT-UHFFFAOYSA-N 0 0 331.217 3.236 40 30 EGEBRN COC(=O)COc1ccc(/C=N\c2ccc(OC)cc2OC)cc1 ZINC000408806763 457589041 /nfs/dbraw/zinc/58/90/41/457589041.db2.gz BQLSOPBXJZGCHB-ODLFYWEKSA-N 0 0 329.352 3.006 40 30 EGEBRN O=[N+]([O-])c1cccnc1N=NCc1ccc(N2CCCC2)c(F)c1 ZINC000409067494 457592728 /nfs/dbraw/zinc/59/27/28/457592728.db2.gz QZUOUXCBZFMOPX-YBFXNURJSA-N 0 0 329.335 3.175 40 30 EGEBRN O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)c(Br)c1 ZINC000409079559 457593499 /nfs/dbraw/zinc/59/34/99/457593499.db2.gz KYETWTKFKTXXDL-WQLSENKSSA-N 0 0 344.164 3.499 40 30 EGEBRN Cc1cc([N+](=O)[O-])ccc1/N=C\c1ccc(N2CCOCC2)cc1 ZINC000409107620 457593828 /nfs/dbraw/zinc/59/38/28/457593828.db2.gz SOXBITMZURXESV-UYRXBGFRSA-N 0 0 325.368 3.490 40 30 EGEBRN CC(=CC(=O)c1ccc(C)o1)Nc1ccc(NN2CCOCC2)cc1 ZINC000409353481 457598337 /nfs/dbraw/zinc/59/83/37/457598337.db2.gz LUTGXRKAZWBJJC-BUHFOSPRSA-N 0 0 341.411 3.446 40 30 EGEBRN Brc1ccccc1/C=N\N1CCN(c2ccccn2)CC1 ZINC000015658567 518224220 /nfs/dbraw/zinc/22/42/20/518224220.db2.gz PNRMBEJYEILTKO-UYRXBGFRSA-N 0 0 345.244 3.000 40 30 EGEBRN C=CCNC(=O)c1ccccc1NC(=O)Cc1ccccc1Cl ZINC000022614232 518939427 /nfs/dbraw/zinc/93/94/27/518939427.db2.gz FYDDOBQBJVLQHX-UHFFFAOYSA-N 0 0 328.799 3.437 40 30 EGEBRN C=CCNS(=O)(=O)Cc1ccc(NCc2ccccc2F)cc1 ZINC000095429014 518954606 /nfs/dbraw/zinc/95/46/06/518954606.db2.gz VTQJWWNICUPRQW-UHFFFAOYSA-N 0 0 334.416 3.043 40 30 EGEBRN CC1(C#N)CCN(C(=O)NCc2sccc2Br)CC1 ZINC000272421667 520210084 /nfs/dbraw/zinc/21/00/84/520210084.db2.gz DHNZJBJYWLSSBI-UHFFFAOYSA-N 0 0 342.262 3.346 40 30 EGEBRN CCOc1ccc(CN=Nc2nncc(-c3ccccc3)n2)cc1OC ZINC000004351342 520853364 /nfs/dbraw/zinc/85/33/64/520853364.db2.gz ZCVMMPCGJARADN-UDWIEESQSA-N 0 0 349.394 3.392 40 30 EGEBRN CC[C@]1(C)C[C@](O)(CC/N=C/c2ccc(OC)c(OC)c2)CCO1 ZINC000004026761 523599473 /nfs/dbraw/zinc/59/94/73/523599473.db2.gz JPFVAGVFSAETKK-DKGLQNEVSA-N 0 0 335.444 3.223 40 30 biogenic EGEBRN COc1ccccc1CC/C(C)=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000005082189 524391402 /nfs/dbraw/zinc/39/14/02/524391402.db2.gz QZMXNQDKDHPSHH-XDJHFCHBSA-N 0 0 346.452 3.291 40 30 EGEBRN N#C[C@@H]1CCCC[C@H]1OC(=O)C1CCN(C(=O)c2ccccc2)CC1 ZINC000096442000 526499859 /nfs/dbraw/zinc/49/98/59/526499859.db2.gz COUKHNMYSLETNC-ZWKOTPCHSA-N 0 0 340.423 3.164 40 30 EGEBRN CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 ZINC000225825867 534958194 /nfs/dbraw/zinc/95/81/94/534958194.db2.gz AQJINJIMTWRRRK-GOSISDBHSA-N 0 0 332.400 3.407 40 30 EGEBRN COCCOc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl