smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(CNC(=O)/C=C\c2ccc(O)c(O)c2)oc2ccccc12 ZINC000588404504 1082148506 /nfs/dbraw/zinc/14/85/06/1082148506.db2.gz HIMLFOGNIMIWPB-CLFYSBASSA-N 0 0 323.348 3.482 10 10 DGCERN Cc1ccc([C@H](C)CNC(=O)/C=C\c2ccc(O)c(O)c2)cc1 ZINC000588407174 1082155215 /nfs/dbraw/zinc/15/52/15/1082155215.db2.gz MUKGVNBFQXGAJI-LBIZBFCRSA-N 0 0 311.381 3.339 10 10 DGCERN O=C(/C=C\c1ccc(O)c(O)c1)NCc1ccc(C(F)F)cc1 ZINC000588470457 1082403744 /nfs/dbraw/zinc/40/37/44/1082403744.db2.gz AUXIAHNNRWJUDD-YWEYNIOJSA-N 0 0 319.307 3.365 10 10 DGCERN CC[C@@]1(C)C[C@H]1C(=O)N1CCCN(c2ccc(OC)cc2)CC1 ZINC000177207764 529536367 /nfs/dbraw/zinc/53/63/67/529536367.db2.gz YRNKPKQDLVIDGQ-HKUYNNGSSA-N 0 0 316.445 3.170 10 10 DGCERN CCN(/C=C1/SC(=S)N(c2ccc(F)cc2)C1=O)CC ZINC000001097669 180846596 /nfs/dbraw/zinc/84/65/96/180846596.db2.gz HYIGHKTYKUPVKX-FMIVXFBMSA-N 0 0 310.419 3.374 10 10 DGCERN COc1ccc(O)c(CN2CCc3[nH]c4ccccc4c3C2)c1 ZINC000179643110 432065889 /nfs/dbraw/zinc/06/58/89/432065889.db2.gz TUNHVDCSEXLAMK-UHFFFAOYSA-N 0 0 308.381 3.440 10 10 DGCERN NC(=O)c1cccc2c1N[C@@H](c1ccccc1O)[C@@H]1CC=C[C@H]21 ZINC000014473838 181954252 /nfs/dbraw/zinc/95/42/52/181954252.db2.gz WIBYZHIONRWMHH-XWCIJXRUSA-N 0 0 306.365 3.318 10 10 DGCERN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCO)C1=O ZINC000016904829 182063627 /nfs/dbraw/zinc/06/36/27/182063627.db2.gz JCBSDSOBXTUOPL-MQZPGMTCSA-N 0 0 319.451 3.217 10 10 DGCERN COC(=O)c1sc2ncnc(Nc3ccc(N)cc3)c2c1C ZINC000020321911 182206965 /nfs/dbraw/zinc/20/69/65/182206965.db2.gz PDZCVALHEVFRET-UHFFFAOYSA-N 0 0 314.370 3.112 10 10 DGCERN COc1ccc(-c2nc3c(o2)C(=O)c2ccccc2C3=O)cc1 ZINC000034538004 400385496 /nfs/dbraw/zinc/38/54/96/400385496.db2.gz WEUDJJQFPFEFPO-UHFFFAOYSA-N 0 0 305.289 3.126 10 10 DGCERN Cc1ccc(Br)cc1N1C(=O)CSC1=S ZINC000048547247 400657549 /nfs/dbraw/zinc/65/75/49/400657549.db2.gz BKUXOOQVNAMEOH-UHFFFAOYSA-N 0 0 302.218 3.122 10 10 DGCERN COc1ccc(N(CC[C@H]2CCOC2=O)[C@H](C)C2CC2)cc1 ZINC000247096243 432201018 /nfs/dbraw/zinc/20/10/18/432201018.db2.gz YUFFJVDRCMWMIP-HIFRSBDPSA-N 0 0 303.402 3.253 10 10 DGCERN CCN1C=Cc2ccc(C)cc2C1=C1SC(=S)NC1=O ZINC000103592022 276358009 /nfs/dbraw/zinc/35/80/09/276358009.db2.gz SWEDOSHAXWCQMX-OUKQBFOZSA-N 0 0 302.424 3.118 10 10 DGCERN COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@H](C)C3 ZINC000013889780 278025465 /nfs/dbraw/zinc/02/54/65/278025465.db2.gz ZUCWNLVDTXGGSU-SNVBAGLBSA-N 0 0 320.344 3.236 10 10 DGCERN COc1cccc(CN2CCO[C@H](c3ccsc3)C2)c1O ZINC000093768496 431917355 /nfs/dbraw/zinc/91/73/55/431917355.db2.gz PBDCDNBAGJEJAN-HNNXBMFYSA-N 0 0 305.399 3.036 10 10 DGCERN C[C@@H](C(=O)NCc1ccc(N2CCCC2)cc1)c1cccnc1 ZINC000173938544 432310540 /nfs/dbraw/zinc/31/05/40/432310540.db2.gz IGXKFEZFWZJILG-OAHLLOKOSA-N 0 0 309.413 3.102 10 10 DGCERN O=C(c1cccc(O)c1O)N1CC=C(c2ccccc2F)CC1 ZINC000193165320 432456206 /nfs/dbraw/zinc/45/62/06/432456206.db2.gz KMIDGKQJOQZGBP-UHFFFAOYSA-N 0 0 313.328 3.166 10 10 DGCERN Cc1nnc([C@@H](N[C@H](C)c2ccccc2O)c2ccccc2)[nH]1 ZINC000154166453 432478926 /nfs/dbraw/zinc/47/89/26/432478926.db2.gz UXHGDYVOQICPFB-PXAZEXFGSA-N 0 0 308.385 3.259 10 10 DGCERN CC(=O)c1cc(Cl)cc(C[N@@H+](C)[C@H]2CCN(C)[C@@H](C)C2)c1[O-] ZINC000177291983 432609111 /nfs/dbraw/zinc/60/91/11/432609111.db2.gz WJMJADUDRHCCAF-NHYWBVRUSA-N 0 0 324.852 3.163 10 10 DGCERN CC(=O)Nc1ccc2nc(-c3ccc(O)c(O)c3)sc2c1 ZINC000216052427 432647404 /nfs/dbraw/zinc/64/74/04/432647404.db2.gz PQXGTBDFQDPMPK-UHFFFAOYSA-N 0 0 300.339 3.333 10 10 DGCERN O=C1NC(=S)S/C1=C\c1c(Cl)cc(O)cc1Cl ZINC000575327271 435030168 /nfs/dbraw/zinc/03/01/68/435030168.db2.gz LEELKZQOBLLNRE-BAQGIRSFSA-N 0 0 306.195 3.188 10 10 DGCERN CC(C)c1nc([C@H]2CCCN2Cc2cc(F)ccc2O)no1 ZINC000180031407 519868485 /nfs/dbraw/zinc/86/84/85/519868485.db2.gz YBUBWCUWRMSVFX-CYBMUJFWSA-N 0 0 305.353 3.375 10 10 DGCERN COc1cccc(CN2CCC[C@@H]2c2noc(C(C)C)n2)c1O ZINC000127843642 525939318 /nfs/dbraw/zinc/93/93/18/525939318.db2.gz UMKTVXBOBXDSOX-CYBMUJFWSA-N 0 0 317.389 3.244 10 10 DGCERN COc1cccc(CNC(=O)N[C@H](C)c2cccs2)c1O ZINC000173424473 525991081 /nfs/dbraw/zinc/99/10/81/525991081.db2.gz MJNXXJVRPPTVKY-SNVBAGLBSA-N 0 0 306.387 3.023 10 10 DGCERN [O-]c1c(Cl)cccc1C[NH2+]Cc1ccc2c(c1)OCCO2 ZINC000158076721 526329193 /nfs/dbraw/zinc/32/91/93/526329193.db2.gz ZMOXDNRHWSOLLQ-UHFFFAOYSA-N 0 0 305.761 3.107 10 10 DGCERN C[C@@H]1CN(C(=O)C2=CC(=O)CS2)C[C@@H](c2ccccc2)O1 ZINC000731871068 574560547 /nfs/dbraw/zinc/56/05/47/574560547.db2.gz DAWJXXCFHAXUGG-RISCZKNCSA-N 0 0 303.383 3.056 10 10 DGCERN c1sc(CNCc2ccc3c(c2)CCO3)nc1-c1ccncc1 ZINC000733331404 574617115 /nfs/dbraw/zinc/61/71/15/574617115.db2.gz LMVUZVLSUFTTOH-UHFFFAOYSA-N 0 0 323.421 3.430 10 10 DGCERN Cc1c2ccccc2oc1CNC(=O)NCc1ccccc1O ZINC000734662832 574672000 /nfs/dbraw/zinc/67/20/00/574672000.db2.gz DNTLLYUUCLBQDC-UHFFFAOYSA-N 0 0 310.353 3.446 10 10 DGCERN C[C@H]1CC[C@H](C)N(C(=O)NCCCSc2nccs2)C1 ZINC000154577405 620688218 /nfs/dbraw/zinc/68/82/18/620688218.db2.gz MZQJIESXCOELPU-RYUDHWBXSA-N 0 0 313.492 3.455 10 10 DGCERN Cc1cc(C(=O)N[C@H](C)[C@H](C)CO)c(C)n1-c1cccc(C)c1 ZINC000151809863 620475651 /nfs/dbraw/zinc/47/56/51/620475651.db2.gz CAXRNCHGYQCVQM-UKRRQHHQSA-N 0 0 314.429 3.149 10 10 DGCERN C[C@@H]1CC[C@H](C(=O)NCc2ccc(N3CCC(C)CC3)cc2)O1 ZINC000153426659 620562819 /nfs/dbraw/zinc/56/28/19/620562819.db2.gz CKTNUNCRVHVDBF-CRAIPNDOSA-N 0 0 316.445 3.107 10 10 DGCERN CN(Cc1ccccc1O)C(=O)Cc1cnc2ccccc2c1 ZINC000118775203 621560204 /nfs/dbraw/zinc/56/02/04/621560204.db2.gz HILMERQQVPFPGW-UHFFFAOYSA-N 0 0 306.365 3.142 10 10 DGCERN CCC(C)(CC)NC(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000121240586 622166093 /nfs/dbraw/zinc/16/60/93/622166093.db2.gz DSYZWDIFFKISLU-UHFFFAOYSA-N 0 0 301.434 3.441 10 10 DGCERN CN(C)c1ccc(CNC(=O)NCCC2=CCCC2)cc1F ZINC000126324878 623788332 /nfs/dbraw/zinc/78/83/32/623788332.db2.gz QINVAIXVQVJTIR-UHFFFAOYSA-N 0 0 305.397 3.191 10 10 DGCERN CCN(CC)c1ccc(/C=C2/N=C(c3cccnc3)OC2=O)cc1 ZINC000028307681 626713005 /nfs/dbraw/zinc/71/30/05/626713005.db2.gz DHTVUAVRDVJVCO-SFQUDFHCSA-N 0 0 321.380 3.272 10 10 DGCERN Cc1ccc(CC(=O)NCc2ccc3c(c2)CCCN3C)s1 ZINC000058770437 659106499 /nfs/dbraw/zinc/10/64/99/659106499.db2.gz VRZGUQVQVSLUHJ-UHFFFAOYSA-N 0 0 314.454 3.298 10 10 DGCERN C[C@@H]1OCC[C@@H]1[NH2+]Cc1cc(Cl)cc(Br)c1[O-] ZINC000708055347 660917022 /nfs/dbraw/zinc/91/70/22/660917022.db2.gz CWPAVQIJGUPQIB-CPCISQLKSA-N 0 0 320.614 3.075 10 10 DGCERN Cc1cccc(C[NH2+]Cc2cccc(Br)c2[O-])n1 ZINC000051575730 655771992 /nfs/dbraw/zinc/77/19/92/655771992.db2.gz QSUKLTFTPNEMLS-UHFFFAOYSA-N 0 0 307.191 3.148 10 10 DGCERN CCOc1ccccc1CN(C)C(=O)c1ccc(C)c(O)c1O ZINC000177673784 655939868 /nfs/dbraw/zinc/93/98/68/655939868.db2.gz MTKLVFLYVHEYIS-UHFFFAOYSA-N 0 0 315.369 3.077 10 10 DGCERN CC(C)[C@@H](C)CNC(=O)NCCCSc1nccs1 ZINC000177834196 655948229 /nfs/dbraw/zinc/94/82/29/655948229.db2.gz IXFBWIPRKLFSRE-NSHDSACASA-N 0 0 301.481 3.217 10 10 DGCERN CSc1ccc(CNC(=O)/C=C/c2ccc(O)c(O)c2)cc1 ZINC000180973801 656096410 /nfs/dbraw/zinc/09/64/10/656096410.db2.gz YYKXMYOSUMZMNR-WEVVVXLNSA-N 0 0 315.394 3.149 10 10 DGCERN CS[C@@H]1CC[C@H]1[NH2+]Cc1cccc(Br)c1[O-] ZINC000309900530 656098684 /nfs/dbraw/zinc/09/86/84/656098684.db2.gz HLJIZCHEVKWTRN-GHMZBOCLSA-N 0 0 302.237 3.138 10 10 DGCERN CCCN(Cc1ccccc1O)C(=O)c1cn2ccnc2s1 ZINC000188412198 656146018 /nfs/dbraw/zinc/14/60/18/656146018.db2.gz ASCODOWHMWBCKG-UHFFFAOYSA-N 0 0 315.398 3.154 10 10 DGCERN Cc1ccc(C)n1-c1ccc(C(=O)N(C)C[C@H]2CCCO2)cc1 ZINC000170691896 659226600 /nfs/dbraw/zinc/22/66/00/659226600.db2.gz OGANCBGJBNSGTB-GOSISDBHSA-N 0 0 312.413 3.345 10 10 DGCERN Cc1cc(C(=O)N[C@H]2CCCOC2)c(C)n1-c1cccc(C)c1 ZINC000170937278 659249483 /nfs/dbraw/zinc/24/94/83/659249483.db2.gz VHEHEOSVEFGMHN-INIZCTEOSA-N 0 0 312.413 3.311 10 10 DGCERN Cc1ccc(C)n1-c1ccc(C(=O)Nc2cn(C)nc2C)cc1 ZINC000172772894 659357221 /nfs/dbraw/zinc/35/72/21/659357221.db2.gz ALLBNHSEDWPBOC-UHFFFAOYSA-N 0 0 308.385 3.388 10 10 DGCERN CO[C@H](C)CCOC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000174810468 659713352 /nfs/dbraw/zinc/71/33/52/659713352.db2.gz QESAMPMQADLPKW-CYBMUJFWSA-N 0 0 302.374 3.071 10 10 DGCERN CO[C@@H](C)c1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1 ZINC000180742708 659969693 /nfs/dbraw/zinc/96/96/93/659969693.db2.gz MQBAAZPIPBNNLK-CRALRDPISA-N 0 0 313.353 3.457 10 10 DGCERN COc1ccc(O)c([C@H]2Nc3ccccc3C(=O)N2C2CC2)c1 ZINC000069055659 659973422 /nfs/dbraw/zinc/97/34/22/659973422.db2.gz PEMGZIQUWCBADY-KRWDZBQOSA-N 0 0 310.353 3.130 10 10 DGCERN Cn1c(COc2ccc(N3CCCC3)cc2)nnc1C1CCC1 ZINC000181453316 660001242 /nfs/dbraw/zinc/00/12/42/660001242.db2.gz FNXCDJDVBBINSE-UHFFFAOYSA-N 0 0 312.417 3.262 10 10 DGCERN C[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2[O-])C[C@H]1[NH+](C)C ZINC000251840275 660008828 /nfs/dbraw/zinc/00/88/28/660008828.db2.gz QJNMIAZIBFQRNK-NOZJJQNGSA-N 0 0 303.233 3.081 10 10 DGCERN CCN(CC)c1ccc(CNc2cncc(C(=O)OC)c2)cc1 ZINC000181721764 660016622 /nfs/dbraw/zinc/01/66/22/660016622.db2.gz JBVIVDARNQPWJL-UHFFFAOYSA-N 0 0 313.401 3.327 10 10 DGCERN COCc1nc(CN(c2ccc(OC)cc2)[C@@H](C)C2CC2)no1 ZINC000182604444 660067041 /nfs/dbraw/zinc/06/70/41/660067041.db2.gz XBFWZPUNRIGTCD-LBPRGKRZSA-N 0 0 317.389 3.030 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)NCC1(CCO)CC1 ZINC000188048163 661913067 /nfs/dbraw/zinc/91/30/67/661913067.db2.gz YLANIUBXIQEQAA-UHFFFAOYSA-N 0 0 318.442 3.048 10 10 DGCERN CCCN(Cc1ccccc1O)C(=O)NC[C@@H]1CCC(C)(C)O1 ZINC000188183500 661919911 /nfs/dbraw/zinc/91/99/11/661919911.db2.gz USDIFZRRVGHQQQ-HNNXBMFYSA-N 0 0 320.433 3.271 10 10 DGCERN Cc1ccc(-n2cnnn2)cc1N[C@H](C)c1ccc(N(C)C)cc1 ZINC000192992783 662119881 /nfs/dbraw/zinc/11/98/81/662119881.db2.gz GWGVRHUONHJZSS-CQSZACIVSA-N 0 0 322.416 3.210 10 10 DGCERN CN(Cc1nccn1C(F)F)Cc1cc2c(cc1O)CCC2 ZINC000193260717 662128466 /nfs/dbraw/zinc/12/84/66/662128466.db2.gz TUTXXZAEDRNVIG-UHFFFAOYSA-N 0 0 307.344 3.105 10 10 DGCERN CCc1onc(C)c1C(=O)NCc1ccc(N(CC)CC)cc1 ZINC000193744789 662147140 /nfs/dbraw/zinc/14/71/40/662147140.db2.gz WRHBHLRYVVVHOE-UHFFFAOYSA-N 0 0 315.417 3.322 10 10 DGCERN CC1(C)SC[C@H]1[NH2+]Cc1cccc(Br)c1[O-] ZINC000390501735 685202062 /nfs/dbraw/zinc/20/20/62/685202062.db2.gz UYNWYMHQEULBRZ-SNVBAGLBSA-N 0 0 302.237 3.138 10 10 DGCERN Cc1nc(C)c(Br)c(NCc2ccccc2O)n1 ZINC000322954047 1197689050 /nfs/dbraw/zinc/68/90/50/1197689050.db2.gz LQZZJQKNEKECFA-UHFFFAOYSA-N 0 0 308.179 3.174 10 10 DGCERN O=C(/C=C\c1ccc(O)c(O)c1)N1CC2(CC2)c2ccccc21 ZINC000588407143 1082155112 /nfs/dbraw/zinc/15/51/12/1082155112.db2.gz GLAPYCNIFYJHOZ-VURMDHGXSA-N 0 0 307.349 3.189 10 10 DGCERN COc1cccc2c1N(C(=O)/C=C\c1scnc1C)CCC2 ZINC000588517070 1082528489 /nfs/dbraw/zinc/52/84/89/1082528489.db2.gz FNEFVDOLAJLAIC-HJWRWDBZSA-N 0 0 314.410 3.453 10 10 DGCERN CCOc1cccc(CN2CCO[C@@H](c3cccs3)C2)c1O ZINC000092593974 185327931 /nfs/dbraw/zinc/32/79/31/185327931.db2.gz QVICLMKYXZIETJ-OAHLLOKOSA-N 0 0 319.426 3.426 10 10 DGCERN COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C/c1ccco1 ZINC000005701200 181274064 /nfs/dbraw/zinc/27/40/64/181274064.db2.gz CLHJSIOPZQWFME-LFIBNONCSA-N 0 0 323.348 3.152 10 10 DGCERN COc1ccc(OC)c(C2=C/C(=C\c3ccc(O)cc3)C(=O)O2)c1 ZINC000006625187 181362335 /nfs/dbraw/zinc/36/23/35/181362335.db2.gz VVQGYBUQMQYROQ-UKTHLTGXSA-N 0 0 324.332 3.391 10 10 DGCERN CC1(C)OC(=O)C(C=Nc2ccc(Cl)cc2Cl)C(=O)O1 ZINC000010213325 181660799 /nfs/dbraw/zinc/66/07/99/181660799.db2.gz QBTZKTOGBBLXMC-UHFFFAOYSA-N 0 0 316.140 3.125 10 10 DGCERN C[C@@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1)c1ccccc1 ZINC000021024860 182261702 /nfs/dbraw/zinc/26/17/02/182261702.db2.gz UOLDVXMOHMTXKO-AWEZNQCLSA-N 0 0 321.380 3.047 10 10 DGCERN [O-]c1c(Cl)cccc1C[N@@H+]1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000190294558 432140639 /nfs/dbraw/zinc/14/06/39/432140639.db2.gz LLFHLDBIECSINX-KBPBESRZSA-N 0 0 323.845 3.315 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000190335122 432145008 /nfs/dbraw/zinc/14/50/08/432145008.db2.gz GGGNWXUOEOIBQP-RTXFEEFZSA-N 0 0 302.201 3.356 10 10 DGCERN COc1ccc(Br)cc1COc1cccnc1N ZINC000049595730 183745320 /nfs/dbraw/zinc/74/53/20/183745320.db2.gz RFAXHVTZIAZZET-UHFFFAOYSA-N 0 0 309.163 3.014 10 10 DGCERN COC(=O)C1=C(C)N(C)C(=O)/C1=C/c1ccc(C(C)(C)C)cc1 ZINC000058883532 184130786 /nfs/dbraw/zinc/13/07/86/184130786.db2.gz YGURELKHMNJSKC-RVDMUPIBSA-N 0 0 313.397 3.287 10 10 DGCERN CC(=O)c1cc(F)cc(CN2CC[C@@]3(C)[C@@H](C2)C3(F)F)c1O ZINC000298225107 132051829 /nfs/dbraw/zinc/05/18/29/132051829.db2.gz GPVJPRPTACTATC-HIFRSBDPSA-N 0 0 313.319 3.211 10 10 DGCERN COC(=O)c1c[nH]c(-c2cc(Oc3ccc(N)cc3)ccn2)c1 ZINC000116233856 400408715 /nfs/dbraw/zinc/40/87/15/400408715.db2.gz VMHGMNWAYDJXFB-UHFFFAOYSA-N 0 0 309.325 3.238 10 10 DGCERN Cc1nn(C)c(C)c1[C@@H]1CCC[N@@H+]1Cc1cc(F)ccc1O ZINC000180119882 228355253 /nfs/dbraw/zinc/35/52/53/228355253.db2.gz PZIIIZJLGKPFHN-HNNXBMFYSA-N 0 0 303.381 3.219 10 10 DGCERN Cc1nccn1C[C@@H]1CCC[N@@H+]1Cc1cccc(Cl)c1[O-] ZINC000180615059 279172754 /nfs/dbraw/zinc/17/27/54/279172754.db2.gz RKXUAKBHPSUWJO-AWEZNQCLSA-N 0 0 305.809 3.215 10 10 DGCERN Oc1cccc([C@@H]2CN(Cc3cc(Cl)ccc3O)CCO2)c1 ZINC000093457765 431915370 /nfs/dbraw/zinc/91/53/70/431915370.db2.gz YJIXIPNNHBXENB-KRWDZBQOSA-N 0 0 319.788 3.325 10 10 DGCERN COc1cccc(CN2CCO[C@@H](c3ccsc3)C2)c1O ZINC000093768497 431916864 /nfs/dbraw/zinc/91/68/64/431916864.db2.gz PBDCDNBAGJEJAN-OAHLLOKOSA-N 0 0 305.399 3.036 10 10 DGCERN O=C(NCc1cccc(-c2ccccn2)c1)c1cccc(O)c1O ZINC000193144587 432453427 /nfs/dbraw/zinc/45/34/27/432453427.db2.gz CWFQQDRYZVAFRF-UHFFFAOYSA-N 0 0 320.348 3.090 10 10 DGCERN Cc1nnnn1-c1cccc(N[C@@H](C)c2ccc(C)cc2O)c1 ZINC000192821733 432417890 /nfs/dbraw/zinc/41/78/90/432417890.db2.gz BZZZLLIXZIOBLF-LBPRGKRZSA-N 0 0 309.373 3.158 10 10 DGCERN Oc1ccc(F)cc1CNCc1ncc(-c2ccccc2)cn1 ZINC000184443658 534454711 /nfs/dbraw/zinc/45/47/11/534454711.db2.gz MNGANHHGEWJMQM-UHFFFAOYSA-N 0 0 309.344 3.278 10 10 DGCERN Cc1nnnn1-c1cccc(N[C@@H](C)c2cc(C)ccc2O)c1 ZINC000192823680 534874387 /nfs/dbraw/zinc/87/43/87/534874387.db2.gz ATJJVVJCROXXBH-LBPRGKRZSA-N 0 0 309.373 3.158 10 10 DGCERN Cc1csc([C@H]2CN(Cc3cccc(C)c3O)CCO2)n1 ZINC000179974843 526445602 /nfs/dbraw/zinc/44/56/02/526445602.db2.gz HTSGMZDAKMTGBC-CQSZACIVSA-N 0 0 304.415 3.039 10 10 DGCERN Cc1nc(C[C@@H]2CCC[N@H+](Cc3cccc(Cl)c3[O-])C2)no1 ZINC000180000050 526919963 /nfs/dbraw/zinc/91/99/63/526919963.db2.gz IODOEWZGAGGKAW-LBPRGKRZSA-N 0 0 321.808 3.192 10 10 DGCERN CC(C)c1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(F)ccc1O ZINC000185685078 528331794 /nfs/dbraw/zinc/33/17/94/528331794.db2.gz XGOYGJCEVKYLHE-RISCZKNCSA-N 0 0 318.396 3.432 10 10 DGCERN C[C@@H](NC(=O)NCc1ccc(N2CC=CC2)cc1)C(C)(C)C ZINC000155044482 620759125 /nfs/dbraw/zinc/75/91/25/620759125.db2.gz ILHMTVRNJFEXJM-CQSZACIVSA-N 0 0 301.434 3.297 10 10 DGCERN COC(=O)C=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 ZINC000757192753 626753765 /nfs/dbraw/zinc/75/37/65/626753765.db2.gz SVENOCLBUDECQR-UHFFFAOYSA-N 0 0 324.424 3.423 10 10 DGCERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000108583947 631907200 /nfs/dbraw/zinc/90/72/00/631907200.db2.gz KUBKORRUZKVOCE-PBHICJAKSA-N 0 0 301.434 3.131 10 10 DGCERN C[C@H]1CC[C@H](C)N(C(=O)NCc2ccc(N(C)C)c(F)c2)C1 ZINC000073915657 660574930 /nfs/dbraw/zinc/57/49/30/660574930.db2.gz GGBJZWTZQFZMCV-STQMWFEESA-N 0 0 307.413 3.222 10 10 DGCERN [O-]c1c(Br)cc(Cl)cc1C[NH2+][C@@H]1CCCOC1 ZINC000708055932 660917075 /nfs/dbraw/zinc/91/70/75/660917075.db2.gz HGKQWTXETSXCPC-SNVBAGLBSA-N 0 0 320.614 3.077 10 10 DGCERN CN(Cc1ccccc1O)C(=O)c1coc(Br)c1 ZINC000077258378 655684759 /nfs/dbraw/zinc/68/47/59/655684759.db2.gz DJOJIQBOJHTFOK-UHFFFAOYSA-N 0 0 310.147 3.020 10 10 DGCERN COc1cccc(CNC(=O)C/C=C\c2ccc(F)cc2)c1O ZINC000255422559 655746010 /nfs/dbraw/zinc/74/60/10/655746010.db2.gz VIVLRMJTRIFWBZ-RQOWECAXSA-N 0 0 