ZINC000225876109 536593184 /nfs/dbraw/zinc/59/31/84/536593184.db2.gz JMTKMUNHCFYHDD-UHFFFAOYSA-N 0 0 340.210 3.322 40 30 EGEBRN CCCCOc1ccc([C@H]2C(C(C)=O)C(C)=Nc3ncnn32)cc1 ZINC000004342111 210175734 /nfs/dbraw/zinc/17/57/34/210175734.db2.gz HAKWZEOGDQLIGH-KRWDZBQOSA-N 0 0 326.400 3.335 40 30 EGEBRN Cc1ccc(I)c(Oc2cnc(C#N)cn2)c1 ZINC000126181113 222665773 /nfs/dbraw/zinc/66/57/73/222665773.db2.gz UUMCHBUZHBWEOU-UHFFFAOYSA-N 0 0 337.120 3.054 40 30 EGEBRN Cc1[nH]c2ccccc2c1C=NN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000003580892 210058935 /nfs/dbraw/zinc/05/89/35/210058935.db2.gz VSHLYOQWRKUINV-RGVLZGJSSA-N 0 0 338.411 3.311 40 30 EGEBRN C=CCn1c2cc(C)sc2c2cnn([C@@H](C)C(=O)OCC)c(=O)c21 ZINC000072334536 216155912 /nfs/dbraw/zinc/15/59/12/216155912.db2.gz CPRBUSKQECGFIW-NSHDSACASA-N 0 0 345.424 3.031 40 30 EGEBRN CCn1c2ccc(C#N)cc2nc1NC(=O)[C@@H]1CCOc2ccccc21 ZINC000132118820 223302220 /nfs/dbraw/zinc/30/22/20/223302220.db2.gz ZQIVPUSEVLKERI-OAHLLOKOSA-N 0 0 346.390 3.433 40 30 EGEBRN Cc1cccc(N2CCO[C@@H]2c2cn(Cc3ccc(C#N)cc3)nn2)c1 ZINC000216759808 241210610 /nfs/dbraw/zinc/21/06/10/241210610.db2.gz FKHSUYPAWWRGRC-HXUWFJFHSA-N 0 0 345.406 3.042 40 30 EGEBRN Cc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C#N)n[nH]1 ZINC000020195622 212110164 /nfs/dbraw/zinc/11/01/64/212110164.db2.gz FAZCQMOJDFEBMU-UHFFFAOYSA-N 0 0 349.419 3.383 40 30 EGEBRN CC(C)(C)NC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1 ZINC000019083091 211999887 /nfs/dbraw/zinc/99/98/87/211999887.db2.gz FIRGDOCOOPDPPY-UHFFFAOYSA-N 0 0 344.418 3.195 40 30 EGEBRN COc1cccc([C@H](C#N)NC(=O)Cc2cccc(Cl)c2)c1OC ZINC000078510868 217065721 /nfs/dbraw/zinc/06/57/21/217065721.db2.gz YIIIHODEPZSNHF-HNNXBMFYSA-N 0 0 344.798 3.281 40 30 EGEBRN COc1ccccc1[C@H](C#N)NC(=O)c1ccccc1Br ZINC000079047027 217180765 /nfs/dbraw/zinc/18/07/65/217180765.db2.gz GJXWFUYRYWYUES-AWEZNQCLSA-N 0 0 345.196 3.452 40 30 EGEBRN N#Cc1ccccc1OCC(=O)NCCc1ccc(C(F)(F)F)cc1 ZINC000015316489 211815150 /nfs/dbraw/zinc/81/51/50/211815150.db2.gz KVGGTJUECMPGLE-UHFFFAOYSA-N 0 0 348.324 3.315 40 30 EGEBRN COc1cccc(/C=N/NC(N)=S)c1OCc1cccc(Cl)c1 ZINC000013545775 211575352 /nfs/dbraw/zinc/57/53/52/211575352.db2.gz GHYNVHHGNITEER-DJKKODMXSA-N 0 0 349.843 3.095 40 30 EGEBRN CC(N=Nc1c(F)c(F)nc(F)c1F)c1ccc2c(c1)OCO2 ZINC000008403447 210948583 /nfs/dbraw/zinc/94/85/83/210948583.db2.gz QQXHNJWRMDSVBK-CGOBSMCZSA-N 0 0 327.237 3.203 40 30 EGEBRN C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)[C@@H](N1CC1)CC1=CC(=O)CC[C@@]13C ZINC000118917942 221203235 /nfs/dbraw/zinc/20/32/35/221203235.db2.gz TVLJGVSJCIAMRD-UJPCIWJBSA-N 0 0 329.484 3.173 40 30 EGEBRN C=CCN1C(=O)/C(=C\c2ccco2)C(=O)N(c2ccccc2)C1=S ZINC000408730604 257890381 /nfs/dbraw/zinc/89/03/81/257890381.db2.gz RSXLAQQXKSCOEW-NTCAYCPXSA-N 0 0 338.388 3.009 40 30 EGEBRN COc1cc(OC)c(/C=N/OCc2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000408594071 257895024 /nfs/dbraw/zinc/89/50/24/257895024.db2.gz RXISEJSYIXQWSB-VCHYOVAHSA-N 0 0 346.339 3.171 40 30 EGEBRN CCCCCn1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 ZINC000225870215 257916032 /nfs/dbraw/zinc/91/60/32/257916032.db2.gz UHGNHDJPLKMANB-UHFFFAOYSA-N 0 0 337.471 3.459 40 30 EGEBRN CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1ccc(C)cc1)O2 ZINC000102720709 288491693 /nfs/dbraw/zinc/49/16/93/288491693.db2.gz PSEFZTALOJAXRE-MDUILUSMSA-N 0 0 334.379 3.360 40 30 EGEBRN COC[C@]1(C#N)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000242649093 455271178 /nfs/dbraw/zinc/27/11/78/455271178.db2.gz RUEZDNIUIFOANR-IPMKNSEASA-N 0 0 341.432 3.091 40 30 EGEBRN Cc1sc2nc(C)n(/N=C/c3cccc([N+](=O)[O-])c3)c(=O)c2c1C ZINC000000305053 452559243 /nfs/dbraw/zinc/55/92/43/452559243.db2.gz XHKQJNBDAANCNU-CAOOACKPSA-N 0 0 342.380 3.174 40 30 EGEBRN Cc1c(C#N)c(NC(=O)c2ccco2)sc1C(=O)N1CCCC1 ZINC000000350676 452568256 /nfs/dbraw/zinc/56/82/56/452568256.db2.gz XWJFKHNOSVVXLB-UHFFFAOYSA-N 0 0 329.381 3.010 40 30 EGEBRN Cc1ccc(S(=O)(=O)N/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000001726826 452677565 /nfs/dbraw/zinc/67/75/65/452677565.db2.gz RGNFUPWYQNYCNG-XDHOZWIPSA-N 0 0 340.404 3.166 40 30 EGEBRN Cc1ccc(S(=O)(=O)N/N=C2\CC(C)(C)CC(=O)C2(C)C)cc1 ZINC000005201735 452846573 /nfs/dbraw/zinc/84/65/73/452846573.db2.gz SDDNDZSHMKXSMT-NBVRZTHBSA-N 0 0 336.457 3.045 40 30 EGEBRN Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)S2)c1 ZINC000005533024 452883000 /nfs/dbraw/zinc/88/30/00/452883000.db2.gz LQDAGYRLZNHECS-WQLSENKSSA-N 0 0 329.337 3.388 40 30 EGEBRN N#Cc1ccc(OCC(=O)Oc2ccccc2Br)cc1 ZINC000005559464 452884807 /nfs/dbraw/zinc/88/48/07/452884807.db2.gz SWEVQCLGZPKYOK-UHFFFAOYSA-N 0 0 332.153 3.305 40 30 EGEBRN CC1=NN(c2ccccc2)C(=O)[C@@]12[C@H](c1ccccc1)C2(C#N)C#N ZINC000005721890 452897373 /nfs/dbraw/zinc/89/73/73/452897373.db2.gz FHDQRKRZCSVIJW-XLIONFOSSA-N 0 0 326.359 3.226 40 30 EGEBRN O=C1Nc2c(cc(Cl)cc2Cl)/C1=N\N=C/c1ccccc1O ZINC000005707086 452897830 /nfs/dbraw/zinc/89/78/30/452897830.db2.gz DZQYOAFZPRHYMC-WSVATBPTSA-N 0 0 334.162 3.474 40 30 EGEBRN N#Cc1cccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1 