315.344 3.260 10 10 DGCERN COc1cccc(CNC(=O)C/C=C\c2ccc(C)cc2)c1O ZINC000255497338 655769914 /nfs/dbraw/zinc/76/99/14/655769914.db2.gz KWGRUSPHKJGNIY-HYXAFXHYSA-N 0 0 311.381 3.429 10 10 DGCERN COc1ccc(OC)c(/C=C2/SC(=S)N(C(C)C)C2=O)c1 ZINC000096480273 655905441 /nfs/dbraw/zinc/90/54/41/655905441.db2.gz WENHYDOVWDWXJZ-MDWZMJQESA-N 0 0 323.439 3.313 10 10 DGCERN Cc1ccc(C[C@H](C)N(C)C(=O)c2ccc(C)c(O)c2O)cc1 ZINC000182483551 656106039 /nfs/dbraw/zinc/10/60/39/656106039.db2.gz GZQCVWHGOWFXIT-AWEZNQCLSA-N 0 0 313.397 3.418 10 10 DGCERN CC1(C)CO[C@H](C[NH2+]Cc2cccc(Br)c2[O-])C1 ZINC000717395020 661263587 /nfs/dbraw/zinc/26/35/87/661263587.db2.gz NEVDENYGJIYUIJ-NSHDSACASA-N 0 0 314.223 3.059 10 10 DGCERN Cc1nc(C(=O)NCCCSc2nccs2)c(C)s1 ZINC000178598354 656947409 /nfs/dbraw/zinc/94/74/09/656947409.db2.gz PUEWLYPZJJZNRM-UHFFFAOYSA-N 0 0 313.473 3.129 10 10 DGCERN CN1C(=O)/C(=C\c2c(O)ccc3ccccc32)SC1=S ZINC000096569140 657533312 /nfs/dbraw/zinc/53/33/12/657533312.db2.gz SSKGVKGERPTTHV-MDWZMJQESA-N 0 0 301.392 3.376 10 10 DGCERN COc1cc(C)cc(CN2CCO[C@@H](c3ccsc3)C2)c1O ZINC000164489088 658936563 /nfs/dbraw/zinc/93/65/63/658936563.db2.gz QSMYGRBDAYXAJX-MRXNPFEDSA-N 0 0 319.426 3.344 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)NCCc2ccsc2)c1 ZINC000171734116 659296768 /nfs/dbraw/zinc/29/67/68/659296768.db2.gz DEMWJWRGCLBUJA-NSHDSACASA-N 0 0 320.414 3.065 10 10 DGCERN Cc1cc(C(=O)O[C@@H](C)[C@@H]2CCOC2)c(C)n1-c1ccccn1 ZINC000175253129 659918204 /nfs/dbraw/zinc/91/82/04/659918204.db2.gz PRTUOXLVSPGQMJ-LSDHHAIUSA-N 0 0 314.385 3.071 10 10 DGCERN CCOc1c(F)cccc1C(=O)N(C)Cc1ccccc1O ZINC000175504157 659922739 /nfs/dbraw/zinc/92/27/39/659922739.db2.gz NLUCQAHSKCKCLT-UHFFFAOYSA-N 0 0 303.333 3.202 10 10 DGCERN CSc1ccc(CNC(=O)c2ccc(C)c(O)c2O)cc1 ZINC000182219423 660038804 /nfs/dbraw/zinc/03/88/04/660038804.db2.gz JVQLFNRAHLVZFW-UHFFFAOYSA-N 0 0 303.383 3.058 10 10 DGCERN O=[N+]([O-])c1ccc(CC[NH2+]Cc2cccc(Cl)c2[O-])cc1 ZINC000158135010 661870176 /nfs/dbraw/zinc/87/01/76/661870176.db2.gz OGZUZJIKGFOHTQ-UHFFFAOYSA-N 0 0 306.749 3.286 10 10 DGCERN CSCCCCNC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000077792523 662040846 /nfs/dbraw/zinc/04/08/46/662040846.db2.gz PKPJJUVKGGWYNJ-UHFFFAOYSA-N 0 0 309.479 3.037 10 10 DGCERN Cc1ccc(O)c([C@@H](C)Nc2cc(-n3cnnn3)ccc2C)c1 ZINC000192767202 662110614 /nfs/dbraw/zinc/11/06/14/662110614.db2.gz WRIIYIQVLYCGFS-CYBMUJFWSA-N 0 0 309.373 3.158 10 10 DGCERN Cc1nnc(C[NH2+]Cc2cc(Cl)cc(Cl)c2[O-])s1 ZINC000391820253 685212450 /nfs/dbraw/zinc/21/24/50/685212450.db2.gz SNEYUOUJMHLCQH-UHFFFAOYSA-N 0 0 304.202 3.149 10 10 DGCERN Oc1cccc(Cl)c1CNc1ccc(-n2cncn2)cc1 ZINC000149164793 1177218694 /nfs/dbraw/zinc/21/86/94/1177218694.db2.gz IWXVLOKCPDHYEZ-UHFFFAOYSA-N 0 0 300.749 3.238 10 10 DGCERN COc1ccc(N(C)Cc2cccc(Br)n2)cc1 ZINC000386172399 1177388034 /nfs/dbraw/zinc/38/80/34/1177388034.db2.gz HLZXJEBTPJAABA-UHFFFAOYSA-N 0 0 307.191 3.489 10 10 DGCERN COC(=O)/C=C\c1ccc(N2CCCC[C@H]2C)c([N+](=O)[O-])c1 ZINC000206255142 1103401593 /nfs/dbraw/zinc/40/15/93/1103401593.db2.gz VDYUCUIHWOHVHE-ZVTBTPLYSA-N 0 0 304.346 3.160 10 10 DGCERN CCCN(CCC)c1ccc(CN(C)Cc2nc[nH]n2)cc1 ZINC000179797067 432071128 /nfs/dbraw/zinc/07/11/28/432071128.db2.gz POLXBOAXGDGDQZ-UHFFFAOYSA-N 0 0 301.438 3.063 10 10 DGCERN Cc1ccc(C=C2SC(Nc3cccc(O)c3)=NC2=O)o1 ZINC000016904703 182063823 /nfs/dbraw/zinc/06/38/23/182063823.db2.gz WNRHPURMTBUDFU-JYRVWZFOSA-N 0 0 300.339 3.376 10 10 DGCERN CC1=NN(c2nc(C)cc(C)n2)C(=O)C1=CNc1ccc(C)cc1 ZINC000017055789 182073493 /nfs/dbraw/zinc/07/34/93/182073493.db2.gz LNHVZTBJGVLTOB-MHWRWJLKSA-N 0 0 321.384 3.120 10 10 DGCERN COCCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S ZINC000040570557 183103938 /nfs/dbraw/zinc/10/39/38/183103938.db2.gz KEGPIKIGMWOJBC-JYRVWZFOSA-N 0 0 318.423 3.016 10 10 DGCERN CC(=O)c1cc(F)cc(CN2CC[C@]3(C)[C@H](C2)C3(F)F)c1O ZINC000298225103 132051996 /nfs/dbraw/zinc/05/19/96/132051996.db2.gz GPVJPRPTACTATC-DZGCQCFKSA-N 0 0 313.319 3.211 10 10 DGCERN COc1cc(CO)c(O)c(N=Nc2ccccc2[N+](=O)[O-])c1 ZINC000115232980 400395674 /nfs/dbraw/zinc/39/56/74/400395674.db2.gz ACKJWZRGXXYVRZ-FOCLMDBBSA-N 0 0 303.274 3.217 10 10 DGCERN Cc1csc([C@@H]2COCCN2Cc2cccc(C)c2O)n1 ZINC000190402634 432151283 /nfs/dbraw/zinc/15/12/83/432151283.db2.gz CSHLEFFGRJWGNH-AWEZNQCLSA-N 0 0 304.415 3.039 10 10 DGCERN CCOc1ccc(O)c(CNc2cccc3c2OCC[C@H]3O)c1 ZINC000184079701 228380668 /nfs/dbraw/zinc/38/06/68/228380668.db2.gz ZIWAOAXFZSZMNO-QGZVFWFLSA-N 0 0 315.369 3.219 10 10 DGCERN Oc1ccc(Cl)cc1CN1CCO[C@H](c2nccs2)C1 ZINC000092831536 431911655 /nfs/dbraw/zinc/91/16/55/431911655.db2.gz MVKKCMPQGOVIDU-ZDUSSCGKSA-N 0 0 310.806 3.076 10 10 DGCERN CCOc1ccc(O)c(CN2CCO[C@H](c3ccc(C)o3)C2)c1 ZINC000093865051 431918534 /nfs/dbraw/zinc/91/85/34/431918534.db2.gz LLORYWWBZQGODY-SFHVURJKSA-N 0 0 317.385 3.266 10 10 DGCERN Nc1ccc(CC(=O)N[C@H](c2nccs2)c2ccccc2)cc1 ZINC000153824614 432447053 /nfs/dbraw/zinc/44/70/53/432447053.db2.gz NAQTUVVAICGCJN-KRWDZBQOSA-N 0 0 323.421 3.174 10 10 DGCERN CC(=O)c1cc(Cl)cc(C[N@@H+](C)[C@@H]2CCN(C)[C@@H](C)C2)c1[O-] ZINC000177291953 432609095 /nfs/dbraw/zinc/60/90/95/432609095.db2.gz WJMJADUDRHCCAF-XHDPSFHLSA-N 0 0 324.852 3.163 10 10 DGCERN Cc1nc([C@@H]2CCCN2Cc2cc3c(cc2O)OCO3)cs1 ZINC000186857671 432632939 /nfs/dbraw/zinc/63/29/39/432632939.db2.gz GJVCOOUUVFVXQK-ZDUSSCGKSA-N 0 0 318.398 3.223 10 10 DGCERN COc1cc(Cl)cc(CN2CCO[C@H]3CCCC[C@H]32)c1O ZINC000228630470 432719781 /nfs/dbraw/zinc/71/97/81/432719781.db2.gz OHEMTXLBEIOJFJ-KGLIPLIRSA-N 0 0 311.809 3.198 10 10 DGCERN O=c1[nH]ncc(N2CC=C(c3ccc(Cl)nc3)CC2)c1Cl ZINC000367396021 434548538 /nfs/dbraw/zinc/54/85/38/434548538.db2.gz FVWIOSCWGFRKKS-UHFFFAOYSA-N 0 0 323.183 3.178 10 10 DGCERN CC(=O)c1cc(Cl)cc(C[NH2+][C@H]2[C@@H](C)[C@H](C)O[C@H]2C)c1[O-] ZINC000528759674 340732661 /nfs/dbraw/zinc/73/26/61/340732661.db2.gz VFEXKFPYCRYCEW-KNSQEALPSA-N 0 0 311.809 3.150 10 10 DGCERN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000248511062 534142699 /nfs/dbraw/zinc/14/26/99/534142699.db2.gz ASUOVYSDXSYANX-UHOFOFEASA-N 0 0 317.429 3.361 10 10 DGCERN COc1cccc(CN2CCC[C@H]2c2noc(C(C)C)n2)c1O ZINC000127843408 525942163 /nfs/dbraw/zinc/94/21/63/525942163.db2.gz UMKTVXBOBXDSOX-ZDUSSCGKSA-N 0 0 317.389 3.244 10 10 DGCERN COc1cccc(CNC(=O)C(C)(C)c2ccccc2F)c1O ZINC000131290349 525964427 /nfs/dbraw/zinc/96/44/27/525964427.db2.gz MCEOKEYMCOVLQX-UHFFFAOYSA-N 0 0 317.360 3.134 10 10 DGCERN Oc1ccc(F)cc1CN1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000180287049 526348742 /nfs/dbraw/zinc/34/87/42/526348742.db2.gz KLASXULQUTVEGO-XJKSGUPXSA-N 0 0 323.314 3.117 10 10 DGCERN CCOCCC(=O)NCCc1cc(C)n(-c2ccccc2)c1C ZINC000728187190 576167246 /nfs/dbraw/zinc/16/72/46/576167246.db2.gz ABOYXQQSJOWRLC-UHFFFAOYSA-N 0 0 314.429 3.179 10 10 DGCERN C[C@@H]1CC[C@H](C)N(C(=O)NCCCSc2nccs2)C1 ZINC000154577290 620688438 /nfs/dbraw/zinc/68/84/38/620688438.db2.gz MZQJIESXCOELPU-NEPJUHHUSA-N 0 0 313.492 3.455 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)[C@H](C)Cc2ccccc2)c1 ZINC000112115274 620791117 /nfs/dbraw/zinc/79/11/17/620791117.db2.gz VQOPVUWWIQNAGJ-KGLIPLIRSA-N 0 0 313.397 3.457 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)N[C@H](C)c2ccc(C)o2)c1 ZINC000103511258 621698423 /nfs/dbraw/zinc/69/84/23/621698423.db2.gz FKUAAHTYMZRMDE-NWDGAFQWSA-N 0 0 318.373 3.424 10 10 DGCERN CN(Cc1ccccc1O)C(=O)/C=C/c1cnc2ccccc2n1 ZINC000136941837 627104650 /nfs/dbraw/zinc/10/46/50/627104650.db2.gz INCWKSXMBQZMEX-ZHACJKMWSA-N 0 0 319.364 3.007 10 10 DGCERN Cc1ccc(NC(=O)N[C@H](C)Cc2ccc(O)c(O)c2)s1 ZINC000184926304 660194755 /nfs/dbraw/zinc/19/47/55/660194755.db2.gz LJPHRKZMHBRCGM-SECBINFHSA-N 0 0 306.387 3.220 10 10 DGCERN CN(C)c1ccc([C@@H]2Nc3cc(Cl)ccc3C(=O)N2)cc1 ZINC000073649650 660443444 /nfs/dbraw/zinc/44/34/44/660443444.db2.gz YGHOJDBCMXHTHS-OAHLLOKOSA-N 0 0 301.777 3.260 10 10 DGCERN [O-]c1c(Br)cccc1C[NH2+]CC[C@H]1CCSC1 ZINC000704816331 660820548 /nfs/dbraw/zinc/82/05/48/660820548.db2.gz UXXHDMOZBFVCKD-JTQLQIEISA-N 0 0 316.264 3.388 10 10 DGCERN C[C@H](O)C(C)(C)[NH2+]Cc1cc(Cl)cc(Br)c1[O-] ZINC000708100166 660918072 /nfs/dbraw/zinc/91/80/72/660918072.db2.gz SLYDGESXEBDBPZ-ZETCQYMHSA-N 0 0 322.630 3.057 10 10 DGCERN [O-]c1c(F)cccc1C[NH2+]C1CC(OCc2ccccc2)C1 ZINC000716235595 660972461 /nfs/dbraw/zinc/97/24/61/660972461.db2.gz BBHZXAKUYOGAJK-UHFFFAOYSA-N 0 0 301.361 3.369 10 10 DGCERN COc1ccc(O)c(CNC(=O)C/C=C\c2ccc(C)cc2)c1 ZINC000254959552 655549935 /nfs/dbraw/zinc/54/99/35/655549935.db2.gz FIIXSXUDIUQERJ-ARJAWSKDSA-N 0 0 311.381 3.429 10 10 DGCERN CN1CCCc2cc([C@@H]3Nc4ccccc4C(=O)N3C)ccc21 ZINC000052118394 655805213 /nfs/dbraw/zinc/80/52/13/655805213.db2.gz YLUJNUQTJFTTCE-GOSISDBHSA-N 0 0 307.397 3.265 10 10 DGCERN C[C@@H]([NH2+]Cc1cccc(Br)c1[O-])c1ccns1 ZINC000715945923 661216336 /nfs/dbraw/zinc/21/63/36/661216336.db2.gz UURCIDUIAVHNJR-MRVPVSSYSA-N 0 0 313.220 3.462 10 10 DGCERN CCc1cnccc1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000182511722 656106355 /nfs/dbraw/zinc/10/63/55/656106355.db2.gz QUIBEQGFSMZNNQ-UHFFFAOYSA-N 0 0 309.413 3.174 10 10 DGCERN C[C@@H](CSc1ncc(C(C)(C)C)s1)CS(C)(=O)=O ZINC000164018449 658912327 /nfs/dbraw/zinc/91/23/27/658912327.db2.gz CVRDBDUOBLZZGE-VIFPVBQESA-N 0 0 307.506 3.213 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)NCCc2ccsc2)c1 ZINC000171734119 659296915 /nfs/dbraw/zinc/29/69/15/659296915.db2.gz DEMWJWRGCLBUJA-LLVKDONJSA-N 0 0 320.414 3.065 10 10 DGCERN CO[C@@H](C)CCOC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000174810480 659714234 /nfs/dbraw/zinc/71/42/34/659714234.db2.gz QESAMPMQADLPKW-ZDUSSCGKSA-N 0 0 302.374 3.071 10 10 DGCERN C[C@@H](NC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(F)c(F)c1 ZINC000180598199 659965978 /nfs/dbraw/zinc/96/59/78/659965978.db2.gz YOZXQVPICFYMKZ-KFEJWOFMSA-N 0 0 319.307 3.267 10 10 DGCERN COc1ccc(O)c([C@H](C)N[C@H](C)c2nc(C(C)(C)C)no2)c1 ZINC000182366208 660048063 /nfs/dbraw/zinc/04/80/63/660048063.db2.gz UESOAWWLFCCRLK-WDEREUQCSA-N 0 0 319.405 3.493 10 10 DGCERN COc1ccc(O)c([C@@H](C)N[C@H](C)c2nc(C(C)(C)C)no2)c1 ZINC000182366224 660048247 /nfs/dbraw/zinc/04/82/47/660048247.db2.gz UESOAWWLFCCRLK-GHMZBOCLSA-N 0 0 319.405 3.493 10 10 DGCERN CO[C@H]1C[N@H+](Cc2cccc(Br)c2[O-])CC[C@H]1C ZINC000188305440 661925282 /nfs/dbraw/zinc/92/52/82/661925282.db2.gz UMWGNGTUAXSBMV-MFKMUULPSA-N 0 0 314.223 3.012 10 10 DGCERN Cc1ccc(O)c([C@H](C)NCc2nn(C)cc2Br)c1 ZINC000393355369 685216311 /nfs/dbraw/zinc/21/63/11/685216311.db2.gz OUYUHVHFGCWABP-JTQLQIEISA-N 0 0 324.222 3.047 10 10 DGCERN COc1ccc(N(C)Cc2ncccc2Br)cc1 ZINC000386385916 1177406339 /nfs/dbraw/zinc/40/63/39/1177406339.db2.gz USDXKTXOBAZCHK-UHFFFAOYSA-N 0 0 307.191 3.489 10 10 DGCERN C[C@@]1([NH2+]Cc2cccc(F)c2[O-])CCN(Cc2ccccc2)C1 ZINC000405973318 1199601660 /nfs/dbraw/zinc/60/16/60/1199601660.db2.gz WDCGUDKLOQOXCS-LJQANCHMSA-N 0 0 314.404 3.286 10 10 DGCERN CCc1ccc(NC(=O)/C=C\c2ccc(O)c(O)c2)cc1F ZINC000588408574 1082163603 /nfs/dbraw/zinc/16/36/03/1082163603.db2.gz HCACETZWNROZEN-YWEYNIOJSA-N 0 0 301.317 3.451 10 10 DGCERN Cc1cncc(/C=C\C(=O)N2C[C@@H](C)Oc3c(F)cccc32)c1 ZINC000588512990 1082522292 /nfs/dbraw/zinc/52/22/92/1082522292.db2.gz YTMXYVKHGONMPU-FMFIFOJESA-N 0 0 312.344 3.356 10 10 DGCERN Cc1cncc(/C=C\C(=O)N2C[C@H](C)Oc3c(F)cccc32)c1 ZINC000588512991 1082522303 /nfs/dbraw/zinc/52/23/03/1082522303.db2.gz YTMXYVKHGONMPU-FWWRYZNZSA-N 0 0 312.344 3.356 10 10 DGCERN COc1cccc(C(=O)N(C)Cc2ccc(N(C)C)cc2)c1F ZINC000090093504 185281769 /nfs/dbraw/zinc/28/17/69/185281769.db2.gz VDPHWNIBNQQMAN-UHFFFAOYSA-N 0 0 316.376 3.173 10 10 DGCERN COc1cc([N+](=O)[O-])c(N(C)C)cc1Sc1ccncc1 ZINC000090516291 185299973 /nfs/dbraw/zinc/29/99/73/185299973.db2.gz UMYACXUIYHJCED-UHFFFAOYSA-N 0 0 305.359 3.216 10 10 DGCERN C[C@H]1SC(=S)N(c2ccc(Br)cc2)C1=O ZINC000003622078 181042313 /nfs/dbraw/zinc/04/23/13/181042313.db2.gz NIKPYJOLPHRQBB-ZCFIWIBFSA-N 0 0 302.218 3.202 10 10 DGCERN Cc1ccc(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)c(O)c1O ZINC000179409596 432057160 /nfs/dbraw/zinc/05/71/60/432057160.db2.gz HOGYCNUBOLDBSV-ZJUUUORDSA-N 0 0 317.307 3.257 10 10 DGCERN CCO[C@H]1C[C@@H](N(C)C(=O)Cc2ccc(N)cc2)C12CCCC2 ZINC000236966991 202098758 /nfs/dbraw/zinc/09/87/58/202098758.db2.gz VHQYVVXOFMCHIB-SJORKVTESA-N 0 0 316.445 3.008 10 10 DGCERN CCO[C@H]1C[C@H](N(C)C(=O)Cc2ccc(N)cc2)C12CCCC2 ZINC000236979146 202104875 /nfs/dbraw/zinc/10/48/75/202104875.db2.gz VHQYVVXOFMCHIB-IRXDYDNUSA-N 0 0 316.445 3.008 10 10 DGCERN Nc1ccc(Cc2nc3cc(Br)ccc3[nH]2)cc1 ZINC000006813558 181394205 /nfs/dbraw/zinc/39/42/05/181394205.db2.gz IJVKUSXSGIWMMK-UHFFFAOYSA-N 0 0 302.175 3.498 10 10 DGCERN Oc1ccccc1CN1CCCC[C@H]1c1nnc2n1CCCC2 ZINC000179567648 285398441 /nfs/dbraw/zinc/39/84/41/285398441.db2.gz VNDNCVIIYKVEDM-HNNXBMFYSA-N 0 0 312.417 3.047 10 10 DGCERN C[C@@H](N[C@@H](C)c1cc(Cl)ccc1O)c1nnc2n1CCCC2 ZINC000185585187 533501665 /nfs/dbraw/zinc/50/16/65/533501665.db2.gz ILQHPGRIMHSUNH-WDEREUQCSA-N 0 0 320.824 3.385 10 10 DGCERN Nc1ccc(CC(=O)N2CCCC[C@@H]2c2nccs2)cc1 ZINC000167097518 228266242 /nfs/dbraw/zinc/26/62/42/228266242.db2.gz MQVXHFGNXHAHDL-CQSZACIVSA-N 0 0 301.415 3.022 10 10 DGCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CC=C(c2ccccc2)CC1 ZINC000180883430 228358909 /nfs/dbraw/zinc/35/89/09/228358909.db2.gz KORSGVZSQUPGAC-VQHVLOKHSA-N 0 0 321.376 3.427 10 10 DGCERN CCOc1ccc(O)c(CNc2cccc3c2OCC[C@@H]3O)c1 ZINC000184079683 228380532 /nfs/dbraw/zinc/38/05/32/228380532.db2.gz ZIWAOAXFZSZMNO-KRWDZBQOSA-N 0 0 315.369 3.219 10 10 DGCERN CCc1nc(C2(NCc3cc(C)ccc3O)CCCC2)no1 ZINC000113332030 431341885 /nfs/dbraw/zinc/34/18/85/431341885.db2.gz KXPPZTMQOXLZJC-UHFFFAOYSA-N 0 0 301.390 3.205 10 10 DGCERN CCOc1cccc(C[N@@H+]2CCC[C@@H](n3cc(C)cn3)C2)c1O ZINC000123022565 431852351 /nfs/dbraw/zinc/85/23/51/431852351.db2.gz MTZQSSASUXPRJK-MRXNPFEDSA-N 0 0 315.417 3.133 10 10 DGCERN Nc1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)cc1 ZINC000053996640 431966567 /nfs/dbraw/zinc/96/65/67/431966567.db2.gz FCMBRZHFQVDAMS-UHFFFAOYSA-N 0 0 301.821 3.244 10 10 DGCERN C[C@H]([NH2+][C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1ccc(F)c(F)c1[O-] ZINC000249106595 432339816 /nfs/dbraw/zinc/33/98/16/432339816.db2.gz QPBFPMJBRLWMGG-PLVUELBSSA-N 0 0 309.356 3.279 10 10 DGCERN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)C2(C)C ZINC000014719980 281705146 /nfs/dbraw/zinc/70/51/46/281705146.db2.gz PTDUBPDLRWKSBQ-CYBMUJFWSA-N 0 0 310.349 3.219 10 10 biogenic,in-vitro DGCERN COc1ccc(O)c(CN2CCO[C@H](c3cccs3)C2)c1 ZINC000179887886 524740549 /nfs/dbraw/zinc/74/05/49/524740549.db2.gz XPYXNFIBEVYSSY-HNNXBMFYSA-N 0 0 305.399 3.036 10 10 DGCERN CC(=O)c1ccc(NC(=S)NNc2cccc(F)c2F)cc1 ZINC000743005575 575028674 /nfs/dbraw/zinc/02/86/74/575028674.db2.gz UTBZDIQYARNORN-UHFFFAOYSA-N 0 0 321.352 3.481 10 10 DGCERN CN(C)c1ccc(CNC(=O)NC[C@@H]2C[C@H]2c2ccccc2)cc1 ZINC000111424012 620710855 /nfs/dbraw/zinc/71/08/55/620710855.db2.gz BRKUAKNYEJLLKA-HKUYNNGSSA-N 0 0 323.440 3.356 10 10 DGCERN CN(C)c1ccc(CNC(=O)C[C@H]2CCOc3ccccc32)cc1 ZINC000117581529 621416522 /nfs/dbraw/zinc/41/65/22/621416522.db2.gz AUEVDCLQBQSQFV-MRXNPFEDSA-N 0 0 324.424 3.325 10 10 DGCERN CCc1cc(C)c(C(=O)N[C@H](C)c2cc(OC)ccc2O)o1 ZINC000122291165 622284826 /nfs/dbraw/zinc/28/48/26/622284826.db2.gz LHQQYSQXCGACKT-LLVKDONJSA-N 0 0 303.358 3.356 10 10 DGCERN C[C@@H]1CC[C@@H](C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)O1 ZINC000124991754 623266984 /nfs/dbraw/zinc/26/69/84/623266984.db2.gz UJLOEHSQSHMUJA-QAPCUYQASA-N 0 0 316.445 3.203 10 10 DGCERN Cc1cc(C(=O)N(C)[C@@H](C)CO)c(C)n1-c1ccc(Cl)cc1 ZINC000126855101 624141697 /nfs/dbraw/zinc/14/16/97/624141697.db2.gz IGCPJKYELWCFCN-LBPRGKRZSA-N 0 0 320.820 3.200 10 10 DGCERN C[C@H](c1ccco1)[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000131074478 625938029 /nfs/dbraw/zinc/93/80/29/625938029.db2.gz FLYXAYQAWKTGSU-OAHLLOKOSA-N 0 0 300.402 3.309 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N(C)C[C@H]1CCCO1 ZINC000102897976 630305788 /nfs/dbraw/zinc/30/57/88/630305788.db2.gz XZTSUYQFAMUVSY-CQSZACIVSA-N 0 0 318.442 3.407 10 10 DGCERN CC(C)c1noc(CCC[NH2+][C@@H](C)c2ccc(F)cc2[O-])n1 ZINC000185319193 660215406 /nfs/dbraw/zinc/21/54/06/660215406.db2.gz LGXOWDDMZKGRGW-NSHDSACASA-N 0 0 307.369 3.321 10 10 DGCERN Cc1ccc(CCC(=O)N[C@H](C)Cc2ccc(O)c(O)c2)cc1 ZINC000186384165 660379901 /nfs/dbraw/zinc/37/99/01/660379901.db2.gz PMJYNBYTORZOQO-CQSZACIVSA-N 0 0 313.397 3.086 10 10 DGCERN CC(C)(C)SCC(=O)NCc1c(O)ccc2c1CCCC2 ZINC000075159522 660465717 /nfs/dbraw/zinc/46/57/17/660465717.db2.gz KLERUNXAYMSKRV-UHFFFAOYSA-N 0 0 307.459 3.419 10 10 DGCERN C[C@@H]1CC[C@H](C)CN1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000073915665 660574802 /nfs/dbraw/zinc/57/48/02/660574802.db2.gz GGBJZWTZQFZMCV-QWHCGFSZSA-N 0 0 307.413 3.222 10 10 DGCERN CC(=O)c1cc(Cl)cc(CN2CC[C@H](C(F)F)C2)c1O ZINC000707170245 660892669 /nfs/dbraw/zinc/89/26/69/660892669.db2.gz IEOWJHLWPBRZFV-VIFPVBQESA-N 0 0 303.736 3.335 10 10 DGCERN [O-]c1c(Br)cc(Cl)cc1C[NH2+][C@H]1CCCOC1 ZINC000708055930 660916893 /nfs/dbraw/zinc/91/68/93/660916893.db2.gz HGKQWTXETSXCPC-JTQLQIEISA-N 0 0 320.614 3.077 10 10 DGCERN COc1cc(CN2CCO[C@@H](c3ccsc3)C2)c(O)cc1C ZINC000160396584 655628843 /nfs/dbraw/zinc/62/88/43/655628843.db2.gz YNHNJVKOFDYMER-QGZVFWFLSA-N 0 0 319.426 3.344 10 10 DGCERN CC(C)[C@H](C)CNC(=O)NCCCSc1nccs1 ZINC000177834207 655948258 /nfs/dbraw/zinc/94/82/58/655948258.db2.gz IXFBWIPRKLFSRE-LLVKDONJSA-N 0 0 301.481 3.217 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N(C)c1nncs1 ZINC000185377583 656126017 /nfs/dbraw/zinc/12/60/17/656126017.db2.gz RJKCPYUWQJUBDT-UHFFFAOYSA-N 0 0 318.427 3.284 10 10 DGCERN [O-]c1c(Cl)cccc1C[NH2+]C[C@H]1CC[C@@H](C(F)(F)F)O1 ZINC000722402960 658951090 /nfs/dbraw/zinc/95/10/90/658951090.db2.gz BEDZYTSKWWQFQT-KOLCDFICSA-N 0 0 309.715 3.245 10 10 DGCERN COc1ccc(N(Cc2nnc(C)n2C2CC2)C(C)C)cc1F ZINC000170653275 659224664 /nfs/dbraw/zinc/22/46/64/659224664.db2.gz TYJSKEFWBKAJGL-UHFFFAOYSA-N 0 0 318.396 3.484 10 10 DGCERN Cc1cc(C(=O)O[C@H](C)[C@@H]2CCOC2)c(C)n1-c1ccccn1 ZINC000175253148 659918121 /nfs/dbraw/zinc/91/81/21/659918121.db2.gz PRTUOXLVSPGQMJ-HUUCEWRRSA-N 0 0 314.385 3.071 10 10 DGCERN CN(Cc1ccccc1O)C(=O)NCCCc1cccc(F)c1 ZINC000069467758 659997606 /nfs/dbraw/zinc/99/76/06/659997606.db2.gz KBIQNYSDADTOTR-UHFFFAOYSA-N 0 0 316.376 3.306 10 10 DGCERN COCc1ccsc1C(=O)N[C@@H](C)c1cc(OC)ccc1O ZINC000182507550 660058761 /nfs/dbraw/zinc/05/87/61/660058761.db2.gz DOAQZFFKFJAEDA-JTQLQIEISA-N 0 0 321.398 3.100 10 10 DGCERN CCc1cnccc1C(=O)NCc1ccc(N(CC)CC)cc1 ZINC000182515715 660059457 /nfs/dbraw/zinc/05/94/57/660059457.db2.gz DORRLZKVSFLACP-UHFFFAOYSA-N 0 0 311.429 3.420 10 10 DGCERN CC1(C)CCCN1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000077516085 662030446 /nfs/dbraw/zinc/03/04/46/662030446.db2.gz PJJGGAAWRACMKQ-UHFFFAOYSA-N 0 0 301.434 3.371 10 10 DGCERN CC(=O)c1cc(Cl)cc(CN2CCCC(F)(F)C2)c1O ZINC000404775880 1199584143 /nfs/dbraw/zinc/58/41/43/1199584143.db2.gz STHMAGDNSGOTSS-UHFFFAOYSA-N 0 0 303.736 3.479 10 10 DGCERN Cc1nc(Cl)c(Cl)cc1C(=O)NCc1ccccc1O ZINC000312470631 1199751956 /nfs/dbraw/zinc/75/19/56/1199751956.db2.gz BYTGTEVIKAJOQC-UHFFFAOYSA-N 0 0 311.168 3.332 10 10 DGCERN [O-]c1c(Br)cc(Br)cc1C[NH2+]C1CC1 ZINC000132570463 1201176087 /nfs/dbraw/zinc/17/60/87/1201176087.db2.gz NJQQMELMSMMKOQ-UHFFFAOYSA-N 0 0 321.012 3.169 10 10 DGCERN c1ccc(-c2nnc(CNCc3ccc4c(c3)CCO4)s2)cc1 ZINC000151250089 1202592037 /nfs/dbraw/zinc/59/20/37/1202592037.db2.gz DQTYJXIPBCTUSR-UHFFFAOYSA-N 0 0 323.421 3.430 10 10 DGCERN CN(CCC[NH2+]Cc1cc(F)cc(F)c1[O-])Cc1ccccc1 ZINC000708455201 1082804204 /nfs/dbraw/zinc/80/42/04/1082804204.db2.gz VBJSWLSRHQAJMG-UHFFFAOYSA-N 0 0 320.383 3.282 10 10 DGCERN [O-]c1c(F)cccc1C[NH2+]Cc1ccn(Cc2ccccc2)n1 ZINC000389927771 1108663843 /nfs/dbraw/zinc/66/38/43/1108663843.db2.gz FJJMAFIHMVSXEH-UHFFFAOYSA-N 0 0 311.360 3.066 10 10 DGCERN COC(=O)/C=C/c1ccc(N2C[C@H](C)CC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000301465729 290850824 /nfs/dbraw/zinc/85/08/24/290850824.db2.gz XFFIAMGFYYJTHT-PYISVCGKSA-N 0 0 318.373 3.406 10 10 DGCERN O=C(/C=C/c1cccnc1)N1CC2(CCOCC2)c2ccccc21 ZINC000189814809 283721249 /nfs/dbraw/zinc/72/12/49/283721249.db2.gz URXMBPRGQMNASZ-BQYQJAHWSA-N 0 0 320.392 3.190 10 10 DGCERN NC(=O)c1cccc2c1N[C@@H](c1ccc(O)cc1)[C@@H]1CC=C[C@H]21 ZINC000013636786 181871443 /nfs/dbraw/zinc/87/14/43/181871443.db2.gz OGCQFBRZMKKBNM-VBQJREDUSA-N 0 0 306.365 3.318 10 10 DGCERN [O-]c1c(Br)ccc(Br)c1[C@H]1CCC[NH2+]1 ZINC000306204809 400123877 /nfs/dbraw/zinc/12/38/77/400123877.db2.gz OAJNSNLGVQBZAB-MRVPVSSYSA-N 0 0 321.012 3.342 10 10 DGCERN Oc1ccc(Cl)cc1CNc1cccc2c1OCC[C@H]2O ZINC000184076814 228379928 /nfs/dbraw/zinc/37/99/28/228379928.db2.gz AUPRQSKYHDSNOG-OAHLLOKOSA-N 0 0 305.761 3.474 10 10 DGCERN CN(Cc1ccccc1O)C(=O)[C@H]1C[C@H]1c1ccc(F)c(F)c1 ZINC000109088333 431168372 /nfs/dbraw/zinc/16/83/72/431168372.db2.gz HWEKWUKTUMHKKS-KBPBESRZSA-N 0 0 317.335 3.433 10 10 DGCERN CN(Cc1ccccc1O)C(=O)[C@H]1C[C@@H]1c1ccc(F)c(F)c1 ZINC000109088330 431170318 /nfs/dbraw/zinc/17/03/18/431170318.db2.gz HWEKWUKTUMHKKS-KGLIPLIRSA-N 0 0 317.335 3.433 10 10 DGCERN COc1ccc(C2=NN[C@H](c3ccc(Cl)cc3)C2)c(O)c1 ZINC000008472951 431400796 /nfs/dbraw/zinc/40/07/96/431400796.db2.gz SFFJXILVZJKTLU-AWEZNQCLSA-N 0 0 302.761 3.493 10 10 DGCERN CCO[C@@H]1C[C@H]([NH2+][C@H](C)c2ccc(F)cc2[O-])C12CCOCC2 ZINC000248638896 432310186 /nfs/dbraw/zinc/31/01/86/432310186.db2.gz MIYXPIWMMFSLGS-OAUYIBNBSA-N 0 0 323.408 3.156 10 10 DGCERN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@@]2(C)CO ZINC000002031811 281704065 /nfs/dbraw/zinc/70/40/65/281704065.db2.gz XDUXBBDRILEIEZ-IBGZPJMESA-N 0 0 310.349 3.220 10 10 biogenic,in-vitro DGCERN COc1cccc(CNC(=O)[C@@H]2C[C@H]2C2CCCCC2)c1O ZINC000175930442 432478438 /nfs/dbraw/zinc/47/84/38/432478438.db2.gz HQQVSIPPFSCIFS-LSDHHAIUSA-N 0 0 303.402 3.233 10 10 DGCERN Cc1ccc(O)c(CNCc2ncc(-c3ccccc3)cn2)c1 ZINC000185865623 432539783 /nfs/dbraw/zinc/53/97/83/432539783.db2.gz GRVSTENWZADONP-UHFFFAOYSA-N 0 0 305.381 3.447 10 10 DGCERN O=C(N[C@H](c1ccco1)c1ccccc1)c1cccc(O)c1O ZINC000186798149 432632190 /nfs/dbraw/zinc/63/21/90/432632190.db2.gz NINYQDIDKFPIDN-INIZCTEOSA-N 0 0 309.321 3.210 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@@H]1CCO[C@@H]1C1CC1 ZINC000230314927 432727634 /nfs/dbraw/zinc/72/76/34/432727634.db2.gz OXYKFUXTDMGHRP-TZMCWYRMSA-N 0 0 302.201 3.356 10 10 DGCERN Cc1cc(CCNC(=O)NC2CCC2)c(C)n1-c1ccccc1 ZINC000730582785 574532260 /nfs/dbraw/zinc/53/22/60/574532260.db2.gz CREXFCPNZFTBFC-UHFFFAOYSA-N 0 0 311.429 3.488 10 10 DGCERN Cc1cc(CCNC(=O)C(F)(F)F)c(C)n1-c1ccccc1 ZINC000729306118 575233135 /nfs/dbraw/zinc/23/31/35/575233135.db2.gz HZMNUEBGXXGWAJ-UHFFFAOYSA-N 0 0 310.319 3.315 10 10 DGCERN C[C@@H](NC(=O)N(Cc1ccco1)Cc1ccccc1O)C1CC1 ZINC000726083267 576006495 /nfs/dbraw/zinc/00/64/95/576006495.db2.gz GEKWYQOWIYZTMV-CYBMUJFWSA-N 0 0 314.385 3.496 10 10 DGCERN Cc1ccc(F)c(C(=O)Nc2cccc(N3CCOCC3)c2)c1 ZINC000727105188 576107365 /nfs/dbraw/zinc/10/73/65/576107365.db2.gz UQNZWROKRFEDSZ-UHFFFAOYSA-N 0 0 314.360 3.223 10 10 DGCERN CO[C@@H]1C[N@H+](Cc2cccc(Br)c2[O-])CC[C@@H]1C ZINC000221276228 618621162 /nfs/dbraw/zinc/62/11/62/618621162.db2.gz UMWGNGTUAXSBMV-GXFFZTMASA-N 0 0 314.223 3.012 10 10 DGCERN CCOc1cc(C(=O)NCc2cc(OC)ccc2O)ccc1C ZINC000114541323 621009233 /nfs/dbraw/zinc/00/92/33/621009233.db2.gz BOVJSAHIVPVXNN-UHFFFAOYSA-N 0 0 315.369 3.038 10 10 DGCERN Cc1cnn(CCNC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1 ZINC000117819307 621457249 /nfs/dbraw/zinc/45/72/49/621457249.db2.gz QMKRPVFHJVXIBV-UHFFFAOYSA-N 0 0 322.412 3.029 10 10 DGCERN CCN(CC)c1ccc(/C=C2\N=C(c3cccnc3)OC2=O)cc1 ZINC000205600229 621979383 /nfs/dbraw/zinc/97/93/83/621979383.db2.gz DHTVUAVRDVJVCO-ATVHPVEESA-N 0 0 321.380 3.272 10 10 DGCERN COc1ccc2c(c1)CCN2Cc1ccc(-n2cncn2)c(C)c1 ZINC000127700013 624521995 /nfs/dbraw/zinc/52/19/95/624521995.db2.gz PTIGVPBIRKJKHH-UHFFFAOYSA-N 0 0 320.396 3.147 10 10 DGCERN CN1CCc2cc([C@@H]3Nc4cc(Cl)ccc4C(=O)N3)ccc21 ZINC000130178927 625822096 /nfs/dbraw/zinc/82/20/96/625822096.db2.gz NTWGNWCZKCYXBE-MRXNPFEDSA-N 0 0 313.788 3.186 10 10 DGCERN CCc1cnccc1C(=O)NCCCSc1nccs1 ZINC000137058764 627105311 /nfs/dbraw/zinc/10/53/11/627105311.db2.gz OEVYZTYNZPNXNA-UHFFFAOYSA-N 0 0 307.444 3.013 10 10 DGCERN [O-]c1c(Br)cccc1C[NH2+]CC[C@H]1CC1(F)F ZINC000701935022 660692918 /nfs/dbraw/zinc/69/29/18/660692918.db2.gz COSZEMQVTQILBB-VIFPVBQESA-N 0 0 306.150 3.290 10 10 DGCERN CC1(O)CCC([NH2+]Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000703563056 660784358 /nfs/dbraw/zinc/78/43/58/660784358.db2.gz ISJUPWWEUASAKT-UHFFFAOYSA-N 0 0 304.217 3.482 10 10 DGCERN CC(=O)c1cc(Cl)cc(C[N@@H+]2C[C@@H]3CSC[C@@H]3C2)c1[O-] ZINC000711550310 660956419 /nfs/dbraw/zinc/95/64/19/660956419.db2.gz UJWAPQJWRDXQIZ-TXEJJXNPSA-N 0 0 311.834 3.043 10 10 DGCERN Cc1cc(C(=O)NC2(CO)CC2)c(C)n1-c1ccc(Cl)cc1 ZINC000160308862 655602271 /nfs/dbraw/zinc/60/22/71/655602271.db2.gz JLZMVUQKXJJGCP-UHFFFAOYSA-N 0 0 318.804 3.002 10 10 DGCERN O=C(/C=C\c1cnc2ccccc2n1)N1CCc2ccc(F)cc21 ZINC000255776258 655901887 /nfs/dbraw/zinc/90/18/87/655901887.db2.gz VXLBAUFWZLNPMF-FPLPWBNLSA-N 0 0 319.339 3.371 10 10 DGCERN COC(=O)[C@@H](C)C[N@H+](Cc1ccccc1)Cc1ccccc1O ZINC000179557641 655908891 /nfs/dbraw/zinc/90/88/91/655908891.db2.gz SXEVPSWQUWZKML-HNNXBMFYSA-N 0 0 313.397 3.204 10 10 DGCERN COc1cccc(CNC(=O)/C(C)=C\c2ccc(F)cc2)c1O ZINC000255848287 655914638 /nfs/dbraw/zinc/91/46/38/655914638.db2.gz WPAXTIWQCBGKMP-BENRWUELSA-N 0 0 315.344 3.260 10 10 DGCERN [O-]c1c(Br)cc(Cl)cc1C[NH2+][C@H]1CC12CC2 ZINC000715296837 661210493 /nfs/dbraw/zinc/21/04/93/661210493.db2.gz WMLWHRRSZJOOCC-JTQLQIEISA-N 0 0 302.599 3.450 10 10 DGCERN C[C@@H]1CO[C@@H](c2ccccc2)CN1Cc1cc(F)ccc1O ZINC000180059432 656090156 /nfs/dbraw/zinc/09/01/56/656090156.db2.gz OJZRWDUHNXSLIW-FZKQIMNGSA-N 0 0 301.361 3.493 10 10 DGCERN C[C@@H]1CO[C@H](c2ccccc2)CN1Cc1cc(F)ccc1O ZINC000180059403 656090183 /nfs/dbraw/zinc/09/01/83/656090183.db2.gz OJZRWDUHNXSLIW-ACJLOTCBSA-N 0 0 301.361 3.493 10 10 DGCERN Cc1ccc(C(=O)NCc2ccc(C(F)F)cc2)c(O)c1O ZINC000185407731 656126232 /nfs/dbraw/zinc/12/62/32/656126232.db2.gz MDGKEPKGTZXNQG-UHFFFAOYSA-N 0 0 307.296 3.274 10 10 DGCERN CC[C@@H](NC(=O)N(C)Cc1ccccc1O)c1nccs1 ZINC000162803182 656277899 /nfs/dbraw/zinc/27/78/99/656277899.db2.gz HBHQIFQBOZGXAN-GFCCVEGCSA-N 0 0 305.403 3.141 10 10 DGCERN Cc1cc(C)c(O)c(CN2CCc3c(nc(C(C)C)n3C)C2)c1 ZINC000164390008 658930556 /nfs/dbraw/zinc/93/05/56/658930556.db2.gz MLLSKMHRBQZZTF-UHFFFAOYSA-N 0 0 313.445 3.424 10 10 DGCERN CC(C)(C)OC(=O)N1CCC[C@@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000226609558 659126886 /nfs/dbraw/zinc/12/68/86/659126886.db2.gz GBCPVIZTECPUEJ-CYBMUJFWSA-N 0 0 324.396 3.020 10 10 DGCERN CCCN(Cc1ccccc1O)C(=O)Nc1ccnn1CCC ZINC000171166178 659263690 /nfs/dbraw/zinc/26/36/90/659263690.db2.gz TWZYGSVSTKGWJH-UHFFFAOYSA-N 0 0 316.405 3.443 10 10 DGCERN CSCCCCNC(=O)NCc1c(O)ccc2c1CCCC2 ZINC000173150867 659373736 /nfs/dbraw/zinc/37/37/36/659373736.db2.gz QHBAZIMRGPDSSM-UHFFFAOYSA-N 0 0 322.474 3.213 10 10 DGCERN Cc1ccc(C(=O)NCc2c(O)ccc3c2CCCC3)c(C)n1 ZINC000174515640 659437262 /nfs/dbraw/zinc/43/72/62/659437262.db2.gz HNURULXJYPLLSY-UHFFFAOYSA-N 0 0 310.397 3.213 10 10 DGCERN COc1cccc(CNC(=O)c2cccc3ccccc32)c1O ZINC000068488541 659954661 /nfs/dbraw/zinc/95/46/61/659954661.db2.gz UUCOVECXIBUTFT-UHFFFAOYSA-N 0 0 307.349 3.484 10 10 DGCERN CO[C@H](C)c1cccc(NC(=O)/C=C/c2ccc(O)c(O)c2)c1 ZINC000180742726 659969780 /nfs/dbraw/zinc/96/97/80/659969780.db2.gz MQBAAZPIPBNNLK-YPUOHESYSA-N 0 0 313.353 3.457 10 10 DGCERN Cc1c2cc(C)ccc2[nH]c1C(=O)NCc1ccc(O)c(O)c1 ZINC000182543959 660061359 /nfs/dbraw/zinc/06/13/59/660061359.db2.gz BDJZUUMSFKYQRH-UHFFFAOYSA-N 0 0 310.353 3.126 10 10 DGCERN Oc1ccc(Br)cc1CN[C@H]1CCCC1(F)F ZINC000397934269 685232959 /nfs/dbraw/zinc/23/29/59/685232959.db2.gz CWWBABJCPLNZCT-NSHDSACASA-N 0 0 306.150 3.432 10 10 DGCERN COc1cc(Cl)cc(CN2CC(F)(F)C(F)(F)C2)c1O ZINC000313344446 1199760372 /nfs/dbraw/zinc/76/03/72/1199760372.db2.gz RQTAHILJLNQZMB-UHFFFAOYSA-N 0 0 313.678 3.140 10 10 DGCERN Cc1cc(C)c2c(c1)CCN(C(=O)/C=C/c1ccc(O)c(O)c1)C2 ZINC000190763906 1203282793 /nfs/dbraw/zinc/28/27/93/1203282793.db2.gz LDMQXWIIBRVSDN-GQCTYLIASA-N 0 0 323.392 3.313 10 10 DGCERN COC(=O)/C=C\c1ccc(N2CCCC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000206255177 1103401788 /nfs/dbraw/zinc/40/17/88/1103401788.db2.gz VDYUCUIHWOHVHE-UPZNUWHASA-N 0 0 304.346 3.160 10 10 DGCERN CN1c2ccccc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@H]12 ZINC000095554917 185379772 /nfs/dbraw/zinc/37/97/72/185379772.db2.gz XYSMNZWLVJYABK-GOSISDBHSA-N 0 0 319.364 3.020 10 10 DGCERN Cc1nccn1C[C@H]1CCC[N@@H+]1Cc1c([O-])ccc(Cl)c1F ZINC000191425909 282216645 /nfs/dbraw/zinc/21/66/45/282216645.db2.gz DDXWXSKCBQXXPP-GFCCVEGCSA-N 0 0 323.799 3.354 10 10 DGCERN Cc1nccn1C[C@H]1CCC[N@@H+]1Cc1cccc(Cl)c1[O-] ZINC000180615076 282216890 /nfs/dbraw/zinc/21/68/90/282216890.db2.gz RKXUAKBHPSUWJO-CQSZACIVSA-N 0 0 305.809 3.215 10 10 DGCERN COc1cccc(CNC(=O)N[C@@H](C)c2ccccc2C)c1O ZINC000073414860 191313724 /nfs/dbraw/zinc/31/37/24/191313724.db2.gz BXEAFDCPCMLSNL-ZDUSSCGKSA-N 0 0 314.385 3.270 10 10 DGCERN COc1ccc(N(Cc2nnc(C3CC3)n2C)C(C)C)cc1F ZINC000170653276 432075347 /nfs/dbraw/zinc/07/53/47/432075347.db2.gz PECIFPLILHQHSK-UHFFFAOYSA-N 0 0 318.396 3.255 10 10 DGCERN NC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(O)cc1O)N2 ZINC000013639670 181871690 /nfs/dbraw/zinc/87/16/90/181871690.db2.gz RABVUMJFFGARJV-SNUQEOBHSA-N 0 0 322.364 3.023 10 10 DGCERN CCOC1=NN(c2ccccc2)C(=O)C1=CNc1ccccc1 ZINC000018156696 182095092 /nfs/dbraw/zinc/09/50/92/182095092.db2.gz AWDNOLDKRXEHND-DTQAZKPQSA-N 0 0 307.353 3.379 10 10 DGCERN [O-]c1c(C[NH+]2CCCC2)cc(Br)c2cccnc12 ZINC000020075886 182185503 /nfs/dbraw/zinc/18/55/03/182185503.db2.gz FPVYUXXOQJWEAY-UHFFFAOYSA-N 0 0 307.191 3.299 10 10 DGCERN C[C@@H](N[C@@H](C)c1nnc2n1CCCC2)c1ccc(N(C)C)cc1 ZINC000130886846 533509777 /nfs/dbraw/zinc/50/97/77/533509777.db2.gz RVORDTJWYFMRPH-KGLIPLIRSA-N 0 0 313.449 3.092 10 10 DGCERN Cc1csc([C@@H]2COCCN2Cc2ccc(N(C)C)cc2)n1 ZINC000190403518 432152288 /nfs/dbraw/zinc/15/22/88/432152288.db2.gz MCTHLGATHNRADC-INIZCTEOSA-N 0 0 317.458 3.091 10 10 DGCERN CCN1C=Cc2cc(C)ccc2C1=C1SC(=S)NC1=O ZINC000103592002 276357951 /nfs/dbraw/zinc/35/79/51/276357951.db2.gz KKXNELZLCKODOA-OUKQBFOZSA-N 0 0 302.424 3.118 10 10 DGCERN CC(=O)O[C@@H](C)c1cc2c(s1)C(=O)c1sccc1C2=O ZINC000001652350 431232212 /nfs/dbraw/zinc/23/22/12/431232212.db2.gz LFJAPIMLXGZSSZ-LURJTMIESA-N 0 0 306.364 3.209 10 10 DGCERN CN(C)c1ccc(CN2CCO[C@@H](c3cccc(O)c3)C2)cc1 ZINC000093457495 431915381 /nfs/dbraw/zinc/91/53/81/431915381.db2.gz WKVIXPKUMNBQBF-LJQANCHMSA-N 0 0 312.413 3.032 10 10 DGCERN Cc1cccc2c1OCC[C@H]2[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000188875435 281290555 /nfs/dbraw/zinc/29/05/55/281290555.db2.gz SNJNUZHGPFBCAE-OAHLLOKOSA-N 0 0 314.341 3.222 10 10 DGCERN C[C@H]([NH2+][C@@H]1[C@H]2CCO[C@H]2C12CCC2)c1ccc(F)c(F)c1[O-] ZINC000249106589 432339291 /nfs/dbraw/zinc/33/92/91/432339291.db2.gz QPBFPMJBRLWMGG-CWAOCDLLSA-N 0 0 309.356 3.279 10 10 DGCERN Cc1cc(O)c(CN2CCO[C@H](c3nccs3)C2)cc1C ZINC000152230512 432315288 /nfs/dbraw/zinc/31/52/88/432315288.db2.gz LATVHSYINPNLDD-HNNXBMFYSA-N 0 0 304.415 3.039 10 10 DGCERN CC(=O)[C@H](C)CCCCC(=O)NCc1ccc(N(C)C)cc1 ZINC000153657428 432430798 /nfs/dbraw/zinc/43/07/98/432430798.db2.gz DPFSBZLJDJWZPL-CQSZACIVSA-N 0 0 304.434 3.154 10 10 DGCERN COc1ccc(N2CCN(C(=O)[C@@H](C)CC(C)C)CC2)cc1 ZINC000185008045 432455624 /nfs/dbraw/zinc/45/56/24/432455624.db2.gz QHNXPYGSVYCJFT-HNNXBMFYSA-N 0 0 304.434 3.026 10 10 DGCERN Cc1cccc2c1OCC[C@@H]2[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000188948508 