ZINC000007395816 453069971 /nfs/dbraw/zinc/06/99/71/453069971.db2.gz ASEMRSQDLRCSBS-UHFFFAOYSA-N 0 0 348.280 3.373 40 30 EGEBRN COc1cc(OC)c([N+](=O)[O-])cc1/C=N/NCc1ccc(Cl)cc1 ZINC000010118847 453277400 /nfs/dbraw/zinc/27/74/00/453277400.db2.gz KUKVXPNJOGRQTM-VXLYETTFSA-N 0 0 349.774 3.389 40 30 EGEBRN C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3cccnc3)c2C)C1=O ZINC000016268672 453598448 /nfs/dbraw/zinc/59/84/48/453598448.db2.gz ACLCYWLQMVIFEV-YBEGLDIGSA-N 0 0 337.404 3.159 40 30 EGEBRN C=CCNC(=O)c1ccccc1NC(=O)CCCOc1ccccc1 ZINC000022614212 453695284 /nfs/dbraw/zinc/69/52/84/453695284.db2.gz NBKNDAMVIIXCHB-UHFFFAOYSA-N 0 0 338.407 3.400 40 30 EGEBRN CCOC(=O)C1(C(=O)N[C@@H](C#N)c2cccc(Cl)c2Cl)CC1 ZINC000181843759 455388435 /nfs/dbraw/zinc/38/84/35/455388435.db2.gz TVVJIRTUVAVUCW-NSHDSACASA-N 0 0 341.194 3.018 40 30 EGEBRN COc1cc2c(cc1OC)C(=NNc1ccc(Cl)cc1)C(=O)N2 ZINC000043905050 454083055 /nfs/dbraw/zinc/08/30/55/454083055.db2.gz MBADTMYSKASCMG-UHFFFAOYSA-N 0 0 331.759 3.126 40 30 EGEBRN N#Cc1ccncc1N1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000095455613 454215247 /nfs/dbraw/zinc/21/52/47/454215247.db2.gz CZBYMXLMCJXSBD-UHFFFAOYSA-N 0 0 342.402 3.069 40 30 EGEBRN N#Cc1cccnc1OC1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000096102854 454282250 /nfs/dbraw/zinc/28/22/50/454282250.db2.gz WAUCIIJYSQLCBM-UHFFFAOYSA-N 0 0 341.798 3.290 40 30 EGEBRN N#C[C@]1(NC(=O)/C=C/c2csc(Br)c2)CCSC1 ZINC000096407526 454325416 /nfs/dbraw/zinc/32/54/16/454325416.db2.gz JSNKWRASYITJBO-YYRQZUAOSA-N 0 0 343.271 3.039 40 30 EGEBRN C=CCOc1ccc(C(F)(F)F)cc1C(=O)NC1CCC(O)CC1 ZINC000096416868 454333208 /nfs/dbraw/zinc/33/32/08/454333208.db2.gz PWGBCQYNNRVTMH-UHFFFAOYSA-N 0 0 343.345 3.304 40 30 EGEBRN N#C[C@H]1CCCC[C@@H]1OC(=O)CCN1C(=O)CCc2cc(F)ccc21 ZINC000096441995 454350869 /nfs/dbraw/zinc/35/08/69/454350869.db2.gz ZJJNQXMLKNEZEG-PBHICJAKSA-N 0 0 344.386 3.121 40 30 EGEBRN Cc1ccc(CC(=O)Nc2n[nH]c(-c3c(F)cccc3F)n2)cn1 ZINC000096449584 454355099 /nfs/dbraw/zinc/35/50/99/454355099.db2.gz IUQYGMZDBFFBLS-UHFFFAOYSA-N 0 0 329.310 3.284 40 30 EGEBRN CCn1nc(C)c(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)c1C ZINC000079336418 454399160 /nfs/dbraw/zinc/39/91/60/454399160.db2.gz NCLUQQSKOARXOJ-BQYQJAHWSA-N 0 0 330.384 3.139 40 30 EGEBRN N#CCC(=O)Nc1ccc(Oc2cccc(Br)c2)nc1 ZINC000097377871 454434291 /nfs/dbraw/zinc/43/42/91/454434291.db2.gz UZMODKQYHSNAOG-UHFFFAOYSA-N 0 0 332.157 3.489 40 30 EGEBRN COc1cccc(CN=Nc2ccc([N+](=O)[O-])cn2)c1OC(C)C ZINC000137883637 454786566 /nfs/dbraw/zinc/78/65/66/454786566.db2.gz RENLPKFMNZXXBG-NVMNQCDNSA-N 0 0 330.344 3.232 40 30 EGEBRN N#CCCCOc1cccnc1NC(=O)N1CCc2ccccc2C1 ZINC000186441536 455768829 /nfs/dbraw/zinc/76/88/29/455768829.db2.gz FQQZMNXKYYNEHB-UHFFFAOYSA-N 0 0 336.395 3.354 40 30 EGEBRN Cc1nsc(NCc2cccnc2OCC(F)(F)F)c1C#N ZINC000253415471 455841464 /nfs/dbraw/zinc/84/14/64/455841464.db2.gz YBLPQJTXGSJWDA-UHFFFAOYSA-N 0 0 328.319 3.271 40 30 EGEBRN Cc1ccnc(N2CCO[C@H](c3cccc(OC(F)F)c3)C2)c1C#N ZINC000253427198 455845196 /nfs/dbraw/zinc/84/51/96/455845196.db2.gz XIUSAQDJHKDQTE-INIZCTEOSA-N 0 0 345.349 3.441 40 30 EGEBRN C=CCc1cccc(C=NN2CCN(Cc3ccccc3)CC2)c1O ZINC000254416916 455855370 /nfs/dbraw/zinc/85/53/70/455855370.db2.gz LWAMRPZXYOPFHT-UHFFFAOYSA-N 0 0 335.451 3.272 40 30 EGEBRN CCOc1ccccc1-n1nc(C#N)c(N2CCCC[C@H]2CC)n1 ZINC000256047613 455878791 /nfs/dbraw/zinc/87/87/91/455878791.db2.gz NLDOAELWELDQJD-CQSZACIVSA-N 0 0 325.416 3.307 40 30 EGEBRN N#Cc1cccc(NC(=O)CCn2ccnc2C(=O)c2ccccc2)c1 ZINC000195562213 455984899 /nfs/dbraw/zinc/98/48/99/455984899.db2.gz WPIFWKQAEJWKKE-UHFFFAOYSA-N 0 0 344.374 3.015 40 30 EGEBRN CCCCSc1nc(N)c(C#N)c(COc2cccc(OC)c2)n1 ZINC000223692317 456059773 /nfs/dbraw/zinc/05/97/73/456059773.db2.gz KMLNEWVMIWDDCX-UHFFFAOYSA-N 0 0 344.440 3.410 40 30 EGEBRN C=CCN(c1cccc(F)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225006840 456072305 /nfs/dbraw/zinc/07/23/05/456072305.db2.gz SAQKPJNIXMJCKA-UHFFFAOYSA-N 0 0 336.344 3.115 40 30 EGEBRN CC(C)c1nc(C2(NC(=O)c3ccc(F)c(C#N)c3)CCCC2)no1 ZINC000225461174 456084654 /nfs/dbraw/zinc/08/46/54/456084654.db2.gz MYYPTXRPGPPSPL-UHFFFAOYSA-N 0 0 342.374 3.403 40 30 EGEBRN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N1CC[C@H](c2ccc(OC)cc2)C1 ZINC000281912379 456358674 /nfs/dbraw/zinc/35/86/74/456358674.db2.gz YFQDIOSPNKRXGK-AOIWGVFYSA-N 0 0 344.455 3.175 40 30 EGEBRN N#Cc1cc([N+](=O)[O-])cnc1NC[C@H]1CCCO[C@H]1c1ccccc1 ZINC000299226138 456635760 /nfs/dbraw/zinc/63/57/60/456635760.db2.gz JCCOTOPBSHPPFN-PBHICJAKSA-N 0 0 338.367 3.441 40 30 EGEBRN C[C@@H](NC(=O)c1c(F)ccc(O)c1F)c1nc(C(C)(C)C)no1 ZINC000330881688 457098762 /nfs/dbraw/zinc/09/87/62/457098762.db2.gz ZNEMVGCLLKAJDB-SSDOTTSWSA-N 0 0 325.315 3.417 40 30 EGEBRN CC(=O)N1CCC[C@@H](CNC(=O)N2CCC(CCC(C)C)CC2)C1 ZINC000331057146 457125311 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ZINC000006078650 452919780 /nfs/dbraw/zinc/91/97/80/452919780.db2.gz CDBXYIKEUNMJMN-YBFXNURJSA-N 0 0 329.425 3.243 40 30 EGEBRN C=CCn1nnnc1NCc1ccc(-c2ccc(OC)c(Cl)c2)o1 ZINC000007602306 453092381 /nfs/dbraw/zinc/09/23/81/453092381.db2.gz