432755952 /nfs/dbraw/zinc/75/59/52/432755952.db2.gz SNJNUZHGPFBCAE-HNNXBMFYSA-N 0 0 314.341 3.222 10 10 DGCERN Cc1ccc(C(=O)N2CCCC[C@@H]2c2nccs2)c(O)c1O ZINC000179523587 301500100 /nfs/dbraw/zinc/50/01/00/301500100.db2.gz MXBXQOSMCGMVHS-GFCCVEGCSA-N 0 0 318.398 3.230 10 10 DGCERN COc1ccc(O)c(CN2CCO[C@H](c3ccsc3)C2)c1 ZINC000180545292 524740296 /nfs/dbraw/zinc/74/02/96/524740296.db2.gz LBHFOSONUSBWHQ-INIZCTEOSA-N 0 0 305.399 3.036 10 10 DGCERN CC(C)Cc1nsc(N[C@H](C)Cc2ccc(O)c(O)c2)n1 ZINC000185696474 528688361 /nfs/dbraw/zinc/68/83/61/528688361.db2.gz SAWYARFQVBNZSO-SNVBAGLBSA-N 0 0 307.419 3.191 10 10 DGCERN CCN(CC)c1ccc(CN(C)C(=O)C2=COCCC2)cc1 ZINC000730743106 574534869 /nfs/dbraw/zinc/53/48/69/574534869.db2.gz FFERGRZOFJKBBJ-UHFFFAOYSA-N 0 0 302.418 3.186 10 10 DGCERN CCN(CC(=O)OC)Cc1c2c(ccc1O)oc1c2CCCC1 ZINC000728708980 576196641 /nfs/dbraw/zinc/19/66/41/576196641.db2.gz LLQMKEAOKDPDJP-UHFFFAOYSA-N 0 0 317.385 3.012 10 10 DGCERN CC(C)(C)OC(=O)NCC1([NH2+]Cc2ccccc2O)CCCC1 ZINC000111389077 620706056 /nfs/dbraw/zinc/70/60/56/620706056.db2.gz ODSDEOGMXSFVTE-UHFFFAOYSA-N 0 0 320.433 3.319 10 10 DGCERN CN(C)c1ccc(CNC(=O)N2CCCC(C)(C)C2)cc1F ZINC000112746874 620848266 /nfs/dbraw/zinc/84/82/66/620848266.db2.gz ZEAZOBGYSYVFSJ-UHFFFAOYSA-N 0 0 307.413 3.223 10 10 DGCERN C[C@H]1CC[C@@H](C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)O1 ZINC000124991944 623266978 /nfs/dbraw/zinc/26/69/78/623266978.db2.gz UJLOEHSQSHMUJA-YJBOKZPZSA-N 0 0 316.445 3.203 10 10 DGCERN C[C@H]1CC[C@H](C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)O1 ZINC000124991522 623267143 /nfs/dbraw/zinc/26/71/43/623267143.db2.gz UJLOEHSQSHMUJA-MAUKXSAKSA-N 0 0 316.445 3.203 10 10 DGCERN C[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2[O-])C[C@@H]1[NH+](C)C ZINC000131459564 626640341 /nfs/dbraw/zinc/64/03/41/626640341.db2.gz QJNMIAZIBFQRNK-RNCFNFMXSA-N 0 0 303.233 3.081 10 10 DGCERN CC(=O)CCC(C)(C)C(=O)NCCCSc1nccs1 ZINC000132417802 626718052 /nfs/dbraw/zinc/71/80/52/626718052.db2.gz IMLORMSBSAIMFC-UHFFFAOYSA-N 0 0 314.476 3.137 10 10 DGCERN Cc1nc(CN(C)c2ccc3c(c2)OCO3)nc2ccccc12 ZINC000121370036 629023737 /nfs/dbraw/zinc/02/37/37/629023737.db2.gz GMUGSFAWXVLQQJ-UHFFFAOYSA-N 0 0 307.353 3.303 10 10 DGCERN Cc1ccc(CCC(=O)N[C@@H](C)Cc2ccc(O)c(O)c2)cc1 ZINC000186384149 660379990 /nfs/dbraw/zinc/37/99/90/660379990.db2.gz PMJYNBYTORZOQO-AWEZNQCLSA-N 0 0 313.397 3.086 10 10 DGCERN [O-]c1c(C[NH2+][C@@H]2CCN(Cc3ccccc3)C2)ccc(F)c1F ZINC000700783780 660634827 /nfs/dbraw/zinc/63/48/27/660634827.db2.gz XAWIERSELLWGTL-OAHLLOKOSA-N 0 0 318.367 3.035 10 10 DGCERN Cc1ccc(/C=C\CC(=O)NCCc2ccc(O)c(O)c2)cc1 ZINC000255320111 655698707 /nfs/dbraw/zinc/69/87/07/655698707.db2.gz XLUOXLHTBRNGOP-IHWYPQMZSA-N 0 0 311.381 3.168 10 10 DGCERN CO[C@@H](C)c1cccc(NC(=O)c2ccc(C)c(O)c2O)c1 ZINC000179474039 655893712 /nfs/dbraw/zinc/89/37/12/655893712.db2.gz KPOLHZHRZLLVIP-NSHDSACASA-N 0 0 301.342 3.366 10 10 DGCERN CCCCOC[C@@H](O)CSc1ncc(-c2ccccc2)n1C ZINC000193361527 656189307 /nfs/dbraw/zinc/18/93/07/656189307.db2.gz ZRLKDDAHJQKCBU-OAHLLOKOSA-N 0 0 320.458 3.357 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]CC[C@H](O)C(F)(F)F ZINC000717410430 661264612 /nfs/dbraw/zinc/26/46/12/661264612.db2.gz ZRZMYIXTWGFRJR-VIFPVBQESA-N 0 0 318.122 3.102 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)N[C@H](C)C2CCCC2)c1 ZINC000172194444 659323838 /nfs/dbraw/zinc/32/38/38/659323838.db2.gz HDWSXHJRQAAOOJ-VXGBXAGGSA-N 0 0 306.406 3.340 10 10 DGCERN Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1F ZINC000181182385 659985933 /nfs/dbraw/zinc/98/59/33/659985933.db2.gz YYUZPIRLAULXIA-FZKGZDJFSA-N 0 0 315.344 3.436 10 10 DGCERN Cc1ccc2c(c1)[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)[C@H](C)C2 ZINC000183167931 660103494 /nfs/dbraw/zinc/10/34/94/660103494.db2.gz IPDPTYKAHJUYSC-RCOSEUKUSA-N 0 0 323.392 3.469 10 10 DGCERN Cc1ccc(C(=O)Nc2cc(-n3cccn3)ccc2C)c(O)c1O ZINC000191840898 662082049 /nfs/dbraw/zinc/08/20/49/662082049.db2.gz KZBSMTJQPODMNK-UHFFFAOYSA-N 0 0 323.352 3.153 10 10 DGCERN Cc1cccc2c1N[C@@H](c1ccc3c(c1)CCCN3C)NC2=O ZINC000194629649 662170340 /nfs/dbraw/zinc/17/03/40/662170340.db2.gz UDDZGAFDZFWBCV-GOSISDBHSA-N 0 0 307.397 3.232 10 10 DGCERN CC(=O)c1cc(F)cc(CN2CCc3ccc(F)cc32)c1O ZINC000319115005 1199836550 /nfs/dbraw/zinc/83/65/50/1199836550.db2.gz CLDRLGUROCEWDC-UHFFFAOYSA-N 0 0 303.308 3.436 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)NC[C@H]1CCCC1=O ZINC000194124684 1201345405 /nfs/dbraw/zinc/34/54/05/1201345405.db2.gz CDNOFFLWEAFLIG-CYBMUJFWSA-N 0 0 316.426 3.255 10 10 DGCERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2O)c(C)n1-c1cccc(C)c1 ZINC000178586588 1204191057 /nfs/dbraw/zinc/19/10/57/1204191057.db2.gz ZNYQPKHVJPEDMY-ROUUACIJSA-N 0 0 312.413 3.046 10 10 DGCERN CO[C@@H](C)C[N@H+](C)Cc1cc(Cl)cc(Br)c1[O-] ZINC000708134273 1082615484 /nfs/dbraw/zinc/61/54/84/1082615484.db2.gz QQALGUQBLBGJGM-QMMMGPOBSA-N 0 0 322.630 3.275 10 10 DGCERN CO[C@H](C)c1cccc(NC(=O)/C=C\c2ccc(O)c(O)c2)c1 ZINC000588404333 1082147528 /nfs/dbraw/zinc/14/75/28/1082147528.db2.gz MQBAAZPIPBNNLK-ZVTBTPLYSA-N 0 0 313.353 3.457 10 10 DGCERN CN1CCCc2cc(NC(=O)/C=C\c3ccc(O)c(O)c3)ccc21 ZINC000588406371 1082152378 /nfs/dbraw/zinc/15/23/78/1082152378.db2.gz CRKNHCCNNPRCDN-UITAMQMPSA-N 0 0 324.380 3.132 10 10 DGCERN COc1cccc(CN2CCO[C@H](c3cccs3)C2)c1O ZINC000092594435 185328417 /nfs/dbraw/zinc/32/84/17/185328417.db2.gz NUUKOEWCJMWNLL-AWEZNQCLSA-N 0 0 305.399 3.036 10 10 DGCERN COC(=O)/C=C/c1ccc(N2CCCC[C@H]2C)c([N+](=O)[O-])c1 ZINC000105777703 290850791 /nfs/dbraw/zinc/85/07/91/290850791.db2.gz VDYUCUIHWOHVHE-YPUOHESYSA-N 0 0 304.346 3.160 10 10 DGCERN Cc1ccc(C(=O)N2CCCC[C@H]2c2nccs2)c(O)c1O ZINC000179523601 432060885 /nfs/dbraw/zinc/06/08/85/432060885.db2.gz MXBXQOSMCGMVHS-LBPRGKRZSA-N 0 0 318.398 3.230 10 10 DGCERN Cc1ccc(C2=NN[C@@H](c3cc(Br)ccc3O)C2)o1 ZINC000020390601 182213726 /nfs/dbraw/zinc/21/37/26/182213726.db2.gz JICGXWUYVVVXBZ-LLVKDONJSA-N 0 0 321.174 3.495 10 10 DGCERN [O-]c1cc(Br)cc(Br)c1[C@H]1CCC[NH2+]1 ZINC000238727212 400998931 /nfs/dbraw/zinc/99/89/31/400998931.db2.gz PNUBNUVJUABDPE-MRVPVSSYSA-N 0 0 321.012 3.342 10 10 DGCERN C[C@@H](N[C@@H](C)c1ccc(N(C)C)cc1)c1nnc2n1CCCC2 ZINC000130887058 287051005 /nfs/dbraw/zinc/05/10/05/287051005.db2.gz RVORDTJWYFMRPH-UONOGXRCSA-N 0 0 313.449 3.092 10 10 DGCERN Cc1csc([C@H]2COCCN2Cc2ccc(N(C)C)cc2)n1 ZINC000190403534 432152050 /nfs/dbraw/zinc/15/20/50/432152050.db2.gz MCTHLGATHNRADC-MRXNPFEDSA-N 0 0 317.458 3.091 10 10 DGCERN Cc1ccc(CCC(=O)N2CCOc3cc(N(C)C)ccc32)cc1 ZINC000173207091 228279066 /nfs/dbraw/zinc/27/90/66/228279066.db2.gz JHQDTRBLDSISEY-UHFFFAOYSA-N 0 0 324.424 3.419 10 10 DGCERN Nc1ccc(CC(=O)N[C@H]2CCOc3c(Cl)cccc32)cc1 ZINC000178448716 279697864 /nfs/dbraw/zinc/69/78/64/279697864.db2.gz SAAUGBHVWDQTTJ-HNNXBMFYSA-N 0 0 316.788 3.105 10 10 DGCERN C[C@H]([NH2+]Cc1ccnn1C)c1ccc(Cl)c(Cl)c1[O-] ZINC000184996505 432453816 /nfs/dbraw/zinc/45/38/16/432453816.db2.gz NGHIRXRANQHXOF-QMMMGPOBSA-N 0 0 300.189 3.283 10 10 DGCERN COc1ccc(O)c(CN2C[C@@H](C)O[C@H](c3ccsc3)C2)c1 ZINC000245638703 432851794 /nfs/dbraw/zinc/85/17/94/432851794.db2.gz CUKNEOWBLWULIO-PXAZEXFGSA-N 0 0 319.426 3.424 10 10 DGCERN CC[C@H](C)[C@H](NC(=O)c1ccccc1C(=O)N=N)C(=O)C=NN ZINC000575244139 435006180 /nfs/dbraw/zinc/00/61/80/435006180.db2.gz UIKXJFWUZGAGQF-KZWRQSNPSA-N 0 0 317.349 3.433 10 10 DGCERN O=C(c1c[nH]nc1-c1cccnc1)N1CC2(CC2)c2ccccc21 ZINC000548148804 341249498 /nfs/dbraw/zinc/24/94/98/341249498.db2.gz CFUVNJOVAMBQLL-UHFFFAOYSA-N 0 0 316.364 3.164 10 10 DGCERN CCc1cc(O)ccc1NS(=O)(=O)c1cc(C)sc1C ZINC000189432812 523829846 /nfs/dbraw/zinc/82/98/46/523829846.db2.gz OJSTVNAKHXTTKK-UHFFFAOYSA-N 0 0 311.428 3.434 10 10 DGCERN CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000185683915 528333054 /nfs/dbraw/zinc/33/30/54/528333054.db2.gz JAYPRKSLQLJLFR-SMDDNHRTSA-N 0 0 318.396 3.432 10 10 DGCERN CC(C)Cc1nsc(N[C@@H](C)Cc2ccc(O)c(O)c2)n1 ZINC000185696452 528688720 /nfs/dbraw/zinc/68/87/20/528688720.db2.gz SAWYARFQVBNZSO-JTQLQIEISA-N 0 0 307.419 3.191 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)NC[C@@H]2C[C@H]2C)cc1F ZINC000731364180 574547932 /nfs/dbraw/zinc/54/79/32/574547932.db2.gz SOTWTUMOMPFHEF-OCCSQVGLSA-N 0 0 307.413 3.127 10 10 DGCERN Cc1cc(CCNC(=O)c2cocn2)c(C)n1-c1ccccc1 ZINC000729306122 575233113 /nfs/dbraw/zinc/23/31/13/575233113.db2.gz IFJFMRXGLXQNMO-UHFFFAOYSA-N 0 0 309.369 3.055 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=S)NCc2ccccc2)c1 ZINC000728794082 576204737 /nfs/dbraw/zinc/20/47/37/576204737.db2.gz XCEOEHVJVZBABB-GFCCVEGCSA-N 0 0 316.426 3.126 10 10 DGCERN COc1ccc(O)c(CNC(=O)C(C)(C)c2ccccc2F)c1 ZINC000151733770 620472422 /nfs/dbraw/zinc/47/24/22/620472422.db2.gz AWOXEIWVUZUSQX-UHFFFAOYSA-N 0 0 317.360 3.134 10 10 DGCERN C[C@H]1CC[C@@H](C(=O)NCc2ccc(N3CCC(C)CC3)cc2)O1 ZINC000153426337 620562702 /nfs/dbraw/zinc/56/27/02/620562702.db2.gz CKTNUNCRVHVDBF-YJBOKZPZSA-N 0 0 316.445 3.107 10 10 DGCERN CC(=O)CCN(C)C(=O)c1cc(C)ccc1-n1c(C)ccc1C ZINC000135589830 626956945 /nfs/dbraw/zinc/95/69/45/626956945.db2.gz AUQFDXCVTXFBIN-UHFFFAOYSA-N 0 0 312.413 3.454 10 10 DGCERN COc1ccc2c(c1)CCN2C(=O)/C=C/c1ccc(Cl)nc1 ZINC000121375506 629075124 /nfs/dbraw/zinc/07/51/24/629075124.db2.gz IWBFICJPVVGXEL-XVNBXDOJSA-N 0 0 314.772 3.346 10 10 DGCERN COc1cccc([C@H]2C[C@@H]2C(=O)N(C)Cc2ccccc2O)c1 ZINC000106907991 631482218 /nfs/dbraw/zinc/48/22/18/631482218.db2.gz QSIPNDKPQZWGEQ-SJORKVTESA-N 0 0 311.381 3.163 10 10 DGCERN CCCN(Cc1ccccc1O)C(=O)NCc1cccc(C)n1 ZINC000108929019 631987630 /nfs/dbraw/zinc/98/76/30/631987630.db2.gz HGIITXGUUBXIKU-UHFFFAOYSA-N 0 0 313.401 3.217 10 10 DGCERN COc1cccc2c1nc(NCc1ccc(N(C)C)cc1)n2C ZINC000184791622 660186382 /nfs/dbraw/zinc/18/63/82/660186382.db2.gz SXSMKPSKPMPUBL-UHFFFAOYSA-N 0 0 310.401 3.260 10 10 DGCERN Cc1nn(C)c(C)c1C[C@@H](C)[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000185559177 660229587 /nfs/dbraw/zinc/22/95/87/660229587.db2.gz JOTMTHLCKODSCR-GHMZBOCLSA-N 0 0 305.397 3.163 10 10 DGCERN COC(=O)c1cnc(/C=C\c2ccc3c(c2)CCN3C)s1 ZINC000255199621 655643687 /nfs/dbraw/zinc/64/36/87/655643687.db2.gz XGHPMHYIMLVGBO-XQRVVYSFSA-N 0 0 300.383 3.092 10 10 DGCERN Cc1ccc(C[N@@H+](C)Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])o1 ZINC000160852081 655686908 /nfs/dbraw/zinc/68/69/08/655686908.db2.gz NNCBMOKIAQBNIU-UHFFFAOYSA-N 0 0 310.737 3.487 10 10 DGCERN CCN1CCC[C@@H]([NH2+]Cc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000040502302 655698770 /nfs/dbraw/zinc/69/87/70/655698770.db2.gz DHMORZTZBIZDRT-GFCCVEGCSA-N 0 0 303.233 3.273 10 10 DGCERN COc1ccc(N(C)CC(=O)Nc2cc(F)cc(F)c2)cc1F ZINC000177067167 655893451 /nfs/dbraw/zinc/89/34/51/655893451.db2.gz ZFTZMTVRYMLRDM-UHFFFAOYSA-N 0 0 324.302 3.187 10 10 DGCERN COC(=O)[C@H](C)C[N@H+](Cc1ccccc1)Cc1ccccc1O ZINC000179557651 655908810 /nfs/dbraw/zinc/90/88/10/655908810.db2.gz SXEVPSWQUWZKML-OAHLLOKOSA-N 0 0 313.397 3.204 10 10 DGCERN O=C1NC(=S)S/C1=C/c1cccc(OCC(F)(F)F)c1 ZINC000255867357 655920613 /nfs/dbraw/zinc/92/06/13/655920613.db2.gz JSJMWNRMRPSQHG-WEVVVXLNSA-N 0 0 319.329 3.117 10 10 DGCERN COc1ccc([C@@H](C)NC(=O)c2ccc(C)c(O)c2O)cc1F ZINC000177663447 655938067 /nfs/dbraw/zinc/93/80/67/655938067.db2.gz WHDUYVPCWVISFI-SNVBAGLBSA-N 0 0 319.332 3.045 10 10 DGCERN [O-]c1c(F)cc(Br)cc1C[NH2+]CC[C@@H]1CC1(F)F ZINC000715735287 661214160 /nfs/dbraw/zinc/21/41/60/661214160.db2.gz DPMHSEDGXVTNJG-MRVPVSSYSA-N 0 0 324.140 3.429 10 10 DGCERN C[C@H]([NH2+]Cc1cccc(Br)c1[O-])c1ccns1 ZINC000715945925 661216347 /nfs/dbraw/zinc/21/63/47/661216347.db2.gz UURCIDUIAVHNJR-QMMMGPOBSA-N 0 0 313.220 3.462 10 10 DGCERN Cc1cccc2[nH]cc(CCNC(=O)c3ccc(C)c(O)c3O)c21 ZINC000182375839 656105371 /nfs/dbraw/zinc/10/53/71/656105371.db2.gz HBZIANYXRJPAFJ-UHFFFAOYSA-N 0 0 324.380 3.168 10 10 DGCERN CC[C@H](NC(=O)N(C)Cc1ccccc1O)c1nccs1 ZINC000162803089 656277556 /nfs/dbraw/zinc/27/75/56/656277556.db2.gz HBHQIFQBOZGXAN-LBPRGKRZSA-N 0 0 305.403 3.141 10 10 DGCERN Cc1nc(C(=O)NCc2c(O)ccc3c2CCCC3)c(C)s1 ZINC000179036791 657431403 /nfs/dbraw/zinc/43/14/03/657431403.db2.gz LLLGLYQCSNJMHX-UHFFFAOYSA-N 0 0 316.426 3.274 10 10 DGCERN O=C(/C=C/c1ccc(O)c(O)c1)NC[C@@H]1C[C@H]1c1ccccc1 ZINC000180771445 659970008 /nfs/dbraw/zinc/97/00/08/659970008.db2.gz FCDWNAWUFZOIRS-GFXFGIRVSA-N 0 0 309.365 3.031 10 10 DGCERN O=S(=O)(/C=C/c1ccc(F)cc1)Nc1ccc(O)cc1F ZINC000184620470 660177443 /nfs/dbraw/zinc/17/74/43/660177443.db2.gz HHGBLPJAXDFWCR-BQYQJAHWSA-N 0 0 311.309 3.083 10 10 DGCERN COc1ccc(O)c(CNC(=O)C(C)(C)c2cccs2)c1 ZINC000155943465 661855771 /nfs/dbraw/zinc/85/57/71/661855771.db2.gz IVTATDHNSRVFNQ-UHFFFAOYSA-N 0 0 305.399 3.056 10 10 DGCERN Cc1[nH]nc(C(C)C)c1C(=O)NCCCSc1nccs1 ZINC000157361293 661867147 /nfs/dbraw/zinc/86/71/47/661867147.db2.gz MHRRZQQXWPORBX-UHFFFAOYSA-N 0 0 324.475 3.210 10 10 DGCERN COc1ccc(O)c(CNc2ncnc3c(C)csc32)c1 ZINC000192596515 662106022 /nfs/dbraw/zinc/10/60/22/662106022.db2.gz CLCRJZFJXUVMRZ-UHFFFAOYSA-N 0 0 301.371 3.326 10 10 DGCERN Cc1ccc(-n2cnnn2)cc1N[C@@H](C)c1ccc(N(C)C)cc1 ZINC000192992768 662119828 /nfs/dbraw/zinc/11/98/28/662119828.db2.gz GWGVRHUONHJZSS-AWEZNQCLSA-N 0 0 322.416 3.210 10 10 DGCERN CC(C)(C)CNC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000193776200 662148487 /nfs/dbraw/zinc/14/84/87/662148487.db2.gz WVOIGTCCIHAJEY-HNNXBMFYSA-N 0 0 320.433 3.129 10 10 DGCERN C[N@H+](Cc1cc(Cl)cc(Cl)c1[O-])[C@H]1CN2CCC1CC2 ZINC000380806098 685154245 /nfs/dbraw/zinc/15/42/45/685154245.db2.gz LSJMPOSDJIXQJM-AWEZNQCLSA-N 0 0 315.244 3.225 10 10 DGCERN Cc1cc(Br)c([O-])c(C[NH2+][C@H]2CCSC2)c1 ZINC000381563064 685157453 /nfs/dbraw/zinc/15/74/53/685157453.db2.gz RXULGDGVUVWJLR-JTQLQIEISA-N 0 0 302.237 3.058 10 10 DGCERN Cc1oc(Br)cc1C(=O)N(C)Cc1ccccc1O ZINC000396665309 1176801566 /nfs/dbraw/zinc/80/15/66/1176801566.db2.gz VUASGCKOORPNGR-UHFFFAOYSA-N 0 0 324.174 3.328 10 10 DGCERN CC(C)(C)OC(=O)NC1(C[NH2+]Cc2cccc(F)c2[O-])CCC1 ZINC000230392387 1202598083 /nfs/dbraw/zinc/59/80/83/1202598083.db2.gz FUJYCSRAYDDSLL-UHFFFAOYSA-N 0 0 324.396 3.068 10 10 DGCERN COc1cc(Cl)c(C)cc1NC(=O)Cc1ccc(O)c(O)c1 ZINC000242892652 1203578595 /nfs/dbraw/zinc/57/85/95/1203578595.db2.gz GMYFTRLIIQVCBQ-UHFFFAOYSA-N 0 0 321.760 3.249 10 10 DGCERN Cc1ccc(N2C(=O)/C(=C\c3cocn3)SC2=S)cc1 ZINC000588579001 1082730645 /nfs/dbraw/zinc/73/06/45/1082730645.db2.gz JRXLBOKREYLWBS-WUXMJOGZSA-N 0 0 302.380 3.389 10 10 DGCERN Cc1csc([C@H]2CN(Cc3cc(C)ccc3O)CCO2)n1 ZINC000092790243 185341534 /nfs/dbraw/zinc/34/15/34/185341534.db2.gz JBHIKFCEDDQJFU-OAHLLOKOSA-N 0 0 304.415 3.039 10 10 DGCERN Cc1ccc(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c(O)c1O ZINC000179409572 432057744 /nfs/dbraw/zinc/05/77/44/432057744.db2.gz HOGYCNUBOLDBSV-UWVGGRQHSA-N 0 0 317.307 3.257 10 10 DGCERN NC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(O)cc1)N2 ZINC000013636720 181871219 /nfs/dbraw/zinc/87/12/19/181871219.db2.gz BREQWFTZQOFGJT-RLFYNMQTSA-N 0 0 306.365 3.318 10 10 DGCERN CC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCC(C)C ZINC000018043012 182090364 /nfs/dbraw/zinc/09/03/64/182090364.db2.gz NJSLCTJIRVXXSZ-XFXZXTDPSA-N 0 0 314.414 3.148 10 10 DGCERN CSCC(=O)N(Cc1ccc(N(C)C)cc1)CC(F)(F)F ZINC000171490069 432139122 /nfs/dbraw/zinc/13/91/22/432139122.db2.gz DTEGNGWJENRHRZ-UHFFFAOYSA-N 0 0 320.380 3.007 10 10 DGCERN O=C1N=C(N2CCc3ccccc3C2)S/C1=C/c1cccnc1 ZINC000096854270 284854854 /nfs/dbraw/zinc/85/48/54/284854854.db2.gz HLCIPSAWSJSQGF-MHWRWJLKSA-N 0 0 321.405 3.110 10 10 DGCERN [O-]c1c(Br)cc(Br)cc1[C@@H]1CCC[NH2+]1 ZINC000238709726 400998941 /nfs/dbraw/zinc/99/89/41/400998941.db2.gz NKWHYXACQPMVDT-VIFPVBQESA-N 0 0 321.012 3.342 10 10 DGCERN Cc1ccc(CC(=O)N2CCOc3cc(N(C)C)ccc32)s1 ZINC000173186692 228279275 /nfs/dbraw/zinc/27/92/75/228279275.db2.gz NABVFWUPDFTCPH-UHFFFAOYSA-N 0 0 316.426 3.091 10 10 DGCERN Cc1ccc(C(=O)N2CCc3[nH]c4ccccc4c3C2)c(O)c1O ZINC000179403598 228350745 /nfs/dbraw/zinc/35/07/45/228350745.db2.gz BIOGBSLWJYGFLH-UHFFFAOYSA-N 0 0 322.364 3.086 10 10 DGCERN [O-]c1ccc(Cl)c(F)c1CN1CCC([NH+]2CCCC2)CC1 ZINC000191216383 432235491 /nfs/dbraw/zinc/23/54/91/432235491.db2.gz GSUUCYNVSGYFKP-UHFFFAOYSA-N 0 0 312.816 3.245 10 10 DGCERN CCOc1ccc(O)c(CN2CCO[C@H](c3ccsc3)C2)c1 ZINC000093768584 431917998 /nfs/dbraw/zinc/91/79/98/431917998.db2.gz HBYNRJUVRIAOOK-KRWDZBQOSA-N 0 0 319.426 3.426 10 10 DGCERN [O-]c1ccc(Cl)c(F)c1C[N@@H+]1CCC[C@@H]1Cn1ccnc1 ZINC000191490527 432271441 /nfs/dbraw/zinc/27/14/41/432271441.db2.gz DKZFTOFPMJJOPV-LLVKDONJSA-N 0 0 309.772 3.046 10 10 DGCERN Cc1cc(C)cc([C@@H]2CCN(C(=O)c3cccc(O)c3O)C2)c1 ZINC000193161034 432455763 /nfs/dbraw/zinc/45/57/63/432455763.db2.gz XOKLFJJWDDYXPS-CQSZACIVSA-N 0 0 311.381 3.344 10 10 DGCERN C[C@H]([NH2+]CCCNC(=O)c1cccs1)c1ccc(F)cc1[O-] ZINC000186031547 432554346 /nfs/dbraw/zinc/55/43/46/432554346.db2.gz CICUORWBNLROQK-NSHDSACASA-N 0 0 322.405 3.064 10 10 DGCERN COc1cccc(CNCc2ncc(-c3ccccc3)cn2)c1O ZINC000185865331 432539983 /nfs/dbraw/zinc/53/99/83/432539983.db2.gz WDEQLZXOEMZQMC-UHFFFAOYSA-N 0 0 321.380 3.148 10 10 DGCERN CN1Cc2cc(NCc3cc(F)ccc3O)ccc2NC1=O ZINC000187470087 432665796 /nfs/dbraw/zinc/66/57/96/432665796.db2.gz OYNATSOZGMMSTK-UHFFFAOYSA-N 0 0 301.321 3.121 10 10 DGCERN COC(=O)/C=C/c1ccc(N2CCCC3(CC3)C2)c([N+](=O)[O-])c1 ZINC000302257945 336356289 /nfs/dbraw/zinc/35/62/89/336356289.db2.gz ORLPDELIIPIFAF-GQCTYLIASA-N 0 0 316.357 3.161 10 10 DGCERN CC(=O)c1cc(Cl)cc(C[NH2+][C@@H]2[C@H](C)O[C@@H](C)[C@H]2C)c1[O-] ZINC000528759672 340732598 /nfs/dbraw/zinc/73/25/98/340732598.db2.gz VFEXKFPYCRYCEW-HFJLCZBOSA-N 0 0 311.809 3.150 10 10 DGCERN CCC[C@@H](NCc1cc(OC)ccc1O)C(=O)OC(C)(C)C ZINC000154862622 520779784 /nfs/dbraw/zinc/77/97/84/520779784.db2.gz BXPJVQCWUWBYLD-CQSZACIVSA-N 0 0 309.406 3.001 10 10 DGCERN CN(C)c1ccc(CN(C)C(=O)NCCC2=CCCC2)cc1 ZINC000125872902 522166578 /nfs/dbraw/zinc/16/65/78/522166578.db2.gz DJBCIERGUDQNIW-UHFFFAOYSA-N 0 0 301.434 3.394 10 10 DGCERN Cc1cc(O)c2c(c1)cc(O)c1c2C(=O)c2cccc(O)c2C1=O ZINC000004654717 560199057 /nfs/dbraw/zinc/19/90/57/560199057.db2.gz PQVIKROZFPIERS-UHFFFAOYSA-N 0 0 320.300 3.040 10 10 in-vitro DGCERN CCCCCCOCC(=O)NCc1ccc(N(C)C)cc1C ZINC000734406616 574660035 /nfs/dbraw/zinc/66/00/35/574660035.db2.gz YLLQAWLINKMHNV-UHFFFAOYSA-N 0 0 306.450 3.274 10 10 DGCERN Cc1cc(N(C)C)ccc1CNC(=O)N1CCC[C@H](C)CC1 ZINC000734687403 574672484 /nfs/dbraw/zinc/67/24/84/574672484.db2.gz YTZIPVMYZGXISE-AWEZNQCLSA-N 0 0 303.450 3.393 10 10 DGCERN COc1ccc(O)c(CNC(=O)CCCc2ccc(C)cc2)c1 ZINC000114543602 621009266 /nfs/dbraw/zinc/00/92/66/621009266.db2.gz PDIJZWRYENKFCK-UHFFFAOYSA-N 0 0 313.397 3.348 10 10 DGCERN CN(C)c1ccc(CNC(=O)c2cccc3ncccc32)cc1 ZINC000014310850 621621571 /nfs/dbraw/zinc/62/15/71/621621571.db2.gz DMUUJZPAHQDOEB-UHFFFAOYSA-N 0 0 305.381 3.231 10 10 DGCERN Cn1c(-c2ccccc2)cnc1SCC(=O)Nc1ccncc1 ZINC000119898459 621748424 /nfs/dbraw/zinc/74/84/24/621748424.db2.gz QSNYETPDJMREBG-UHFFFAOYSA-N 0 0 324.409 3.213 10 10 DGCERN CC(=O)c1cc(Cl)cc(CN2CCO[C@H]3CCCC[C@@H]32)c1O ZINC000120824746 622024581 /nfs/dbraw/zinc/02/45/81/622024581.db2.gz UADBKVNAUDJEMW-HOTGVXAUSA-N 0 0 323.820 3.392 10 10 DGCERN CN(Cc1nc2cc(F)ccc2o1)c1ccc2c(c1)OCO2 ZINC000121426432 629970877 /nfs/dbraw/zinc/97/08/77/629970877.db2.gz QWGWIIGXHOWKGC-UHFFFAOYSA-N 0 0 300.289 3.332 10 10 DGCERN Cc1ccc(NC(=O)N[C@@H](C)Cc2ccc(O)c(O)c2)s1 ZINC000184926283 660194796 /nfs/dbraw/zinc/19/47/96/660194796.db2.gz LJPHRKZMHBRCGM-VIFPVBQESA-N 0 0 306.387 3.220 10 10 DGCERN [O-]c1c(Br)cc(Cl)cc1C[NH2+]CC1CSC1 ZINC000708124645 660918491 /nfs/dbraw/zinc/91/84/91/660918491.db2.gz IGKXOONGTOSOPS-UHFFFAOYSA-N 0 0 322.655 3.261 10 10 DGCERN COc1cc(CN2CCO[C@H](c3ccsc3)C2)c(O)cc1C ZINC000160396457 655628779 /nfs/dbraw/zinc/62/87/79/655628779.db2.gz YNHNJVKOFDYMER-KRWDZBQOSA-N 0 0 319.426 3.344 10 10 DGCERN COc1cccc(F)c1[C@@H](C)NC(=O)c1ccc(C)c(O)c1O ZINC000179520377 655907924 /nfs/dbraw/zinc/90/79/24/655907924.db2.gz LWFUIGOIJSJQKK-SNVBAGLBSA-N 0 0 319.332 3.045 10 10 DGCERN COc1ccc2[nH]c(C(=O)N(C)Cc3ccccc3O)cc2c1 ZINC000188357948 656145347 /nfs/dbraw/zinc/14/53/47/656145347.db2.gz LTWSFVURPLIOHI-UHFFFAOYSA-N 0 0 310.353 3.154 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)N[C@H](C)C2CCCC2)c1 ZINC000172194438 659324481 /nfs/dbraw/zinc/32/44/81/659324481.db2.gz HDWSXHJRQAAOOJ-NEPJUHHUSA-N 0 0 306.406 3.340 10 10 DGCERN COc1cccc(CNC(=O)/C=C/c2ccccc2Cl)c1O ZINC000155509176 661848288 /nfs/dbraw/zinc/84/82/88/661848288.db2.gz MAXRXAZHLWWXRS-MDZDMXLPSA-N 0 0 317.772 3.384 10 10 DGCERN COc1ccc(C[NH2+]Cc2cccc(Cl)c2[O-])c(OC)c1 ZINC000158111635 661870039 /nfs/dbraw/zinc/87/00/39/661870039.db2.gz OMQPARKIGHARPB-UHFFFAOYSA-N 0 0 307.777 3.353 10 10 DGCERN COc1cccc(CNc2ncnc3c(C)csc32)c1O ZINC000192559730 662104421 /nfs/dbraw/zinc/10/44/21/662104421.db2.gz BRJDGTJLBYQXLK-UHFFFAOYSA-N 0 0 301.371 3.326 10 10 DGCERN COc1ccc2c(c1)CCN2Cc1cncc(Br)c1 ZINC000194988729 662176698 /nfs/dbraw/zinc/17/66/98/662176698.db2.gz WXQXRJOIIUVLSA-UHFFFAOYSA-N 0 0 319.202 3.415 10 10 DGCERN Cc1cc(CNC(=O)c2cccnc2)c(C)n1-c1ccccc1 ZINC000062577255 1195254976 /nfs/dbraw/zinc/25/49/76/1195254976.db2.gz AQLCFHMTXNIOCV-UHFFFAOYSA-N 0 0 305.381 3.419 10 10 DGCERN CCCCS(=O)(=O)NCc1cc(C)n(-c2ccccc2)c1C ZINC000062577273 1195255038 /nfs/dbraw/zinc/25/50/38/1195255038.db2.gz SBVXPAUJTVRMOH-UHFFFAOYSA-N 0 0 320.458 3.314 10 10 DGCERN COc1cc(Cl)cc(CN[C@@H](C)c2nnc(C)s2)c1O ZINC000391868022 1197715553 /nfs/dbraw/zinc/71/55/53/1197715553.db2.gz WPBGCZFYJUMPJW-ZETCQYMHSA-N 0 0 313.810 3.065 10 10 DGCERN COc1ccc(N(C)C(=O)/C=C\c2cncc(O)c2)cc1Cl ZINC000588409544 1082166773 /nfs/dbraw/zinc/16/67/73/1082166773.db2.gz SRSXUBLUFBMIQL-UTCJRWHESA-N 0 0 318.760 3.125 10 10 DGCERN COc1ccc(/C(C)=C\C(=O)N(C)Cc2ccccc2O)cc1 ZINC000255025020 1082232024 /nfs/dbraw/zinc/23/20/24/1082232024.db2.gz QWBUXPRJPTUKIF-OWBHPGMISA-N 0 0 311.381 3.463 10 10 DGCERN CO[C@H](C)C[N@H+](C)Cc1cc(Cl)cc(Br)c1[O-] ZINC000708134271 1082616039 /nfs/dbraw/zinc/61/60/39/1082616039.db2.gz QQALGUQBLBGJGM-MRVPVSSYSA-N 0 0 322.630 3.275 10 10 DGCERN C[C@@H](Cc1ccsc1)N(C)C(=O)/C=C\c1ccc(O)c(O)c1 ZINC000588406947 1108176745 /nfs/dbraw/zinc/17/67/45/1108176745.db2.gz UIEYUFXCRTWGAV-RNZFLTOJSA-N 0 0 317.410 3.262 10 10 DGCERN CCCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OC ZINC000005952139 181299962 /nfs/dbraw/zinc/29/99/62/181299962.db2.gz CTQMQVZQTJEPEL-LCYFTJDESA-N 0 0 323.439 3.315 10 10 DGCERN Nc1ccc(NC(=O)c2ccc3[nH]c(C(F)(F)F)nc3c2)cc1 ZINC000040166134 183042603 /nfs/dbraw/zinc/04/26/03/183042603.db2.gz RNNQVTZVFJLQDT-UHFFFAOYSA-N 0 0 320.274 3.416 10 10 DGCERN CN(C(=O)c1ccc(Br)s1)c1ccc(N)cc1 ZINC000034939039 400386440 /nfs/dbraw/zinc/38/64/40/400386440.db2.gz QCZVTDUXZNINOY-UHFFFAOYSA-N 0 0 311.204 3.369 10 10 DGCERN Cn1cnc(-c2ccc(NCc3ccc4c(c3)CCN4C)cc2)n1 ZINC000190877846 432196732 /nfs/dbraw/zinc/19/67/32/432196732.db2.gz QOHMZILFEQHPPY-UHFFFAOYSA-N 0 0 319.412 3.087 10 10 DGCERN C[C@@H]([NH2+]CC[C@H]1C(=O)Nc2ccccc21)c1ccc(F)cc1[O-] ZINC000185878156 228399772 /nfs/dbraw/zinc/39/97/72/228399772.db2.gz DDBQAOSNCSMHPW-IAQYHMDHSA-N 0 0 314.360 3.308 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000249464267 228632570 /nfs/dbraw/zinc/63/25/70/228632570.db2.gz GGGNWXUOEOIBQP-UHTWSYAYSA-N 0 0 302.201 3.356 10 10 DGCERN O=C(NCc1ccc(N2CC=CC2)cc1)N1CCCC12CCC2 ZINC000365786539 229463974 /nfs/dbraw/zinc/46/39/74/229463974.db2.gz GYRCFYUZHXWPAR-UHFFFAOYSA-N 0 0 311.429 3.291 10 10 DGCERN COc1cccc(CN2CCc3[nH]c4ccccc4c3C2)c1O ZINC000179849273 274145944 /nfs/dbraw/zinc/14/59/44/274145944.db2.gz QVQRPMJBGXLXHF-UHFFFAOYSA-N 0 0 308.381 3.440 10 10 DGCERN CCN1C=C(C)c2ccccc2C1=C1SC(=S)NC1=O ZINC000103592031 279254659 /nfs/dbraw/zinc/25/46/59/279254659.db2.gz XCZALAGHVMZUBZ-OUKQBFOZSA-N 0 0 302.424 3.199 10 10 DGCERN CC(C)c1nc2c(n1C)CCN(Cc1ccc(N(C)C)cc1)C2 ZINC000123277341 431860940 /nfs/dbraw/zinc/86/09/40/431860940.db2.gz VMNXXYFHHNQKDZ-UHFFFAOYSA-N 0 0 312.461 3.168 10 10 DGCERN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)C(C)(C)c1cccs1 ZINC000183479051 432295891 /nfs/dbraw/zinc/29/58/91/432295891.db2.gz AXMFOKZFAITXQG-LLVKDONJSA-N 0 0 319.426 3.184 10 10 DGCERN C[C@H]1C[C@H](C(=O)NCCc2ccc(O)c(O)c2)CC(C)(C)C1 ZINC000184232205 432369930 /nfs/dbraw/zinc/36/99/30/432369930.db2.gz VCRYSRCMMNODQU-JSGCOSHPSA-N 0 0 305.418 3.219 10 10 DGCERN C[C@@H]1C[C@@H](C(=O)NCCc2ccc(O)c(O)c2)CC(C)(C)C1 ZINC000184232218 432370309 /nfs/dbraw/zinc/37/03/09/432370309.db2.gz VCRYSRCMMNODQU-TZMCWYRMSA-N 0 0 305.418 3.219 10 10 DGCERN CC(=O)c1cc(F)cc(CN2CCCC[C@@H]2c2cn[nH]c2)c1O ZINC000175673210 432457122 /nfs/dbraw/zinc/45/71/22/432457122.db2.gz JEHINFUEVZOEOD-MRXNPFEDSA-N 0 0 317.364 3.184 10 10 DGCERN Cc1nnnn1-c1cccc(N[C@H](C)c2ccc(C)cc2O)c1 ZINC000192821720 432418920 /nfs/dbraw/zinc/41/89/20/432418920.db2.gz BZZZLLIXZIOBLF-GFCCVEGCSA-N 0 0 309.373 3.158 10 10 DGCERN CC(C)[C@@H]1C[C@@H]1C(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000185471710 432503949 /nfs/dbraw/zinc/50/39/49/432503949.db2.gz YVZYYBUJLLEKGF-ULQDDVLXSA-N 0 0 317.429 3.192 10 10 DGCERN COc1cccc(CNC(=O)C(C)(C)c2cccs2)c1O ZINC000155402755 432552788 /nfs/dbraw/zinc/55/27/88/432552788.db2.gz KLPMUISXHHSZAF-UHFFFAOYSA-N 0 0 305.399 3.056 10 10 DGCERN COc1cc(Cl)cc(CN2CCO[C@@H]3CCCC[C@H]32)c1O ZINC000228630456 432719175 /nfs/dbraw/zinc/71/91/75/432719175.db2.gz OHEMTXLBEIOJFJ-ZIAGYGMSSA-N 0 0 311.809 3.198 10 10 DGCERN COc1ccc(O)c(CN2C[C@@H](C)OC[C@@H]2c2ccccc2)c1 ZINC000245865096 432865899 /nfs/dbraw/zinc/86/58/99/432865899.db2.gz PVBMZKRVASENFX-RDTXWAMCSA-N 0 0 313.397 3.363 10 10 DGCERN Nc1ccc(CCNC(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)cc1 ZINC000237942842 332400572 /nfs/dbraw/zinc/40/05/72/332400572.db2.gz MHPZCRKXEKVXGF-DLBZAZTESA-N 0 0 314.816 3.385 10 10 DGCERN CC(=O)c1cc(Cl)cc(C[NH2+][C@H]2[C@@H](C)[C@@H](C)O[C@H]2C)c1[O-] ZINC000528759673 340732625 /nfs/dbraw/zinc/73/26/25/340732625.db2.gz VFEXKFPYCRYCEW-IGRCHAIXSA-N 0 0 311.809 3.150 10 10 DGCERN CCC[C@H](NCc1cccc(OC)c1O)C(=O)OC(C)(C)C ZINC000156569393 521164354 /nfs/dbraw/zinc/16/43/54/521164354.db2.gz RXXDVUWRTCYQTM-ZDUSSCGKSA-N 0 0 309.406 3.001 10 10 DGCERN CN(C)C[C@H]([NH2+]Cc1cccc(Cl)c1[O-])c1ccccc1 ZINC000158083747 521859380 /nfs/dbraw/zinc/85/93/80/521859380.db2.gz TXWHPACFTMNELJ-INIZCTEOSA-N 0 0 304.821 3.438 10 10 DGCERN Cc1nc([C@@H]2CCCN2C(=O)c2ccc(C)c(O)c2O)cs1 ZINC000190013268 527050796 /nfs/dbraw/zinc/05/07/96/527050796.db2.gz ONEFATXDLHGGAT-ZDUSSCGKSA-N 0 0 318.398 3.148 10 10 DGCERN CCOc1cccc(CNc2cccc3c2OCC[C@@H]3O)c1O ZINC000184088220 528657742 /nfs/dbraw/zinc/65/77/42/528657742.db2.gz JOZBVGOKUAAWKS-HNNXBMFYSA-N 0 0 315.369 3.219 10 10 DGCERN O=C(Nc1cccc(N2CCOCC2)c1)c1cccc2cc[nH]c21 ZINC000742565575 575006520 /nfs/dbraw/zinc/00/65/20/575006520.db2.gz ATFQGUXDGBPRJZ-UHFFFAOYSA-N 0 0 321.380 3.257 10 10 DGCERN COc1ccccc1NC(=S)NNc1cccc(F)c1F ZINC000743005537 575028924 /nfs/dbraw/zinc/02/89/24/575028924.db2.gz TVUFDBSITCARIQ-UHFFFAOYSA-N 0 0 309.341 3.287 10 10 DGCERN CN(C)c1ccc(CNC(=O)NC[C@H]2C[C@@H]2c2ccccc2)cc1 ZINC000111424010 620711020 /nfs/dbraw/zinc/71/10/20/620711020.db2.gz BRKUAKNYEJLLKA-IEBWSBKVSA-N 0 0 323.440 3.356 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)Cc2ccc(C)s2)c1 ZINC000103529307 621711816 /nfs/dbraw/zinc/71/18/16/621711816.db2.gz HLXIXZHTDYYYKW-LLVKDONJSA-N 0 0 305.399 3.191 10 10 DGCERN CCc1oc(C(=O)N[C@H](C)c2cc(OC)ccc2O)cc1C ZINC000131218198 626608354 /nfs/dbraw/zinc/60/83/54/626608354.db2.gz JIJMOFSQLTYAIK-LLVKDONJSA-N 0 0 303.358 3.356 10 10 DGCERN Cc1nn(C)c(C)c1C[C@H](C)[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000185559196 660229667 /nfs/dbraw/zinc/22/96/67/660229667.db2.gz JOTMTHLCKODSCR-WDEREUQCSA-N 0 0 305.397 3.163 10 10 DGCERN C[C@@H]1CC[C@@H](C)N(C(=O)NCc2ccc(N(C)C)c(F)c2)C1 ZINC000073915662 660574937 /nfs/dbraw/zinc/57/49/37/660574937.db2.gz GGBJZWTZQFZMCV-CHWSQXEVSA-N 0 0 307.413 3.222 10 10 DGCERN COC(=O)/C=C/c1ccc(N(C)Cc2ccco2)c([N+](=O)[O-])c1 ZINC000029069958 660577055 /nfs/dbraw/zinc/57/70/55/660577055.db2.gz OIFIVERGRAJWIJ-SOFGYWHQSA-N 0 0 316.313 3.010 10 10 DGCERN Cc1cnc([C@H](C)NCc2ccc(Br)cc2O)o1 ZINC000700992972 660647819 /nfs/dbraw/zinc/64/78/19/660647819.db2.gz KVAGRSLZBOSONR-VIFPVBQESA-N 0 0 311.179 3.302 10 10 DGCERN CC(=O)c1cc(Cl)cc(CN2CC[C@@H](C(F)F)C2)c1O ZINC000707170243 660892417 /nfs/dbraw/zinc/89/24/17/660892417.db2.gz IEOWJHLWPBRZFV-SECBINFHSA-N 0 0 303.736 3.335 10 10 DGCERN COc1ccc(O)c(CNC(=O)C/C=C/c2ccc(F)cc2)c1 ZINC000177163238 655915792 /nfs/dbraw/zinc/91/57/92/655915792.db2.gz JBTLSGFKYSUUEZ-NSCUHMNNSA-N 0 0 315.344 3.260 10 10 DGCERN C[C@H]1CO[C@@H](c2ccccc2)CN1Cc1cc(F)ccc1O ZINC000180059448 656090011 /nfs/dbraw/zinc/09/00/11/656090011.db2.gz OJZRWDUHNXSLIW-SCLBCKFNSA-N 0 0 301.361 3.493 10 10 DGCERN CCc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1F ZINC000181253923 656098258 /nfs/dbraw/zinc/09/82/58/656098258.db2.gz HCACETZWNROZEN-XBXARRHUSA-N 0 0 301.317 3.451 10 10 DGCERN CCOC[C@H](C)OC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000190780611 656659588 /nfs/dbraw/zinc/65/95/88/656659588.db2.gz XKIRGFXSVKGAEJ-ZDUSSCGKSA-N 0 0 302.374 3.071 10 10 DGCERN Cc1cc(C)c(O)c(CN2CCO[C@@H](c3nccs3)C2)c1 ZINC000164367156 658930000 /nfs/dbraw/zinc/93/00/00/658930000.db2.gz SWZAAJMYVZJVSS-CQSZACIVSA-N 0 0 304.415 3.039 10 10 DGCERN Cc1ccc(/C=C/CC(=O)NCCc2ccc(O)c(O)c2)cc1 ZINC000158060110 659134385 /nfs/dbraw/zinc/13/43/85/659134385.db2.gz XLUOXLHTBRNGOP-NSCUHMNNSA-N 0 0 311.381 3.168 10 10 DGCERN Cc1cnc([C@H](C)[NH2+]Cc2cccc(Br)c2[O-])o1 ZINC000227556195 659157306 /nfs/dbraw/zinc/15/73/06/659157306.db2.gz MFEZOICRDHJGTG-VIFPVBQESA-N 0 0 311.179 3.302 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N[C@H]1CCCOC1 ZINC000170934590 659249456 /nfs/dbraw/zinc/24/94/56/659249456.db2.gz RGSIRCFLSWNZBN-ZDUSSCGKSA-N 0 0 304.415 3.064 10 10 DGCERN CC(C)Oc1nccnc1NCCCSc1nccs1 ZINC000180030273 659949712 /nfs/dbraw/zinc/94/97/12/659949712.db2.gz IUADKUFZUWPOEE-UHFFFAOYSA-N 0 0 310.448 3.315 10 10 DGCERN COc1ccc(O)c(CNC(=O)c2[nH]c3ccc(C)cc3c2C)c1 ZINC000155367488 661845818 /nfs/dbraw/zinc/84/58/18/661845818.db2.gz ITAVGALRIRMRGQ-UHFFFAOYSA-N 0 0 324.380 3.429 10 10 DGCERN CCc1ccc(NC(=O)NCc2cc(OC)ccc2O)cc1F ZINC000159186776 661883793 /nfs/dbraw/zinc/88/37/93/661883793.db2.gz SIMPVOZTUHLKIV-UHFFFAOYSA-N 0 0 318.348 3.424 10 10 DGCERN CC(C)Oc1ccc(F)cc1NC(=O)c1cccc(O)c1O ZINC000188379285 661927981 /nfs/dbraw/zinc/92/79/81/661927981.db2.gz AIFQWIIPNFEIEY-UHFFFAOYSA-N 0 0 305.305 3.276 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)NCCCCSC)cc1 ZINC000077348367 662022622 /nfs/dbraw/zinc/02/26/22/662022622.db2.gz BRALPKOZGCKGTD-UHFFFAOYSA-N 0 0 323.506 3.475 10 10 DGCERN C[C@]1([NH2+]Cc2cccc(F)c2[O-])CCN(Cc2ccccc2)C1 ZINC000405973317 1199600986 /nfs/dbraw/zinc/60/09/86/1199600986.db2.gz WDCGUDKLOQOXCS-IBGZPJMESA-N 0 0 314.404 3.286 10 10 DGCERN C[C@H]1COCCN1CCSc1ncc(C(C)(C)C)s1 ZINC000188325154 1203111242 /nfs/dbraw/zinc/11/12/42/1203111242.db2.gz OVUNVZBPVXCIFL-NSHDSACASA-N 0 0 300.493 3.253 10 10 DGCERN COc1ccc(N2CCC(NC(=O)Cc3ccccc3)CC2)cc1 ZINC000171018246 1203842102 /nfs/dbraw/zinc/84/21/02/1203842102.db2.gz RJYBEKHNQRBRQB-UHFFFAOYSA-N 0 0 324.424 3.023 10 10 DGCERN O=C(/C=C\c1ccc(O)c(O)c1)N1CCC[C@@]2(CC=CCC2)C1 ZINC000588404407 1082148549 /nfs/dbraw/zinc/14/85/49/1082148549.db2.gz ARYXHEQSLOZRDW-QJSCKGPTSA-N 0 0 313.397 3.460 10 10 DGCERN CCc1cc(C)c(C(=O)N2CCOc3cc(N(C)C)ccc32)o1 ZINC000163620309 529523176 /nfs/dbraw/zinc/52/31/76/529523176.db2.gz HLQFYXCQFJIHFM-UHFFFAOYSA-N 0 0 314.385 3.256 10 10 DGCERN Cc1csc([C@H]2CN(Cc3ccc(N(C)C)cc3)CCO2)n1 ZINC000092789693 185341204 /nfs/dbraw/zinc/34/12/04/185341204.db2.gz QCNWFXXOJYMXJT-MRXNPFEDSA-N 0 0 317.458 3.091 10 10 DGCERN COc1ccccc1-c1noc(CSc2nccs2)n1 ZINC000064660127 432009228 /nfs/dbraw/zinc/00/92/28/432009228.db2.gz NWCYDIAPOQHTFL-UHFFFAOYSA-N 0 0 305.384 3.494 10 10 DGCERN CN(Cc1ccccc1O)C(=O)C[C@@H]1CCOc2ccccc21 ZINC000117971112 530003348 /nfs/dbraw/zinc/00/33/48/530003348.db2.gz RYDLQLPXJGCTNR-AWEZNQCLSA-N 0 0 311.381 3.307 10 10 DGCERN COC(=O)/C=C/c1ccc(N2CC[C@H](C)[C@@H]2C)c([N+](=O)[O-])c1 ZINC000301491976 290850818 /nfs/dbraw/zinc/85/08/18/290850818.db2.gz OQGWNEVBOATVIW-YILIYONBSA-N 0 0 304.346 3.016 10 10 DGCERN C[C@@H]1SC(=S)N(c2ccc(Br)cc2)C1=O ZINC000003622076 181041936 /nfs/dbraw/zinc/04/19/36/181041936.db2.gz NIKPYJOLPHRQBB-LURJTMIESA-N 0 0 302.218 3.202 10 10 DGCERN CC(C)CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000005293873 181227240 /nfs/dbraw/zinc/22/72/40/181227240.db2.gz FQBGNWSPZQSKEA-UHFFFAOYSA-N 0 0 307.349 3.447 10 10 DGCERN CC(=O)O[C@H](C)c1cc2c(s1)C(=O)c1sccc1C2=O ZINC000006494360 181345521 /nfs/dbraw/zinc/34/55/21/181345521.db2.gz LFJAPIMLXGZSSZ-ZCFIWIBFSA-N 0 0 306.364 3.209 10 10 DGCERN Oc1cc2c(cc1CNc1ccc(Br)cc1)OCO2 ZINC000042879243 183316163 /nfs/dbraw/zinc/31/61/63/183316163.db2.gz DIEXBAFBPWVDGL-UHFFFAOYSA-N 0 0 322.158 3.496 10 10 DGCERN C[NH2+]C[C@@H]1CCCCN1Cc1cc(Cl)cc(Cl)c1[O-] ZINC000063166538 184275551 /nfs/dbraw/zinc/27/55/51/184275551.db2.gz RZTDCJJKLUTTSC-LBPRGKRZSA-N 0 0 303.233 3.273 10 10 DGCERN CC(C)N1C(=O)/C(=C\c2ccc([N+](=O)[O-])s2)SC1=S ZINC000005860086 277575914 /nfs/dbraw/zinc/57/59/14/277575914.db2.gz LAWRJNCAVJNOJM-VMPITWQZSA-N 0 0 314.413 3.266 10 10 DGCERN O=C(NCCC1=CCCC1)NCc1ccc(N2CC=CC2)cc1 ZINC000121354712 431775287 /nfs/dbraw/zinc/77/52/87/431775287.db2.gz PFSODUUOYPKTOR-UHFFFAOYSA-N 0 0 311.429 3.362 10 10 DGCERN CN(C)c1ccc(CN2CCO[C@@H](c3ccsc3)C2)cc1 ZINC000093768095 431916964 /nfs/dbraw/zinc/91/69/64/431916964.db2.gz ZPINXTLUUFUSOJ-QGZVFWFLSA-N 0 0 302.443 3.388 10 10 DGCERN C[C@H]1C[C@@H](C(=O)NCCc2ccc(O)c(O)c2)CC(C)(C)C1 ZINC000184232230 432370001 /nfs/dbraw/zinc/37/00/01/432370001.db2.gz VCRYSRCMMNODQU-GXTWGEPZSA-N 0 0 305.418 3.219 10 10 DGCERN Cc1nc([C@H]2CCCN2Cc2cc3c(cc2O)OCO3)cs1 ZINC000186857689 432634098 /nfs/dbraw/zinc/63/40/98/432634098.db2.gz GJVCOOUUVFVXQK-CYBMUJFWSA-N 0 0 318.398 3.223 10 10 DGCERN CC(C)c1nnc2n1CCN(Cc1cc(Cl)ccc1O)[C@H]2C ZINC000188450062 432726183 /nfs/dbraw/zinc/72/61/83/432726183.db2.gz GXIBMOISVCKNFH-NSHDSACASA-N 0 0 320.824 3.337 10 10 DGCERN CC(=O)c1cc(Cl)cc(C[N@@H+]2CC[C@@]3(C2)CCCOC3)c1[O-] ZINC000375284846 337007241 /nfs/dbraw/zinc/00/72/41/337007241.db2.gz VEYDPBDYGYYMFL-QGZVFWFLSA-N 0 0 323.820 3.251 10 10 DGCERN CN(C)C(=O)Cc1cccc2c1C=Cc1cccc3c1N2CC3 ZINC000584605999 337371595 /nfs/dbraw/zinc/37/15/95/337371595.db2.gz VTBPBUVCVLPKBJ-UHFFFAOYSA-N 0 0 304.393 3.495 10 10 DGCERN COc1ccc(N2CCCN(C(=O)[C@@H]3C[C@@H]3C(C)C)CC2)cc1 ZINC000185082455 534003475 /nfs/dbraw/zinc/00/34/75/534003475.db2.gz MDIINNIIGHDROT-QZTJIDSGSA-N 0 0 316.445 3.026 10 10 DGCERN CC(C)c1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(F)ccc1O ZINC000185685097 528333201 /nfs/dbraw/zinc/33/32/01/528333201.db2.gz XGOYGJCEVKYLHE-BXUZGUMPSA-N 0 0 318.396 3.432 10 10 DGCERN O=[N+]([O-])c1ccc(NC(=S)NNc2cccc(F)c2F)cc1 ZINC000743006237 575028833 /nfs/dbraw/zinc/02/88/33/575028833.db2.gz YTLCXBNUNJYXLJ-UHFFFAOYSA-N 0 0 324.312 3.187 10 10 DGCERN C[C@H]1C[C@@H]1CNC(=O)N(Cc1ccco1)Cc1ccccc1O ZINC000726100829 576006770 /nfs/dbraw/zinc/00/67/70/576006770.db2.gz XPALTPOXEBTEGC-DZGCQCFKSA-N 0 0 314.385 3.353 10 10 DGCERN O=C(NCc1ccccc1O)c1c[nH]c2cc(Cl)ccc12 ZINC000726981855 576091281 /nfs/dbraw/zinc/09/12/81/576091281.db2.gz DBAQZJDNWZOLDA-UHFFFAOYSA-N 0 0 300.745 3.457 10 10 DGCERN C[C@@H](NC(=O)NCCCSc1nccs1)C(C)(C)C ZINC000153522389 620574678 /nfs/dbraw/zinc/57/46/78/620574678.db2.gz FENSNDMOXAXPFO-SNVBAGLBSA-N 0 0 301.481 3.359 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)CCCC[C@H](C)C(C)=O)c1 ZINC000153928631 620623224 /nfs/dbraw/zinc/62/32/24/620623224.db2.gz DCMOPSPVXDZUGI-QWHCGFSZSA-N 0 0 321.417 3.364 10 10 DGCERN COc1ccc(O)c(CNC(=O)c2cc(C)c(F)cc2Cl)c1 ZINC000133797105 626838752 /nfs/dbraw/zinc/83/87/52/626838752.db2.gz JPRIBKYHEBTBIS-UHFFFAOYSA-N 0 0 323.751 3.432 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@@H]1CCC[C@@H](CO)C1 ZINC000311513064 656004332 /nfs/dbraw/zinc/00/43/32/656004332.db2.gz RVXNAIPFRLKJDZ-BXKDBHETSA-N 0 0 304.217 3.340 10 10 DGCERN Nc1ccc(CC(=O)N[C@@H]2CCCC[C@@H]2C(F)(F)F)cc1 ZINC000037044271 661214317 /nfs/dbraw/zinc/21/43/17/661214317.db2.gz QHQYNKGQHPAODU-QWHCGFSZSA-N 0 0 300.324 3.049 10 10 DGCERN Cc1cc(C)c(O)c(CN2CCO[C@H](c3nccs3)C2)c1 ZINC000164367024 658929967 /nfs/dbraw/zinc/92/99/67/658929967.db2.gz SWZAAJMYVZJVSS-AWEZNQCLSA-N 0 0 304.415 3.039 10 10 DGCERN [O-]c1c(Cl)cccc1C[NH2+]C[C@@H]1CC[C@H](C(F)(F)F)O1 ZINC000722402956 658950841 /nfs/dbraw/zinc/95/08/41/658950841.db2.gz BEDZYTSKWWQFQT-GXSJLCMTSA-N 0 0 309.715 3.245 10 10 DGCERN C[C@H](NC(=O)NCc1ccc(N2CC=CC2)cc1)C1CCCC1 ZINC000172701933 659350566 /nfs/dbraw/zinc/35/05/66/659350566.db2.gz IKZXIURUMHQEKM-HNNXBMFYSA-N 0 0 313.445 3.441 10 10 DGCERN C[C@@H](NC(=O)NCc1ccc(N2CC=CC2)cc1)C1CCCC1 ZINC000172701935 659350835 /nfs/dbraw/zinc/35/08/35/659350835.db2.gz IKZXIURUMHQEKM-OAHLLOKOSA-N 0 0 313.445 3.441 10 10 DGCERN COc1ccc(N(C)Cc2cnc3nc(C)cc(C)n23)cc1F ZINC000180773159 659970517 /nfs/dbraw/zinc/97/05/17/659970517.db2.gz ZVMPMKFBOMMGIJ-UHFFFAOYSA-N 0 0 314.364 3.130 10 10 DGCERN O=C(CCCc1ccc(F)c(F)c1)NCc1ccc(O)c(O)c1 ZINC000182517118 660059191 /nfs/dbraw/zinc/05/91/91/660059191.db2.gz HPEJDQPJXKDVAA-UHFFFAOYSA-N 0 0 321.323 3.015 10 10 DGCERN C[C@]1(C(=O)NCc2ccc(O)c(O)c2)CCCc2ccccc21 ZINC000158992199 661881055 /nfs/dbraw/zinc/88/10/55/661881055.db2.gz POKGPEODWDTRHZ-IBGZPJMESA-N 0 0 311.381 3.008 10 10 DGCERN O=C(NCc1ccc(O)c(O)c1)c1cc2cc(Cl)ccc2o1 ZINC000159005905 661881606 /nfs/dbraw/zinc/88/16/06/661881606.db2.gz QPRZZDLBWFWMAO-UHFFFAOYSA-N 0 0 317.728 3.427 10 10 DGCERN CC1(C)CC[C@@H](C[NH2+]Cc2cccc(Br)c2[O-])O1 ZINC000189728292 661989173 /nfs/dbraw/zinc/98/91/73/661989173.db2.gz RULPSZVBYOGNOO-NSHDSACASA-N 0 0 314.223 3.202 10 10 DGCERN Cc1cc(C)c2c(c1)CCN(C(=O)/C=C\c1ccc(O)c(O)c1)C2 ZINC000588530364 1177221029 /nfs/dbraw/zinc/22/10/29/1177221029.db2.gz LDMQXWIIBRVSDN-XQRVVYSFSA-N 0 0 323.392 3.313 10 10 DGCERN C[C@H]1CN(Cc2ccccc2)C[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000389837855 1197709927 /nfs/dbraw/zinc/70/99/27/1197709927.db2.gz LINHCLJMTLPWJB-KBXCAEBGSA-N 0 0 314.404 3.141 10 10 DGCERN CC(=O)CC1(C(=O)NCc2ccc(N3CCCC3)cc2)CCC1 ZINC000279199118 1203202916 /nfs/dbraw/zinc/20/29/16/1203202916.db2.gz MLPJJINAIQGNOH-UHFFFAOYSA-N 0 0 314.429 3.052 10 10 DGCERN CNC(=O)c1ccc(NCc2cccc(Cl)c2O)c(C)c1 ZINC000165006153 1203726359 /nfs/dbraw/zinc/72/63/59/1203726359.db2.gz FISYOTMHPHSTDK-UHFFFAOYSA-N 0 0 304.777 3.326 10 10 DGCERN Cc1cc(NS(=O)(=O)/C=C\c2ccc(F)cc2)ccc1O ZINC000588388663 1082114273 /nfs/dbraw/zinc/11/42/73/1082114273.db2.gz XCFXJULWHSDJRD-HJWRWDBZSA-N 0 0 307.346 3.252 10 10 DGCERN C/C(=C/c1ccc(Cl)cc1)C(=O)NCc1ccc(O)c(O)c1 ZINC000588401140 1082142464 /nfs/dbraw/zinc/14/24/64/1082142464.db2.gz KTWFIIUCIIVZQI-FLIBITNWSA-N 0 0 317.772 3.471 10 10 DGCERN CCNC(=O)c1ccc(NCc2cccc(Cl)c2O)cc1 ZINC000164994405 1092015276 /nfs/dbraw/zinc/01/52/76/1092015276.db2.gz QOAXKYYKVKAZCZ-UHFFFAOYSA-N 0 0 304.777 3.407 10 10 DGCERN CN(C)c1ccc(CN2CCO[C@H](c3cccs3)C2)cc1 ZINC000092593341 185328055 /nfs/dbraw/zinc/32/80/55/185328055.db2.gz YZFQRISPBCGLBA-INIZCTEOSA-N 0 0 302.443 3.388 10 10 DGCERN COc1cccc(CN2CCO[C@@H](c3cccs3)C2)c1O ZINC000092594437 185328511 /nfs/dbraw/zinc/32/85/11/185328511.db2.gz NUUKOEWCJMWNLL-CQSZACIVSA-N 0 0 305.399 3.036 10 10 DGCERN CCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccc(N(C)C)cc1 ZINC000167772657 432066188 /nfs/dbraw/zinc/06/61/88/432066188.db2.gz CTVDATPNZADUOP-CZUORRHYSA-N 0 0 313.449 3.092 10 10 DGCERN Cc1noc([C@@H]2CCC[N@H+](Cc3cc(Cl)cc(C)c3O)C2)n1 ZINC000179755932 432069854 /nfs/dbraw/zinc/06/98/54/432069854.db2.gz MXLGBGGAAKXEEZ-GFCCVEGCSA-N 0 0 321.808 3.425 10 10 DGCERN COC(=O)/C=C/c1ccc(N2C[C@@H](C)CC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000301465732 283708972 /nfs/dbraw/zinc/70/89/72/283708972.db2.gz XFFIAMGFYYJTHT-VOWYIILJSA-N 0 0 318.373 3.406 10 10 DGCERN CCN(C)c1ccc([C@H](C)N[C@H]2CCCn3nc(C)nc32)cc1 ZINC000246398090 432127408 /nfs/dbraw/zinc/12/74/08/432127408.db2.gz LLPRDZWJTARCBV-GUYCJALGSA-N 0 0 313.449 3.228 10 10 DGCERN Cc1ccc(C=C2SC(Nc3ccc(O)cc3)=NC2=O)o1 ZINC000016904731 182064034 /nfs/dbraw/zinc/06/40/34/182064034.db2.gz UHWNSCRBEPDEQI-JYRVWZFOSA-N 0 0 300.339 3.376 10 10 DGCERN CN(C(=O)c1ccccc1Br)c1ccc(N)cc1 ZINC000020374204 182213138 /nfs/dbraw/zinc/21/31/38/182213138.db2.gz KEFZSBISCHVHMD-UHFFFAOYSA-N 0 0 305.175 3.308 10 10 DGCERN CC(C)(C)OC(=O)N1CCC(OCc2ccc(N)cc2)CC1 ZINC000043830384 183387155 /nfs/dbraw/zinc/38/71/55/183387155.db2.gz LTINXQVKSXNAHZ-UHFFFAOYSA-N 0 0 306.406 3.185 10 10 DGCERN C[NH2+]C[C@H]1CCCCN1Cc1cc(Cl)cc(Cl)c1[O-] ZINC000063166540 184275560 /nfs/dbraw/zinc/27/55/60/184275560.db2.gz RZTDCJJKLUTTSC-GFCCVEGCSA-N 0 0 303.233 3.273 10 10 DGCERN O=C1c2nc(-c3ccc(Cl)cc3)n(O)c2C(=O)c2ccccc21 ZINC000096336141 285027343 /nfs/dbraw/zinc/02/73/43/285027343.db2.gz WAKKKRMBMLXUAA-UHFFFAOYSA-N 0 0 324.723 3.216 10 10 DGCERN COc1cccc2c1C(=O)c1c(O)c(CC(C)C)ccc1C2=O ZINC000013454720 431556057 /nfs/dbraw/zinc/55/60/57/431556057.db2.gz XZQGIFIIFDCRPF-UHFFFAOYSA-N 0 0 310.349 3.375 10 10 DGCERN Oc1ccccc1CN[C@H](c1ncon1)c1ccc(Cl)cc1 ZINC000122658091 431841353 /nfs/dbraw/zinc/84/13/53/431841353.db2.gz UQPOONZMCREKIZ-HNNXBMFYSA-N 0 0 315.760 3.308 10 10 DGCERN Oc1cccc([C@H]2CN(Cc3cc(Cl)ccc3O)CCO2)c1 ZINC000093457766 431916493 /nfs/dbraw/zinc/91/64/93/431916493.db2.gz YJIXIPNNHBXENB-QGZVFWFLSA-N 0 0 319.788 3.325 10 10 DGCERN CN(C)c1ccc(CN2CCO[C@H](c3ccsc3)C2)cc1 ZINC000093768094 431916650 /nfs/dbraw/zinc/91/66/50/431916650.db2.gz ZPINXTLUUFUSOJ-KRWDZBQOSA-N 0 0 302.443 3.388 10 10 DGCERN C[C@@H]([NH2+]Cc1ccnn1C)c1ccc(Cl)c(Cl)c1[O-] ZINC000184996526 432453950 /nfs/dbraw/zinc/45/39/50/432453950.db2.gz NGHIRXRANQHXOF-MRVPVSSYSA-N 0 0 300.189 3.283 10 10 DGCERN CC(C)C[C@@H](C)C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000184657186 432417152 /nfs/dbraw/zinc/41/71/52/432417152.db2.gz IZADISYZOYPNCF-MRXNPFEDSA-N 0 0 318.461 3.164 10 10 DGCERN C[C@@H]([NH2+]C[C@@H]1CCCN1C)c1ccc(Cl)c(Cl)c1[O-] ZINC000185142610 432469841 /nfs/dbraw/zinc/46/98/41/432469841.db2.gz IEGQAVQZGAAXPF-ZJUUUORDSA-N 0 0 303.233 3.444 10 10 DGCERN C[C@@H]([NH2+]Cc1cn(C)nc1C(F)(F)F)c1ccc(F)cc1[O-] ZINC000186151670 432563568 /nfs/dbraw/zinc/56/35/68/432563568.db2.gz RGTCKUKYDJLENJ-MRVPVSSYSA-N 0 0 317.286 3.134 10 10 DGCERN Cc1cc(N(C)C)ccc1CNc1cc(CO)ccc1[N+](=O)[O-] ZINC000302078968 433813523 /nfs/dbraw/zinc/81/35/23/433813523.db2.gz ZKAIGUQSXNGCCO-UHFFFAOYSA-N 0 0 315.373 3.074 10 10 DGCERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1[NH2+]Cc1cccc(Br)c1[O-] ZINC000527804333 435015883 /nfs/dbraw/zinc/01/58/83/435015883.db2.gz OMIAIDHWCNXVGA-QISWUMQESA-N 0 0 314.223 3.056 10 10 DGCERN CC1(C)N(Cc2ccccc2O)CCN1Cc1ccccc1O ZINC000584652217 337381090 /nfs/dbraw/zinc/38/10/90/337381090.db2.gz QVGFAYWMKRZRRQ-UHFFFAOYSA-N 0 0 312.413 3.152 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N(C)CC1(CO)CC1 ZINC000189168512 524219305 /nfs/dbraw/zinc/21/93/05/524219305.db2.gz JJGRBACHRYGHFK-UHFFFAOYSA-N 0 0 318.442 3.000 10 10 DGCERN Cc1nc(C[C@H]2CCC[N@H+](Cc3cccc(Cl)c3[O-])C2)no1 ZINC000180000069 526923025 /nfs/dbraw/zinc/92/30/25/526923025.db2.gz IODOEWZGAGGKAW-GFCCVEGCSA-N 0 0 321.808 3.192 10 10 DGCERN Cn1c(-c2ccccc2)cnc1SC[C@@H](O)C(F)(F)F ZINC000157994099 527017151 /nfs/dbraw/zinc/01/71/51/527017151.db2.gz KPWYQYOQBACHPV-LLVKDONJSA-N 0 0 302.321 3.102 10 10 DGCERN COC(=O)/C(C)=C\CSc1ncc(-c2ccccc2)n1C ZINC000742206123 574985135 /nfs/dbraw/zinc/98/51/35/574985135.db2.gz AOWSQFWFWIRBLI-XFXZXTDPSA-N 0 0 302.399 3.299 10 10 DGCERN C[C@H](NC(=O)N(Cc1ccco1)Cc1ccccc1O)C1CC1 ZINC000726083268 576006439 /nfs/dbraw/zinc/00/64/39/576006439.db2.gz GEKWYQOWIYZTMV-ZDUSSCGKSA-N 0 0 314.385 3.496 10 10 DGCERN Cc1ccccc1-c1nc(CN(C)c2ccc3c(c2)OCO3)no1 ZINC000121317680 619054768 /nfs/dbraw/zinc/05/47/68/619054768.db2.gz CNOFCZQBFGRETI-UHFFFAOYSA-N 0 0 323.352 3.410 10 10 DGCERN O=C(NCCCSc1nccs1)NCCC1=CCCC1 ZINC000151582829 620464997 /nfs/dbraw/zinc/46/49/97/620464997.db2.gz IYIGZUKNRCESMT-UHFFFAOYSA-N 0 0 311.476 3.425 10 10 DGCERN CCOc1cc(C(=O)NCc2cccc(OC)c2O)ccc1C ZINC000113423324 620909829 /nfs/dbraw/zinc/90/98/29/620909829.db2.gz XCVABJUCTZQZHU-UHFFFAOYSA-N 0 0 315.369 3.038 10 10 DGCERN COC[C@H](C)C(=O)NCc1ccc(N(C)C2CCCCC2)cc1 ZINC000103432544 621367842 /nfs/dbraw/zinc/36/78/42/621367842.db2.gz ICDHIWOLXYPPKB-HNNXBMFYSA-N 0 0 318.461 3.354 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)N[C@H](C)c2ccc(C)o2)c1 ZINC000103511262 621698280 /nfs/dbraw/zinc/69/82/80/621698280.db2.gz FKUAAHTYMZRMDE-VXGBXAGGSA-N 0 0 318.373 3.424 10 10 DGCERN CC[C@@H](NC(=O)NCc1ccc(N(C)C)cc1)c1nccs1 ZINC000121187272 622157656 /nfs/dbraw/zinc/15/76/56/622157656.db2.gz ADMAOPQQICLZIH-CQSZACIVSA-N 0 0 318.446 3.160 10 10 DGCERN COc1ccc(N(C)CC(=O)Nc2cccc(C)c2)cc1F ZINC000121833649 622184635 /nfs/dbraw/zinc/18/46/35/622184635.db2.gz ADWMTPXYQTWPSK-UHFFFAOYSA-N 0 0 302.349 3.218 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)OCC(=O)C1CC1 ZINC000109371574 632182036 /nfs/dbraw/zinc/18/20/36/632182036.db2.gz ZUSFXGJIFUWVDR-UHFFFAOYSA-N 0 0 303.383 3.292 10 10 DGCERN [O-]c1c(C[NH2+][C@H]2CCN(Cc3ccccc3)C2)ccc(F)c1F ZINC000700783778 660634882 /nfs/dbraw/zinc/63/48/82/660634882.db2.gz XAWIERSELLWGTL-HNNXBMFYSA-N 0 0 318.367 3.035 10 10 DGCERN C[C@@H](C[NH2+]Cc1cccc(Br)c1[O-])c1ccccn1 ZINC000709612198 660929800 /nfs/dbraw/zinc/92/98/00/660929800.db2.gz WDDSHABDNALCGG-NSHDSACASA-N 0 0 321.218 3.443 10 10 DGCERN COc1ccc(N2CCN(C(=O)/C=C\C(C)(C)C)CC2)cc1F ZINC000254944096 655547367 /nfs/dbraw/zinc/54/73/67/655547367.db2.gz CAKLTBONDVBPEU-FPLPWBNLSA-N 0 0 320.408 3.085 10 10 DGCERN CC1(CNC(=O)NCc2ccc(N3CCCC3)cc2)CCC1 ZINC000176648235 655761229 /nfs/dbraw/zinc/76/12/29/655761229.db2.gz SRFYHGANEDLSGZ-UHFFFAOYSA-N 0 0 301.434 3.276 10 10 DGCERN Cc1cc(O)ccc1NS(=O)(=O)/C=C\c1ccc(F)cc1 ZINC000255914185 655966098 /nfs/dbraw/zinc/96/60/98/655966098.db2.gz SWUNVOZBIFAKDB-HJWRWDBZSA-N 0 0 307.346 3.252 10 10 DGCERN [O-]c1c(Br)cc(Cl)cc1C[NH2+][C@@H]1CC12CC2 ZINC000715296840 661210525 /nfs/dbraw/zinc/21/05/25/661210525.db2.gz WMLWHRRSZJOOCC-SNVBAGLBSA-N 0 0 302.599 3.450 10 10 DGCERN [O-]c1c(F)cc(Br)cc1C[NH2+][C@@H]1C[C@H]2C[C@H]2C1 ZINC000715768428 661214546 /nfs/dbraw/zinc/21/45/46/661214546.db2.gz DACOHVUUMBYJSA-AKZRSSKFSA-N 0 0 300.171 3.182 10 10 DGCERN CS[C@H]1CC[C@@H]1[NH2+]Cc1cccc(Br)c1[O-] ZINC000309900540 656098907 /nfs/dbraw/zinc/09/89/07/656098907.db2.gz HLJIZCHEVKWTRN-QWRGUYRKSA-N 0 0 302.237 3.138 10 10 DGCERN Cc1n[nH]c(C[NH2+]Cc2cc(Cl)cc(Cl)c2[O-])c1C ZINC000716460201 661223885 /nfs/dbraw/zinc/22/38/85/661223885.db2.gz SHROLABYIDMTRT-UHFFFAOYSA-N 0 0 300.189 3.329 10 10 DGCERN COc1c(CN(C)c2ccc(OC(C)C)cc2)c(C)nn1C ZINC000192036997 656174802 /nfs/dbraw/zinc/17/48/02/656174802.db2.gz HOMZNEMMZCVZIM-UHFFFAOYSA-N 0 0 303.406 3.161 10 10 DGCERN CCCCOC[C@H](O)CSc1ncc(-c2ccccc2)n1C ZINC000193361512 656189533 /nfs/dbraw/zinc/18/95/33/656189533.db2.gz ZRLKDDAHJQKCBU-HNNXBMFYSA-N 0 0 320.458 3.357 10 10 DGCERN CC(=O)c1cc(Cl)cc(CN2CCO[C@H]3CCCC[C@H]32)c1O ZINC000249892139 657437531 /nfs/dbraw/zinc/43/75/31/657437531.db2.gz UADBKVNAUDJEMW-CVEARBPZSA-N 0 0 323.820 3.392 10 10 DGCERN Cc1cc(C(=O)NC2(CO)CC2)c(C)n1-c1cccc(Cl)c1 ZINC000160317513 657479139 /nfs/dbraw/zinc/47/91/39/657479139.db2.gz FHPOAXQLRZYDID-UHFFFAOYSA-N 0 0 318.804 3.002 10 10 DGCERN CO[C@@H](C)c1nc(C)c(C(=O)N(C)Cc2ccccc2O)s1 ZINC000175239644 659917865 /nfs/dbraw/zinc/91/78/65/659917865.db2.gz SWYFZBQGKUQHLI-NSHDSACASA-N 0 0 320.414 3.137 10 10 DGCERN COc1ccc(O)c([C@@H]2Nc3ccccc3C(=O)N2C2CC2)c1 ZINC000069055658 