LMWRHOQHGIULCQ-UHFFFAOYSA-N 0 0 345.790 3.393 40 30 EGEBRN CNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000007944336 453137531 /nfs/dbraw/zinc/13/75/31/453137531.db2.gz RCIZGHKIVOPAOM-VCHYOVAHSA-N 0 0 341.465 3.029 40 30 EGEBRN CCc1ccccc1NC(=O)COC(=O)c1ccc(C#N)cc1F ZINC000008088319 453159866 /nfs/dbraw/zinc/15/98/66/453159866.db2.gz PQGQQEHWWIWOLZ-UHFFFAOYSA-N 0 0 326.327 3.055 40 30 EGEBRN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1 ZINC000008300044 453187277 /nfs/dbraw/zinc/18/72/77/453187277.db2.gz UVGODZFGOFTLTJ-OFQRWUPVSA-N 0 0 331.485 3.426 40 30 biogenic,in-vitro EGEBRN CN(C)c1ccc(C=NNC(=Nc2ccccn2)c2ccccn2)cc1 ZINC000008548328 453212129 /nfs/dbraw/zinc/21/21/29/453212129.db2.gz PKLGWZPOGWJVIP-HZHRSRAPSA-N 0 0 344.422 3.435 40 30 EGEBRN 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KWKSPSSACZVDCY-BOPFTXTBSA-N 0 0 347.658 3.281 40 30 EGEBRN Cc1cc(C)cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000015742276 453583762 /nfs/dbraw/zinc/58/37/62/453583762.db2.gz GEAPRJOCMHWPJH-UHFFFAOYSA-N 0 0 333.435 3.133 40 30 EGEBRN N#Cc1cc(N)ccc1N1CCN(c2nsc3ccccc32)CC1 ZINC000020135232 453662123 /nfs/dbraw/zinc/66/21/23/453662123.db2.gz VUTFAWRUQSTJPK-UHFFFAOYSA-N 0 0 335.436 3.077 40 30 EGEBRN CCOc1ccccc1[C@@H]1[C@H](C#N)C(=O)Nc2nc3ccccc3n21 ZINC000020637873 453667473 /nfs/dbraw/zinc/66/74/73/453667473.db2.gz DAQGIFKBTRWXRD-SUMWQHHRSA-N 0 0 332.363 3.116 40 30 EGEBRN N#CCOc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)cc1 ZINC000025320728 453766212 /nfs/dbraw/zinc/76/62/12/453766212.db2.gz GCFXAGZINVUDHO-UHFFFAOYSA-N 0 0 349.390 3.358 40 30 EGEBRN CCCOc1ccc(/C=N\OCC(=O)Nc2ccccc2)cc1OC ZINC000035419767 453924378 /nfs/dbraw/zinc/92/43/78/453924378.db2.gz IFPSQAQCOQEICG-MOSHPQCFSA-N 0 0 342.395 3.473 40 30 EGEBRN N#Cc1cc([N+](=O)[O-])cnc1NC[C@@H](O)c1ccc2ccccc2c1 ZINC000067372959 453926687 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454282307 /nfs/dbraw/zinc/28/23/07/454282307.db2.gz JZDWSEVPKBFCCA-UHFFFAOYSA-N 0 0 328.397 3.090 40 30 EGEBRN CN(C(=O)c1ccco1)c1ccccc1C(=O)[C@H](C#N)c1ccccn1 ZINC000078715036 454304372 /nfs/dbraw/zinc/30/43/72/454304372.db2.gz KFBBNNOWNXSOCG-OAHLLOKOSA-N 0 0 345.358 3.441 40 30 EGEBRN Cc1ccc(N(CCC#N)C(=O)c2ccc(-n3cncn3)c(F)c2)cc1 ZINC000096426312 454339596 /nfs/dbraw/zinc/33/95/96/454339596.db2.gz CMGIMBKFRSPGFR-UHFFFAOYSA-N 0 0 349.369 3.275 40 30 EGEBRN CC[C@H](c1ccncc1)N(C)S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000096428133 454340104 /nfs/dbraw/zinc/34/01/04/454340104.db2.gz