659973609 /nfs/dbraw/zinc/97/36/09/659973609.db2.gz PEMGZIQUWCBADY-QGZVFWFLSA-N 0 0 310.353 3.130 10 10 DGCERN Cc1ccc2ncnc(N[C@@H](C)Cc3ccc(O)c(O)c3)c2c1 ZINC000183599269 660125377 /nfs/dbraw/zinc/12/53/77/660125377.db2.gz WDADHGQLPCGSRU-LBPRGKRZSA-N 0 0 309.369 3.393 10 10 DGCERN COc1ccc(OC)c(C2=C/C(=C\c3cccnc3)C(=O)O2)c1 ZINC000083312551 662194717 /nfs/dbraw/zinc/19/47/17/662194717.db2.gz YKYXFQMVPKJXAI-MDWZMJQESA-N 0 0 309.321 3.080 10 10 DGCERN COc1ccc(N2CCN(C(=O)/C=C/C(C)(C)C)CC2)cc1F ZINC000084815494 662203906 /nfs/dbraw/zinc/20/39/06/662203906.db2.gz CAKLTBONDVBPEU-BQYQJAHWSA-N 0 0 320.408 3.085 10 10 DGCERN CN(C)c1ccc(CN(C)C(=O)c2scnc2C2CC2)cc1 ZINC000089602430 662245595 /nfs/dbraw/zinc/24/55/95/662245595.db2.gz PDDXOKONCPTQBY-UHFFFAOYSA-N 0 0 315.442 3.359 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)c2scnc2C2CC2)c1 ZINC000089817265 662248463 /nfs/dbraw/zinc/24/84/63/662248463.db2.gz DNCJDALVCIDHBG-SECBINFHSA-N 0 0 318.398 3.226 10 10 DGCERN C[C@@H]([NH2+]Cc1cccc(Br)c1[O-])[C@@H]1CCCCO1 ZINC000393685546 685219230 /nfs/dbraw/zinc/21/92/30/685219230.db2.gz VYGZASINIYNAJU-MFKMUULPSA-N 0 0 314.223 3.202 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[N@H+]1C[C@H]2CCC[C@@H](C1)C2O ZINC000093479786 1198696740 /nfs/dbraw/zinc/69/67/40/1198696740.db2.gz FVLQKPAKYYLUFX-XFLKPENQSA-N 0 0 316.228 3.292 10 10 DGCERN CC(=O)CCC(C)(C)C(=O)NCc1ccc(N(C)C)cc1C ZINC000160079603 1202611735 /nfs/dbraw/zinc/61/17/35/1202611735.db2.gz QFNOWDRLMQCZIO-UHFFFAOYSA-N 0 0 304.434 3.073 10 10 DGCERN CN(C(=O)/C=C\c1cncc(O)c1)c1ccc(F)c(Cl)c1 ZINC000588409850 1082167647 /nfs/dbraw/zinc/16/76/47/1082167647.db2.gz AZVGMRYYXPAHMC-DJWKRKHSSA-N 0 0 306.724 3.256 10 10 DGCERN CC(C)Oc1ccc(N(C)C(=O)/C=C\c2cncc(O)c2)cc1 ZINC000588591780 1082827298 /nfs/dbraw/zinc/82/72/98/1082827298.db2.gz CWZHFBHUHCYAEW-WTKPLQERSA-N 0 0 312.369 3.251 10 10 DGCERN CCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccc(N(C)C)cc1 ZINC000167772439 432066545 /nfs/dbraw/zinc/06/65/45/432066545.db2.gz CTVDATPNZADUOP-XJKSGUPXSA-N 0 0 313.449 3.092 10 10 DGCERN C[C@H]([NH2+][C@H](CN(C)C)c1ccccc1)c1ccc(F)cc1[O-] ZINC000170788913 432081854 /nfs/dbraw/zinc/08/18/54/432081854.db2.gz VVBLAEKWJILUHQ-SUMWQHHRSA-N 0 0 302.393 3.485 10 10 DGCERN COc1cccc(CN(C)Cc2nc3c(s2)CCCC3)c1O ZINC000093336079 193232757 /nfs/dbraw/zinc/23/27/57/193232757.db2.gz HLFRHTIPQRRROT-UHFFFAOYSA-N 0 0 318.442 3.368 10 10 DGCERN COc1cccc([C@H]2CN(Cc3cc(F)ccc3O)CCO2)c1 ZINC000180072329 228355151 /nfs/dbraw/zinc/35/51/51/228355151.db2.gz OMPUVMUVICFVIS-GOSISDBHSA-N 0 0 317.360 3.113 10 10 DGCERN [O-]c1ccc(Cl)c(F)c1C[NH+]1CCC(Cn2cccn2)CC1 ZINC000191341573 432252247 /nfs/dbraw/zinc/25/22/47/432252247.db2.gz VOBRORFDGRLISL-UHFFFAOYSA-N 0 0 323.799 3.293 10 10 DGCERN CCOc1ccc(O)c(CN2CCO[C@@H](c3ccc(C)o3)C2)c1 ZINC000093865052 431919047 /nfs/dbraw/zinc/91/90/47/431919047.db2.gz LLORYWWBZQGODY-GOSISDBHSA-N 0 0 317.385 3.266 10 10 DGCERN CC[C@H](C)[C@H](NC(=O)c1ccccc1C(=O)N=N)C(=O)C=NN ZINC000575244140 435006707 /nfs/dbraw/zinc/00/67/07/435006707.db2.gz UIKXJFWUZGAGQF-NXFWTTAFSA-N 0 0 317.349 3.433 10 10 DGCERN COc1cc(F)ccc1N1c2ccc(N)cc2OC(C)(C)C1=O ZINC000584655054 337377847 /nfs/dbraw/zinc/37/78/47/337377847.db2.gz IFGHCSMWARSBMT-UHFFFAOYSA-N 0 0 316.332 3.252 10 10 DGCERN CC(C)Oc1ccc(N(C)Cc2nnc(C3CC3)n2C)cc1 ZINC000191583328 519780343 /nfs/dbraw/zinc/78/03/43/519780343.db2.gz XTTLQKDDHPUABW-UHFFFAOYSA-N 0 0 300.406 3.116 10 10 DGCERN O=C(Cc1cccc(O)c1)NCc1ccc(N2CCCCC2)cc1 ZINC000725891414 575953362 /nfs/dbraw/zinc/95/33/62/575953362.db2.gz CDPSNMPDMJBVDN-UHFFFAOYSA-N 0 0 324.424 3.241 10 10 DGCERN C[C@@H]1CC[C@@H](C)N(C(=O)NCCCSc2nccs2)C1 ZINC000154577508 620688206 /nfs/dbraw/zinc/68/82/06/620688206.db2.gz MZQJIESXCOELPU-VXGBXAGGSA-N 0 0 313.492 3.455 10 10 DGCERN CCC1(COC(=O)c2cc(C)n(-c3ccccn3)c2C)COC1 ZINC000154684345 620703483 /nfs/dbraw/zinc/70/34/83/620703483.db2.gz WYRZZEZFIHXCND-UHFFFAOYSA-N 0 0 314.385 3.073 10 10 DGCERN CN(C)c1ccc(CNC(=O)c2coc(Br)c2)cc1 ZINC000030523602 620482580 /nfs/dbraw/zinc/48/25/80/620482580.db2.gz UDIVLRNUDOYVRO-UHFFFAOYSA-N 0 0 323.190 3.038 10 10 DGCERN O=C1NC(=S)S/C1=C/c1ccc(Br)c(F)c1 ZINC000121696817 622173992 /nfs/dbraw/zinc/17/39/92/622173992.db2.gz RUDBYMYXYGKSNB-XBXARRHUSA-N 0 0 318.192 3.077 10 10 DGCERN CCc1cc(C(=O)NCc2cc(OC)ccc2O)oc1CC ZINC000125926445 623606352 /nfs/dbraw/zinc/60/63/52/623606352.db2.gz ZUFCZDCKODIMBF-UHFFFAOYSA-N 0 0 303.358 3.049 10 10 DGCERN CSCCCCNC(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000127220930 624316752 /nfs/dbraw/zinc/31/67/52/624316752.db2.gz ZTPQFCFZUOPUJV-UHFFFAOYSA-N 0 0 319.474 3.005 10 10 DGCERN O=C1NC(=S)S/C1=C/c1ccc(-c2ccncc2)cc1F ZINC000129688023 625741040 /nfs/dbraw/zinc/74/10/40/625741040.db2.gz VTTCWHLMXIMRPV-MDWZMJQESA-N 0 0 316.382 3.377 10 10 DGCERN C[C@H]1CCN(C(=O)c2cccc(O)c2O)[C@@H]1c1cccc(F)c1 ZINC000185784994 660242144 /nfs/dbraw/zinc/24/21/44/660242144.db2.gz CAAUELNAGVXHRO-ZBEGNZNMSA-N 0 0 315.344 3.460 10 10 DGCERN COc1cccc(CNC(=O)C/C=C\c2cccc(F)c2)c1O ZINC000255908922 655965510 /nfs/dbraw/zinc/96/55/10/655965510.db2.gz KRKRBFULWQPAKP-UTCJRWHESA-N 0 0 315.344 3.260 10 10 DGCERN CCCN(Cc1nnc(C2CCC2)n1C)Cc1ccccc1O ZINC000181403717 656098852 /nfs/dbraw/zinc/09/88/52/656098852.db2.gz ZQFLJLCHFZCFOK-UHFFFAOYSA-N 0 0 314.433 3.200 10 10 DGCERN Cc1nn(C)c(C)c1C[C@@H](C)[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000185559135 656127144 /nfs/dbraw/zinc/12/71/44/656127144.db2.gz JOTMTHLCKODSCR-MNOVXSKESA-N 0 0 305.397 3.163 10 10 DGCERN COc1cccc(CNC(=O)c2[nH]c3ccc(C)cc3c2C)c1O ZINC000155411325 658827455 /nfs/dbraw/zinc/82/74/55/658827455.db2.gz SWPDWAWMKCQPDB-UHFFFAOYSA-N 0 0 324.380 3.429 10 10 DGCERN CCc1noc(C)c1NC(=O)N[C@@H](C)c1cc(OC)ccc1O ZINC000155637104 658836135 /nfs/dbraw/zinc/83/61/35/658836135.db2.gz ZFVBOGFFTBVGSR-VIFPVBQESA-N 0 0 319.361 3.142 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)N2CCS[C@H](C)C2)cc1 ZINC000171742224 659296665 /nfs/dbraw/zinc/29/66/65/659296665.db2.gz MQARIDAJHBWTBG-CQSZACIVSA-N 0 0 321.490 3.180 10 10 DGCERN C[C@@H]1CC[C@H](C)CN1C(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000173291381 659377818 /nfs/dbraw/zinc/37/78/18/659377818.db2.gz NZUDCZYZBHJJPG-JKSUJKDBSA-N 0 0 313.445 3.393 10 10 DGCERN COc1ccc(O)c([C@H](C)NCc2nc(C3CCCC3)no2)c1 ZINC000182472052 660055755 /nfs/dbraw/zinc/05/57/55/660055755.db2.gz KXOMDNIBVGWVFX-NSHDSACASA-N 0 0 317.389 3.292 10 10 DGCERN CS(=O)(=O)c1ccccc1Nc1ccc2c(c1)CCCN2 ZINC000071215008 660108951 /nfs/dbraw/zinc/10/89/51/660108951.db2.gz UTWQYKSQJDMKJH-UHFFFAOYSA-N 0 0 302.399 3.192 10 10 DGCERN COc1ccc(N(C)Cc2ccc(C#N)c(F)c2)c(OC)c1 ZINC000192126424 662088698 /nfs/dbraw/zinc/08/86/98/662088698.db2.gz VUAJKLSKSUWSCT-UHFFFAOYSA-N 0 0 300.333 3.351 10 10 DGCERN CC1(C)C[C@@H](NC(=O)c2cccc(O)c2O)c2ccccc2O1 ZINC000193134072 662123505 /nfs/dbraw/zinc/12/35/05/662123505.db2.gz NMICAQCPIUOEKT-CYBMUJFWSA-N 0 0 313.353 3.130 10 10 DGCERN Cc1ccc(O)c([C@@H](C)NCc2nn(C)cc2Br)c1 ZINC000393355370 685216355 /nfs/dbraw/zinc/21/63/55/685216355.db2.gz OUYUHVHFGCWABP-SNVBAGLBSA-N 0 0 324.222 3.047 10 10 DGCERN CC(=O)CCC(C)(C)C(=O)NCc1ccc2c(c1)CCCN2C ZINC000131667449 1201157956 /nfs/dbraw/zinc/15/79/56/1201157956.db2.gz BKHYJXLEWUZXAE-UHFFFAOYSA-N 0 0 316.445 3.081 10 10 DGCERN C[C@@H]1COCCN1CCSc1ncc(C(C)(C)C)s1 ZINC000188325136 1203110803 /nfs/dbraw/zinc/11/08/03/1203110803.db2.gz OVUNVZBPVXCIFL-LLVKDONJSA-N 0 0 300.493 3.253 10 10 DGCERN COc1ccc(O)c(CNC(=O)/C(C)=C\c2ccc(C)cc2)c1 ZINC000588401411 1082143248 /nfs/dbraw/zinc/14/32/48/1082143248.db2.gz MBKBYAWHWBYEMG-UVTDQMKNSA-N 0 0 311.381 3.429 10 10 DGCERN O=C1/C(=C\c2cocn2)SC(=S)N1c1ccc(F)cc1 ZINC000588578732 1082729580 /nfs/dbraw/zinc/72/95/80/1082729580.db2.gz GESLKDZPGFIENQ-VZUCSPMQSA-N 0 0 306.343 3.220 10 10 DGCERN COc1ccc(/C(C)=C/C(=O)N(C)Cc2ccccc2O)cc1 ZINC000175239424 1093555068 /nfs/dbraw/zinc/55/50/68/1093555068.db2.gz QWBUXPRJPTUKIF-WYMLVPIESA-N 0 0 311.381 3.463 10 10 DGCERN Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)c(O)c1O ZINC000179409587 432057034 /nfs/dbraw/zinc/05/70/34/432057034.db2.gz HOGYCNUBOLDBSV-NXEZZACHSA-N 0 0 317.307 3.257 10 10 DGCERN CCO[C@@H]1C[C@H](N(C)C(=O)Cc2ccc(N)cc2)C12CCCC2 ZINC000236883050 202050738 /nfs/dbraw/zinc/05/07/38/202050738.db2.gz VHQYVVXOFMCHIB-DLBZAZTESA-N 0 0 316.445 3.008 10 10 DGCERN Cc1ccc(C(=O)N2CCC[C@]3(CC=CCC3)C2)c(O)c1O ZINC000179499621 432060333 /nfs/dbraw/zinc/06/03/33/432060333.db2.gz DMKGXKREZTZOCN-GOSISDBHSA-N 0 0 301.386 3.369 10 10 DGCERN CCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccc(N(C)C)cc1 ZINC000167772554 432066992 /nfs/dbraw/zinc/06/69/92/432066992.db2.gz CTVDATPNZADUOP-CJNGLKHVSA-N 0 0 313.449 3.092 10 10 DGCERN NC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1)N2 ZINC000013636722 181871441 /nfs/dbraw/zinc/87/14/41/181871441.db2.gz BREQWFTZQOFGJT-MPGHIAIKSA-N 0 0 306.365 3.318 10 10 DGCERN COc1cc(Cl)c([C@@H](O)COc2ccc(N)cc2)cc1OC ZINC000040352075 183056136 /nfs/dbraw/zinc/05/61/36/183056136.db2.gz IRGPYOHXPALLHJ-AWEZNQCLSA-N 0 0 323.776 3.052 10 10 DGCERN COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CS2 ZINC000040556674 183102151 /nfs/dbraw/zinc/10/21/51/183102151.db2.gz XYPFLFRBRGMQGR-OAHLLOKOSA-N 0 0 320.366 3.341 10 10 DGCERN Oc1c(Cl)cccc1CNc1cccc2c1OCC[C@@H]2O ZINC000185578530 228394343 /nfs/dbraw/zinc/39/43/43/228394343.db2.gz PGMPBCUYJXBXIL-AWEZNQCLSA-N 0 0 305.761 3.474 10 10 DGCERN CC[C@@H](N[C@H]1CCCn2nc(C)nc21)c1ccc(N(C)C)cc1 ZINC000090225408 276534742 /nfs/dbraw/zinc/53/47/42/276534742.db2.gz OTIWEBPHXBHVHU-SJORKVTESA-N 0 0 313.449 3.228 10 10 DGCERN O=C1c2ccccc2C(=O)C1(Br)Cc1ccccc1 ZINC000000160457 431136588 /nfs/dbraw/zinc/13/65/88/431136588.db2.gz BQVFRYBMHFZBCL-UHFFFAOYSA-N 0 0 315.166 3.442 10 10 DGCERN O=C1NC(=S)SC1=Cc1cc(Br)cs1 ZINC000002536780 280277062 /nfs/dbraw/zinc/27/70/62/280277062.db2.gz GNMIZFDTQTZKRL-KXFIGUGUSA-N 0 0 306.231 3.411 10 10 DGCERN CCOc1cccc(C[N@@H+]2CCC[C@H](n3cc(C)cn3)C2)c1O ZINC000123022334 431852632 /nfs/dbraw/zinc/85/26/32/431852632.db2.gz MTZQSSASUXPRJK-INIZCTEOSA-N 0 0 315.417 3.133 10 10 DGCERN CCOc1ccc(O)c(CN2CCO[C@@H](c3cccs3)C2)c1 ZINC000092594700 431910675 /nfs/dbraw/zinc/91/06/75/431910675.db2.gz OHSFZPJHZKTXKA-MRXNPFEDSA-N 0 0 319.426 3.426 10 10 DGCERN Oc1ccc(Cl)cc1CN1CCO[C@@H](c2nccs2)C1 ZINC000092831537 431912486 /nfs/dbraw/zinc/91/24/86/431912486.db2.gz MVKKCMPQGOVIDU-CYBMUJFWSA-N 0 0 310.806 3.076 10 10 DGCERN Cc1cc(O)c(CN2CCO[C@@H](c3nccs3)C2)cc1C ZINC000152230602 432315085 /nfs/dbraw/zinc/31/50/85/432315085.db2.gz LATVHSYINPNLDD-OAHLLOKOSA-N 0 0 304.415 3.039 10 10 DGCERN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1[NH2+]Cc1cccc(Br)c1[O-] ZINC000527804332 435015555 /nfs/dbraw/zinc/01/55/55/435015555.db2.gz OMIAIDHWCNXVGA-COMAGPEQSA-N 0 0 314.223 3.056 10 10 DGCERN O=C1N=C(C2=S=CC=C2)SC1c1ccc([N+](=O)[O-])cc1 ZINC000584637252 337379460 /nfs/dbraw/zinc/37/94/60/337379460.db2.gz QJZIJASMAOADKF-UHFFFAOYSA-N 0 0 304.352 3.050 10 10 DGCERN CCC1CCC(NC(=O)NCc2cccc(OC)c2O)CC1 ZINC000174143080 519855172 /nfs/dbraw/zinc/85/51/72/519855172.db2.gz DZKXODLRZJVWCQ-UHFFFAOYSA-N 0 0 306.406 3.169 10 10 DGCERN Cc1cc(C(=O)NCc2noc(C)n2)c(C)n1-c1ccccc1C ZINC000124493848 524112787 /nfs/dbraw/zinc/11/27/87/524112787.db2.gz BCHDHJVHECCZOU-UHFFFAOYSA-N 0 0 324.384 3.024 10 10 DGCERN COc1ccc(O)c([C@H](C)NCc2noc3c2CCCC3)c1 ZINC000182412746 524772275 /nfs/dbraw/zinc/77/22/75/524772275.db2.gz OLLNYJSAVSSUFS-NSHDSACASA-N 0 0 302.374 3.118 10 10 DGCERN COc1ccc2c(c1)CCN2Cc1cn(C)nc1-c1ccncc1 ZINC000127705327 525531050 /nfs/dbraw/zinc/53/10/50/525531050.db2.gz SBOPGPMKPDSIBM-UHFFFAOYSA-N 0 0 320.396 3.053 10 10 DGCERN CN(C)c1ccc(CN(c2ccc([N+](=O)[O-])nc2)C2CC2)cc1 ZINC000735487215 574703601 /nfs/dbraw/zinc/70/36/01/574703601.db2.gz SKLWGQXRUFDZJW-UHFFFAOYSA-N 0 0 312.373 3.225 10 10 DGCERN Fc1cccc(NNC(=S)Nc2ccc3c(c2)OCO3)c1F ZINC000743004470 575028696 /nfs/dbraw/zinc/02/86/96/575028696.db2.gz KFQXZULGLMJISY-UHFFFAOYSA-N 0 0 323.324 3.007 10 10 DGCERN CN(CC(=O)NC(C)(C)C)Cc1ccc(N2CCCCC2)cc1 ZINC000015571555 618724758 /nfs/dbraw/zinc/72/47/58/618724758.db2.gz UNYUZAGUUVPTAX-UHFFFAOYSA-N 0 0 317.477 3.023 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)c2cccc(OC)c2F)c1 ZINC000153919126 620622926 /nfs/dbraw/zinc/62/29/26/620622926.db2.gz VJRROKWRIGOSBE-SNVBAGLBSA-N 0 0 319.332 3.040 10 10 DGCERN COc1ccc(O)c(CNC(=O)CSc2ccccc2C)c1 ZINC000114541816 621009105 /nfs/dbraw/zinc/00/91/05/621009105.db2.gz HHGBPAIUCAUWHD-UHFFFAOYSA-N 0 0 317.410 3.118 10 10 DGCERN CC(=O)c1cc(Cl)cc(CN2CCO[C@@H]3CCCC[C@@H]32)c1O ZINC000120824869 622024629 /nfs/dbraw/zinc/02/46/29/622024629.db2.gz UADBKVNAUDJEMW-JKSUJKDBSA-N 0 0 323.820 3.392 10 10 DGCERN CN(Cc1ccccc1O)C(=O)/C=C/c1ccnc(Cl)c1 ZINC000125214743 623394324 /nfs/dbraw/zinc/39/43/24/623394324.db2.gz QEISNCHYDVVQFA-VOTSOKGWSA-N 0 0 302.761 3.112 10 10 DGCERN CCc1cc(C)c(C(=O)N(C)Cc2ccc(N(C)C)cc2)o1 ZINC000132346116 626714584 /nfs/dbraw/zinc/71/45/84/626714584.db2.gz POVSISJLRCLMHV-UHFFFAOYSA-N 0 0 300.402 3.489 10 10 DGCERN CCCOCCOC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000107415419 631621514 /nfs/dbraw/zinc/62/15/14/631621514.db2.gz DFBPXAOIRSWZAJ-UHFFFAOYSA-N 0 0 302.374 3.073 10 10 DGCERN C[C@H]1C[C@H]1NC(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000108583942 631906950 /nfs/dbraw/zinc/90/69/50/631906950.db2.gz KUBKORRUZKVOCE-WMLDXEAASA-N 0 0 301.434 3.131 10 10 DGCERN CC[C@@H]([NH2+][C@@H](C)Cc1c(C)nn(C)c1C)c1ccccc1O ZINC000185213091 660208194 /nfs/dbraw/zinc/20/81/94/660208194.db2.gz NHFCRJVPEQFCPN-YVEFUNNKSA-N 0 0 301.434 3.414 10 10 DGCERN C[C@@H](NCc1c(O)cccc1Br)c1cscn1 ZINC000706804726 660873404 /nfs/dbraw/zinc/87/34/04/660873404.db2.gz NZEKRPPALLDRLR-MRVPVSSYSA-N 0 0 313.220 3.462 10 10 DGCERN CCOC[C@H](C)[NH2+]Cc1cc(Cl)cc(Br)c1[O-] ZINC000708098297 660918103 /nfs/dbraw/zinc/91/81/03/660918103.db2.gz HFGIUPSGLGWXEN-QMMMGPOBSA-N 0 0 322.630 3.323 10 10 DGCERN CN(C)c1ccc(CNC(=O)NC/C=C\c2ccccc2)cc1 ZINC000255644201 655885789 /nfs/dbraw/zinc/88/57/89/655885789.db2.gz XAGUGDJIOMGIQW-TWGQIWQCSA-N 0 0 309.413 3.265 10 10 DGCERN [O-]c1c(C[NH2+]C[C@@H]2CCN2Cc2ccccc2)ccc(F)c1F ZINC000716300544 661221532 /nfs/dbraw/zinc/22/15/32/661221532.db2.gz WGWTZHWFOJTSTI-HNNXBMFYSA-N 0 0 318.367 3.035 10 10 DGCERN C[C@H]1[C@@H]([NH2+]Cc2cccc(F)c2[O-])CCN1Cc1ccccc1 ZINC000309911668 656125667 /nfs/dbraw/zinc/12/56/67/656125667.db2.gz SDFTUSDCOLVHOI-KSSFIOAISA-N 0 0 314.404 3.284 10 10 DGCERN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1cccc2ncccc21 ZINC000186435926 656131562 /nfs/dbraw/zinc/13/15/62/656131562.db2.gz ZZEYPYXDCGBFQW-GFCCVEGCSA-N 0 0 322.364 3.007 10 10 DGCERN Cc1c(C(=O)N(Cc2ccco2)Cc2ccccc2O)ccn1C ZINC000192525711 656179370 /nfs/dbraw/zinc/17/93/70/656179370.db2.gz NOTRQFMCYCNXPG-UHFFFAOYSA-N 0 0 324.380 3.475 10 10 DGCERN CCCCOC[C@H](O)CN(c1ccc(OC)c(F)c1)C(C)C ZINC000195186870 656210284 /nfs/dbraw/zinc/21/02/84/656210284.db2.gz LHCHCWMJVYANCP-OAHLLOKOSA-N 0 0 313.413 3.227 10 10 DGCERN CO[C@@H]1C[N@H+](Cc2cccc(Br)c2[O-])CC[C@H]1C ZINC000249222235 657393530 /nfs/dbraw/zinc/39/35/30/657393530.db2.gz UMWGNGTUAXSBMV-ZWNOBZJWSA-N 0 0 314.223 3.012 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)c2ccc(C)nc2C)cc1 ZINC000055446530 658929695 /nfs/dbraw/zinc/92/96/95/658929695.db2.gz VCXBXNWMLLQNGQ-UHFFFAOYSA-N 0 0 311.429 3.475 10 10 DGCERN Cc1ccc(C)n1-c1ccc(C(=O)N(C)C[C@@H]2CCCO2)cc1 ZINC000170691894 659226629 /nfs/dbraw/zinc/22/66/29/659226629.db2.gz OGANCBGJBNSGTB-SFHVURJKSA-N 0 0 312.413 3.345 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)N2CCS[C@@H](C)C2)cc1 ZINC000171742226 659296619 /nfs/dbraw/zinc/29/66/19/659296619.db2.gz MQARIDAJHBWTBG-AWEZNQCLSA-N 0 0 321.490 3.180 10 10 DGCERN Cc1cnc([C@H](C)NCc2cc(Br)ccc2O)o1 ZINC000231532325 659391546 /nfs/dbraw/zinc/39/15/46/659391546.db2.gz GBMGOUBRRDHKOE-VIFPVBQESA-N 0 