JBJHCIWKEHVGNY-OAHLLOKOSA-N 0 0 349.843 3.378 40 30 EGEBRN C[C@@H]1C[C@H](NC(=O)Nc2ccc(CC#N)cc2)C(=O)N1c1ccccc1 ZINC000096433890 454344414 /nfs/dbraw/zinc/34/44/14/454344414.db2.gz QULRGNGUSNQZEK-KDOFPFPSSA-N 0 0 348.406 3.068 40 30 EGEBRN N#C[C@H]1CCCC[C@H]1OC(=O)C1CCN(C(=O)c2ccccc2)CC1 ZINC000096441998 454350737 /nfs/dbraw/zinc/35/07/37/454350737.db2.gz COUKHNMYSLETNC-QZTJIDSGSA-N 0 0 340.423 3.164 40 30 EGEBRN Cc1nc(C)c(C#N)c(S[C@@H](C)c2cn(-c3ccccc3)nn2)n1 ZINC000096471943 454361195 /nfs/dbraw/zinc/36/11/95/454361195.db2.gz LXTZMVWCLPQXIH-LBPRGKRZSA-N 0 0 336.424 3.399 40 30 EGEBRN CC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1C#N)c1ccncc1 ZINC000096483546 454365340 /nfs/dbraw/zinc/36/53/40/454365340.db2.gz HRYPVWHICYLABW-CQSZACIVSA-N 0 0 335.816 3.036 40 30 EGEBRN Cn1nc(C(C)(C)C)cc1C(=O)N[C@](C)(C#N)CCc1ccccc1 ZINC000096483323 454365498 /nfs/dbraw/zinc/36/54/98/454365498.db2.gz PWNYPLBTZMTZQU-FQEVSTJZSA-N 0 0 338.455 3.362 40 30 EGEBRN Cc1cc(N2CCC(C(=O)c3ccc(O)cc3)CC2)c(C#N)c(C)n1 ZINC000096484219 454366375 /nfs/dbraw/zinc/36/63/75/454366375.db2.gz YVCWBYVJCSGENX-UHFFFAOYSA-N 0 0 335.407 3.375 40 30 EGEBRN N#CCSc1cccc(C(=O)NCCc2ccc([N+](=O)[O-])cc2)c1 ZINC000079437362 454414507 /nfs/dbraw/zinc/41/45/07/454414507.db2.gz ZXYIBTYWIFWFRX-UHFFFAOYSA-N 0 0 341.392 3.183 40 30 EGEBRN O=Cc1ccccc1C#CCCCCN1C(=O)c2ccccc2C1=O ZINC000073633289 454461171 /nfs/dbraw/zinc/46/11/71/454461171.db2.gz ATKAXYLPJPLWGA-UHFFFAOYSA-N 0 0 331.371 3.317 40 30 EGEBRN C[C@@]12CC(=O)[C@@]3(F)[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CCC(=O)O2 ZINC000104014040 454571993 /nfs/dbraw/zinc/57/19/93/454571993.db2.gz KZCAONRIBQAREG-PXHWLCEJSA-N 0 0 334.387 3.085 40 30 EGEBRN COc1cc(F)c([C@@H](C)NC(=O)c2cccc(CC#N)c2)cc1OC ZINC000074611018 454608898 /nfs/dbraw/zinc/60/88/98/454608898.db2.gz WWEKYBMCQAHBLV-GFCCVEGCSA-N 0 0 342.370 3.400 40 30 EGEBRN C#CCOc1c(Cl)cc(C(=S)N2CCOCC2)cc1Cl ZINC000107558377 454762862 /nfs/dbraw/zinc/76/28/62/454762862.db2.gz GZDUUHONAMZXNG-UHFFFAOYSA-N 0 0 330.236 3.013 40 30 EGEBRN CCn1cc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)c2ccccc21 ZINC000138942483 454800458 /nfs/dbraw/zinc/80/04/58/454800458.db2.gz VFQRHMPYSHIYFO-AWEZNQCLSA-N 0 0 332.363 3.017 40 30 EGEBRN C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(-c2nccs2)cc1 ZINC000154598164 454911554 /nfs/dbraw/zinc/91/15/54/454911554.db2.gz SLBBFRJLLJCKKB-UHFFFAOYSA-N 0 0 329.425 3.173 40 30 EGEBRN COc1ncc(CNc2ccccc2Oc2ncccc2C#N)c(C)n1 ZINC000252487043 455810295 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