0 311.179 3.302 10 10 DGCERN COCc1ccsc1C(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000179880737 659945361 /nfs/dbraw/zinc/94/53/61/659945361.db2.gz XTUBWGBKANDIGL-UHFFFAOYSA-N 0 0 318.442 3.233 10 10 DGCERN COCc1ccsc1C(=O)N[C@H](C)c1cc(OC)ccc1O ZINC000182507568 660058577 /nfs/dbraw/zinc/05/85/77/660058577.db2.gz DOAQZFFKFJAEDA-SNVBAGLBSA-N 0 0 321.398 3.100 10 10 DGCERN CN(Cc1ccccc1O)C(=O)c1ccc2c(c1O)CCCC2 ZINC000183219901 660104979 /nfs/dbraw/zinc/10/49/79/660104979.db2.gz RHLMUODCJQZCSN-UHFFFAOYSA-N 0 0 311.381 3.249 10 10 DGCERN COc1ccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)c(O)c1 ZINC000046836228 661870404 /nfs/dbraw/zinc/87/04/04/661870404.db2.gz ZZKULFUGOYVLOE-KRWDZBQOSA-N 0 0 310.353 3.130 10 10 DGCERN CCCN(Cc1ccccc1O)C(=O)NC[C@H]1CCC(C)(C)O1 ZINC000188183524 661920072 /nfs/dbraw/zinc/92/00/72/661920072.db2.gz USDIFZRRVGHQQQ-OAHLLOKOSA-N 0 0 320.433 3.271 10 10 DGCERN Cc1csc2c1ncnc2NCCc1ccc(O)c(O)c1 ZINC000189985175 662000795 /nfs/dbraw/zinc/00/07/95/662000795.db2.gz FPWSDZSWKCTXQS-UHFFFAOYSA-N 0 0 301.371 3.066 10 10 DGCERN CC[C@H](Nc1cc(-n2cnnn2)ccc1C)c1ccccc1O ZINC000192765788 662110493 /nfs/dbraw/zinc/11/04/93/662110493.db2.gz NJPHMJLUPZOZKD-HNNXBMFYSA-N 0 0 309.373 3.240 10 10 DGCERN CCO[C@H]1C[C@H]1COC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000193219098 662126606 /nfs/dbraw/zinc/12/66/06/662126606.db2.gz WSRAZOPMHQSUQZ-HOCLYGCPSA-N 0 0 314.385 3.071 10 10 DGCERN O=C(/C=C/c1cnc2ccccc2n1)N1CCc2ccc(F)cc21 ZINC000194900492 662175537 /nfs/dbraw/zinc/17/55/37/662175537.db2.gz VXLBAUFWZLNPMF-BQYQJAHWSA-N 0 0 319.339 3.371 10 10 DGCERN CO[C@]1(C[NH2+]Cc2cc(Cl)cc(Cl)c2[O-])CCSC1 ZINC000719303654 662273706 /nfs/dbraw/zinc/27/37/06/662273706.db2.gz SQGLDQZWPDJZAL-ZDUSSCGKSA-N 0 0 322.257 3.311 10 10 DGCERN [O-]c1c(Cl)cccc1C[NH2+]CCOC(F)(F)C(F)(F)F ZINC000720266906 662307696 /nfs/dbraw/zinc/30/76/96/662307696.db2.gz COTHLXOQNPLDER-UHFFFAOYSA-N 0 0 319.657 3.307 10 10 DGCERN Nc1ccc(NC(=O)NCCCCOCc2ccccc2)cc1 ZINC000390745829 685205139 /nfs/dbraw/zinc/20/51/39/685205139.db2.gz PZJBOGRCCUILAI-UHFFFAOYSA-N 0 0 313.401 3.387 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)NC[C@@H]1CCCC1=O ZINC000194124669 1201345028 /nfs/dbraw/zinc/34/50/28/1201345028.db2.gz CDNOFFLWEAFLIG-ZDUSSCGKSA-N 0 0 316.426 3.255 10 10 DGCERN Cc1cc(C)c2c(c1)CCN(C(=O)c1ccc(C)c(O)c1O)C2 ZINC000190767982 1203282742 /nfs/dbraw/zinc/28/27/42/1203282742.db2.gz GRQHJZWWMNBIQK-UHFFFAOYSA-N 0 0 311.381 3.222 10 10 DGCERN C[C@H](NC(=O)/C=C\c1ccc(O)c(O)c1)c1ccc(F)c(F)c1 ZINC000588403869 1082147513 /nfs/dbraw/zinc/14/75/13/1082147513.db2.gz YOZXQVPICFYMKZ-NXSJDDFASA-N 0 0 319.307 3.267 10 10 DGCERN CC(C)Oc1ccccc1NC(=O)Cc1ccc(O)c(O)c1 ZINC000244399960 1088917056 /nfs/dbraw/zinc/91/70/56/1088917056.db2.gz YJSSDKHLOMLURD-UHFFFAOYSA-N 0 0 301.342 3.066 10 10 DGCERN CCN(C)c1ccc([C@H](C)N[C@@H]2CCCn3nc(C)nc32)cc1 ZINC000090227352 185287613 /nfs/dbraw/zinc/28/76/13/185287613.db2.gz LLPRDZWJTARCBV-SUMWQHHRSA-N 0 0 313.449 3.228 10 10 DGCERN CN(C)c1ccc(CNCc2ncc(-c3ccccc3)cn2)cc1 ZINC000185876084 529782171 /nfs/dbraw/zinc/78/21/71/529782171.db2.gz FLUSGJCZBUBVTP-UHFFFAOYSA-N 0 0 318.424 3.499 10 10 DGCERN Cc1cc(C)nc(NC2=NC(=O)C(=Cc3ccccc3)S2)n1 ZINC000006189345 181318627 /nfs/dbraw/zinc/31/86/27/181318627.db2.gz QELBVQIPBPPWON-LCYFTJDESA-N 0 0 310.382 3.176 10 10 DGCERN CNC(=O)c1cccc2c1N[C@@H](c1cccnc1)[C@H]1CC=C[C@H]21 ZINC000014547551 181957795 /nfs/dbraw/zinc/95/77/95/181957795.db2.gz BQTHGZRZHNLOQC-ZQIUZPCESA-N 0 0 305.381 3.268 10 10 DGCERN O=C1/C(=C\c2ccc[nH]2)SC(=S)N1Nc1ccccc1 ZINC000027231123 182466295 /nfs/dbraw/zinc/46/62/95/182466295.db2.gz YWHCDVWFHSMUEU-FMIVXFBMSA-N 0 0 301.396 3.243 10 10 DGCERN COCC(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc21 ZINC000040870148 183145603 /nfs/dbraw/zinc/14/56/03/183145603.db2.gz XHMLXYFXDBNOPK-FQEVSTJZSA-N 0 0 321.376 3.397 10 10 DGCERN CCn1cc(Br)cc1C(=O)Nc1ccc(N)cc1 ZINC000063063544 184269081 /nfs/dbraw/zinc/26/90/81/184269081.db2.gz XQWNLABGFUZOLF-UHFFFAOYSA-N 0 0 308.179 3.105 10 10 DGCERN Nc1ccc(CS(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1 ZINC000034940547 400386527 /nfs/dbraw/zinc/38/65/27/400386527.db2.gz XYPDPOMVXSSMES-UHFFFAOYSA-N 0 0 314.769 3.003 10 10 DGCERN O=C(C[C@@H]1CCCc2ccccc21)NCc1ccc(O)c(O)c1 ZINC000178446041 228341512 /nfs/dbraw/zinc/34/15/12/228341512.db2.gz DIDKQRSLVREFGP-HNNXBMFYSA-N 0 0 311.381 3.224 10 10 DGCERN Oc1ccc(Cl)cc1CNc1cccc2c1OCC[C@@H]2O ZINC000184076794 228380802 /nfs/dbraw/zinc/38/08/02/228380802.db2.gz AUPRQSKYHDSNOG-HNNXBMFYSA-N 0 0 305.761 3.474 10 10 DGCERN Cc1cc(C(=O)NCc2noc(C)n2)c(C)n1-c1cccc(C)c1 ZINC000118647978 431610237 /nfs/dbraw/zinc/61/02/37/431610237.db2.gz BGNHZGSMRWGDSQ-UHFFFAOYSA-N 0 0 324.384 3.024 10 10 DGCERN Oc1ccccc1CN[C@@H](c1ncon1)c1ccc(Cl)cc1 ZINC000122658301 431840730 /nfs/dbraw/zinc/84/07/30/431840730.db2.gz UQPOONZMCREKIZ-OAHLLOKOSA-N 0 0 315.760 3.308 10 10 DGCERN CN(C)c1ccc(CN2CCO[C@H](c3cccc(O)c3)C2)cc1 ZINC000093457494 431916533 /nfs/dbraw/zinc/91/65/33/431916533.db2.gz WKVIXPKUMNBQBF-IBGZPJMESA-N 0 0 312.413 3.032 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)[C@H](C)c2cccnc2)cc1 ZINC000174046382 432316743 /nfs/dbraw/zinc/31/67/43/432316743.db2.gz ADZHROFCQIFXHH-OAHLLOKOSA-N 0 0 311.429 3.348 10 10 DGCERN Cc1cc(O)c(CN2CCc3c(nc(C(C)C)n3C)C2)cc1C ZINC000153020995 432377322 /nfs/dbraw/zinc/37/73/22/432377322.db2.gz BURNQASDUBBDIS-UHFFFAOYSA-N 0 0 313.445 3.424 10 10 DGCERN Nc1ccc(CC(=O)N[C@@H](c2nccs2)c2ccccc2)cc1 ZINC000153824719 432447348 /nfs/dbraw/zinc/44/73/48/432447348.db2.gz NAQTUVVAICGCJN-QGZVFWFLSA-N 0 0 323.421 3.174 10 10 DGCERN COc1cccc(CNC(=O)[C@H]2C[C@@H]2C2CCCCC2)c1O ZINC000175930421 432479011 /nfs/dbraw/zinc/47/90/11/432479011.db2.gz HQQVSIPPFSCIFS-CABCVRRESA-N 0 0 303.402 3.233 10 10 DGCERN C[C@H]([NH2+]C[C@@H]1CCCN1C)c1ccc(Cl)c(Cl)c1[O-] ZINC000185142586 432470568 /nfs/dbraw/zinc/47/05/68/432470568.db2.gz IEGQAVQZGAAXPF-UWVGGRQHSA-N 0 0 303.233 3.444 10 10 DGCERN CN(C)c1ccc(CNc2ccc3c(c2)CN(C)C(=O)N3)cc1 ZINC000187481636 432668078 /nfs/dbraw/zinc/66/80/78/432668078.db2.gz SGDOHAGKCZORCS-UHFFFAOYSA-N 0 0 310.401 3.342 10 10 DGCERN C[C@H](N[C@@H](C)c1cc(Cl)ccc1O)c1nnc2n1CCCC2 ZINC000185585149 533975720 /nfs/dbraw/zinc/97/57/20/533975720.db2.gz ILQHPGRIMHSUNH-QWRGUYRKSA-N 0 0 320.824 3.385 10 10 DGCERN COc1ccc(O)c(CNC(=O)[C@@H]2C[C@H]2C2CCCCC2)c1 ZINC000173580795 534200303 /nfs/dbraw/zinc/20/03/03/534200303.db2.gz CFYDADAEPRJJQE-JKSUJKDBSA-N 0 0 303.402 3.233 10 10 DGCERN COc1ccc(C[NH2+]Cc2cccc(Cl)c2[O-])cc1OC ZINC000158070202 524073280 /nfs/dbraw/zinc/07/32/80/524073280.db2.gz AOSUKJBPYLTSDA-UHFFFAOYSA-N 0 0 307.777 3.353 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N1CCC(=O)[C@@H](C)C1 ZINC000193928112 524219271 /nfs/dbraw/zinc/21/92/71/524219271.db2.gz KFOCYWSKUDUARZ-NSHDSACASA-N 0 0 316.426 3.207 10 10 DGCERN COc1ccc(O)c([C@@H](C)NCc2noc3c2CCCC3)c1 ZINC000182412769 524765459 /nfs/dbraw/zinc/76/54/59/524765459.db2.gz OLLNYJSAVSSUFS-LLVKDONJSA-N 0 0 302.374 3.118 10 10 DGCERN C[C@H](NC(=O)Cc1ccc(N)cc1)c1ncc(-c2ccccc2)o1 ZINC000160475029 524988490 /nfs/dbraw/zinc/98/84/90/524988490.db2.gz KXOXBZKJAOKFDC-ZDUSSCGKSA-N 0 0 321.380 3.344 10 10 DGCERN C[C@@H](NC(=O)Cc1ccc(N)cc1)c1ncc(-c2ccccc2)o1 ZINC000160475152 525135355 /nfs/dbraw/zinc/13/53/55/525135355.db2.gz KXOXBZKJAOKFDC-CYBMUJFWSA-N 0 0 321.380 3.344 10 10 DGCERN Cc1cnn([C@@H]2CCC[N@H+](Cc3cccc(Cl)c3[O-])C2)c1 ZINC000180140739 526265893 /nfs/dbraw/zinc/26/58/93/526265893.db2.gz VGGHVJMUJQFXTP-CQSZACIVSA-N 0 0 305.809 3.388 10 10 DGCERN CCCOC1(CNC(=O)Cc2ccc(N)cc2)CCCCC1 ZINC000162810701 528581600 /nfs/dbraw/zinc/58/16/00/528581600.db2.gz AJVRBBVZMJKPOB-UHFFFAOYSA-N 0 0 304.434 3.057 10 10 DGCERN CCc1cc(CN(CC)CC(=O)OC)c(O)c(C(C)(C)C)c1 ZINC000728709522 576196672 /nfs/dbraw/zinc/19/66/72/576196672.db2.gz YGHSMRNLEWKTBS-UHFFFAOYSA-N 0 0 307.434 3.247 10 10 DGCERN CC1(C)CCCN(C(=O)NCCCSc2nccs2)C1 ZINC000154654831 620699362 /nfs/dbraw/zinc/69/93/62/620699362.db2.gz SZKAJKCJDSEBBZ-UHFFFAOYSA-N 0 0 313.492 3.457 10 10 DGCERN CCc1oc(C(=O)NCc2ccc(N(C)C)c(F)c2)cc1C ZINC000151325081 620441040 /nfs/dbraw/zinc/44/10/40/620441040.db2.gz FVOFLHMVTOQQRA-UHFFFAOYSA-N 0 0 304.365 3.286 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)CCCC[C@H](C)C(C)=O)c1 ZINC000153928405 620623452 /nfs/dbraw/zinc/62/34/52/620623452.db2.gz DCMOPSPVXDZUGI-STQMWFEESA-N 0 0 321.417 3.364 10 10 DGCERN COc1ccc(O)c(CNc2cc(C)nc(-c3ccncc3)n2)c1 ZINC000114450743 621007203 /nfs/dbraw/zinc/00/72/03/621007203.db2.gz UVGHATVIKNJLNE-UHFFFAOYSA-N 0 0 322.368 3.173 10 10 DGCERN Cc1ccc(C)n1-c1ccc(C)cc1C(=O)NCc1noc(C)n1 ZINC000118647866 621548653 /nfs/dbraw/zinc/54/86/53/621548653.db2.gz COQNGBSFEYIBMV-UHFFFAOYSA-N 0 0 324.384 3.024 10 10 DGCERN COc1ccc2c(c1)CCN2Cc1ccccc1N1CCOCC1 ZINC000127688431 624518507 /nfs/dbraw/zinc/51/85/07/624518507.db2.gz DMPVFHUFUKTBCZ-UHFFFAOYSA-N 0 0 324.424 3.095 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N(C)C[C@@H]1CCCO1 ZINC000102897974 630305434 /nfs/dbraw/zinc/30/54/34/630305434.db2.gz XZTSUYQFAMUVSY-AWEZNQCLSA-N 0 0 318.442 3.407 10 10 DGCERN COc1cccc([C@@H]2C[C@@H]2C(=O)N(C)Cc2ccccc2O)c1 ZINC000106907993 631482125 /nfs/dbraw/zinc/48/21/25/631482125.db2.gz QSIPNDKPQZWGEQ-IRXDYDNUSA-N 0 0 311.381 3.163 10 10 DGCERN CCC(C)(C)NC(=O)CSc1ncc(-c2ccccc2)n1C ZINC000007211318 632025612 /nfs/dbraw/zinc/02/56/12/632025612.db2.gz FSTGZTBZOCEMFH-UHFFFAOYSA-N 0 0 317.458 3.484 10 10 DGCERN O=C(/C=C/c1ccc(O)c(O)c1)NCc1ccc(C(F)F)cc1 ZINC000185406646 660221538 /nfs/dbraw/zinc/22/15/38/660221538.db2.gz AUXIAHNNRWJUDD-XBXARRHUSA-N 0 0 319.307 3.365 10 10 DGCERN CCc1cc(C(=O)N[C@H](C)Cc2ccc(O)c(O)c2)oc1CC ZINC000186406642 660382918 /nfs/dbraw/zinc/38/29/18/660382918.db2.gz JJIUDCUAFDDSBB-LLVKDONJSA-N 0 0 317.385 3.177 10 10 DGCERN COc1cc(CN2CCO[C@@H](c3cccs3)C2)c(O)cc1C ZINC000160413712 655631013 /nfs/dbraw/zinc/63/10/13/655631013.db2.gz ISHZYHMEQUWLRD-MRXNPFEDSA-N 0 0 319.426 3.344 10 10 DGCERN CN(Cc1ccccc1O)C(=O)/C=C\c1ccnc(Cl)c1 ZINC000255371711 655720325 /nfs/dbraw/zinc/72/03/25/655720325.db2.gz QEISNCHYDVVQFA-SREVYHEPSA-N 0 0 302.761 3.112 10 10 DGCERN O=C1NC(=S)S/C1=C\c1cccc(OCC(F)(F)F)c1 ZINC000128006182 655815395 /nfs/dbraw/zinc/81/53/95/655815395.db2.gz JSJMWNRMRPSQHG-UITAMQMPSA-N 0 0 319.329 3.117 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)[C@H](C)C2CCOCC2)cc1 ZINC000179317311 655888633 /nfs/dbraw/zinc/88/86/33/655888633.db2.gz HDYMQPGPTRCSBG-OAHLLOKOSA-N 0 0 318.461 3.212 10 10 DGCERN CN(C)c1ccc(CNC(=O)/C=C\c2ccnc(Cl)c2)cc1 ZINC000255732265 655892618 /nfs/dbraw/zinc/89/26/18/655892618.db2.gz ZLQSPLYPHHGORL-YVMONPNESA-N 0 0 315.804 3.131 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@H]1CCC[C@@H](CO)C1 ZINC000311513067 656004215 /nfs/dbraw/zinc/00/42/15/656004215.db2.gz RVXNAIPFRLKJDZ-SKDRFNHKSA-N 0 0 304.217 3.340 10 10 DGCERN CN(Cc1ccccc1O)C(=O)c1csc(C(F)(F)F)n1 ZINC000189149041 656153005 /nfs/dbraw/zinc/15/30/05/656153005.db2.gz PPQHHUPEKDRNOF-UHFFFAOYSA-N 0 0 316.304 3.140 10 10 DGCERN Cc1cc(C(=O)N[C@@H]2CCCOC2)c(C)n1-c1cccc(C)c1 ZINC000170937277 659249430 /nfs/dbraw/zinc/24/94/30/659249430.db2.gz VHEHEOSVEFGMHN-MRXNPFEDSA-N 0 0 312.413 3.311 10 10 DGCERN CCc1cnccc1C(=O)NCc1c(O)ccc2c1CCCC2 ZINC000182556776 660063180 /nfs/dbraw/zinc/06/31/80/660063180.db2.gz MBEVHRGFOWWBQO-UHFFFAOYSA-N 0 0 310.397 3.158 10 10 DGCERN COc1cccc(CNC(=O)C/C=C/c2ccc(F)cc2)c1O ZINC000155455187 661847218 /nfs/dbraw/zinc/84/72/18/661847218.db2.gz VIVLRMJTRIFWBZ-DUXPYHPUSA-N 0 0 315.344 3.260 10 10 DGCERN C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1Cc1cc(Cl)cc(Cl)c1[O-] ZINC000156074521 661857792 /nfs/dbraw/zinc/85/77/92/661857792.db2.gz JETXGHBMIWWGAU-ZWNOBZJWSA-N 0 0 315.244 3.368 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)OC1CCOCC1 ZINC000158372547 661871594 /nfs/dbraw/zinc/87/15/94/661871594.db2.gz PRFWVCANHLZBEX-UHFFFAOYSA-N 0 0 305.399 3.491 10 10 DGCERN Cc1ccc([C@H](C)NCc2nn(C)cc2Br)c(O)c1 ZINC000393354663 685216385 /nfs/dbraw/zinc/21/63/85/685216385.db2.gz KSBZODPXEZYXRX-JTQLQIEISA-N 0 0 324.222 3.047 10 10 DGCERN Cc1cnccc1C[NH2+]Cc1cccc(Br)c1[O-] ZINC000228657371 1201141069 /nfs/dbraw/zinc/14/10/69/1201141069.db2.gz RKGKSHTVWFQTBJ-UHFFFAOYSA-N 0 0 307.191 3.148 10 10 DGCERN COc1cccc(CNC(=O)Nc2ccc3cc[nH]c3c2)c1O ZINC000194317511 1201363109 /nfs/dbraw/zinc/36/31/09/1201363109.db2.gz BUEHZSYCQYUXAB-UHFFFAOYSA-N 0 0 311.341 3.204 10 10 DGCERN CC[C@]1(C)C[C@@H]1C(=O)N1CCCN(c2ccc(OC)cc2)CC1 ZINC000177207718 529409613 /nfs/dbraw/zinc/40/96/13/529409613.db2.gz YRNKPKQDLVIDGQ-IEBWSBKVSA-N 0 0 316.445 3.170 10 10 DGCERN CC[C@@]1(C)C[C@@H]1C(=O)N1CCCN(c2ccc(OC)cc2)CC1 ZINC000177207736 529534885 /nfs/dbraw/zinc/53/48/85/529534885.db2.gz YRNKPKQDLVIDGQ-MJGOQNOKSA-N 0 0 316.445 3.170 10 10 DGCERN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)NC1CC1 ZINC000017030682 190642539 /nfs/dbraw/zinc/64/25/39/190642539.db2.gz TTZCRYBXMPXHHW-LFIBNONCSA-N 0 0 301.365 3.354 10 10 DGCERN CSCCC(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000108295889 185506163 /nfs/dbraw/zinc/50/61/63/185506163.db2.gz FEKPWMSXJNEPQC-UHFFFAOYSA-N 0 0 306.475 3.292 10 10 DGCERN CCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccc(N(C)C)cc1 ZINC000167772337 432066787 /nfs/dbraw/zinc/06/67/87/432066787.db2.gz CTVDATPNZADUOP-BBRMVZONSA-N 0 0 313.449 3.092 10 10 DGCERN C[C@@H]([NH2+][C@H](CN(C)C)c1ccccc1)c1ccc(F)cc1[O-] ZINC000170788915 432081808 /nfs/dbraw/zinc/08/18/08/432081808.db2.gz VVBLAEKWJILUHQ-CXAGYDPISA-N 0 0 302.393 3.485 10 10 DGCERN Cc1csc([C@H]2COCCN2Cc2cccc(C)c2O)n1 ZINC000190402612 432151506 /nfs/dbraw/zinc/15/15/06/432151506.db2.gz CSHLEFFGRJWGNH-CQSZACIVSA-N 0 0 304.415 3.039 10 10 DGCERN C[C@@H]([NH2+]CC[C@@H]1C(=O)Nc2ccccc21)c1ccc(F)cc1[O-] ZINC000185878195 228399751 /nfs/dbraw/zinc/39/97/51/228399751.db2.gz DDBQAOSNCSMHPW-ABAIWWIYSA-N 0 0 314.360 3.308 10 10 DGCERN CCOc1cccc(CN2CCO[C@@H](c3ccsc3)C2)c1O ZINC000093768340 431916629 /nfs/dbraw/zinc/91/66/29/431916629.db2.gz RLNSGULKCYGMDS-MRXNPFEDSA-N 0 0 319.426 3.426 10 10 DGCERN CN(C)c1ccc(CNC(=O)N[C@H]2CCc3ccccc32)cc1 ZINC000054401509 431970365 /nfs/dbraw/zinc/97/03/65/431970365.db2.gz JIMWDOGNGLRZJP-SFHVURJKSA-N 0 0 309.413 3.239 10 10 DGCERN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)C(C)(C)c1cccs1 ZINC000183479034 432295623 /nfs/dbraw/zinc/29/56/23/432295623.db2.gz AXMFOKZFAITXQG-NSHDSACASA-N 0 0 319.426 3.184 10 10 DGCERN C[C@H]([NH2+][C@H]1CCO[C@@]2(CCSC2)C1)c1ccc(F)cc1[O-] ZINC000248529448 432298766 /nfs/dbraw/zinc/29/87/66/432298766.db2.gz WUJKBQBVWXWIRB-RBOXIYTFSA-N 0 0 311.422 3.237 10 10 DGCERN COc1cccc(CN2C[C@@H](C)OC[C@@H]2c2ccccc2)c1O ZINC000245756751 432861024 /nfs/dbraw/zinc/86/10/24/432861024.db2.gz OTYIEMASGWWVBW-RHSMWYFYSA-N 0 0 313.397 3.363 10 10 DGCERN C[C@H](C1CC1)n1nccc1NC(=O)N(C)Cc1ccccc1O ZINC000156539672 289401918 /nfs/dbraw/zinc/40/19/18/289401918.db2.gz VBZKHXLPPTVOMK-GFCCVEGCSA-N 0 0 314.389 3.224 10 10 DGCERN CN(Cc1ccc(N2CCOCC2)cc1)c1ccnc(Cl)c1 ZINC000301638279 433653109 /nfs/dbraw/zinc/65/31/09/433653109.db2.gz XPSHMVQFGPRBSW-UHFFFAOYSA-N 0 0 317.820 3.208 10 10 DGCERN CC[C@H](C)[C@@H](NC(=O)c1ccccc1C(=O)N=N)C(=O)C=NN ZINC000575116340 435006321 /nfs/dbraw/zinc/00/63/21/435006321.db2.gz UIKXJFWUZGAGQF-ZGORHYDPSA-N 0 0 317.349 3.433 10 10 DGCERN C[C@@H]([NH2+][C@@H](C)c1ccc(F)c(F)c1[O-])c1nnc2n1CCCC2 ZINC000187738938 337269626 /nfs/dbraw/zinc/26/96/26/337269626.db2.gz PNVROBRFAKPNIE-VHSXEESVSA-N 0 0 322.359 3.010 10 10 DGCERN COc1ccc(-c2cc(F)cc3c(C)c(C(N)=O)n(C)c32)cc1 ZINC000584618767 337373355 /nfs/dbraw/zinc/37/33/55/337373355.db2.gz PCSODVMZBWPPJZ-UHFFFAOYSA-N 0 0 312.344 3.400 10 10 DGCERN COc1ccc(N2CCCN(C(=O)[C@@H]3C[C@H]3C(C)C)CC2)cc1 ZINC000185082433 534002507 /nfs/dbraw/zinc/00/25/07/534002507.db2.gz MDIINNIIGHDROT-ZWKOTPCHSA-N 0 0 316.445 3.026 10 10 DGCERN CC(C)c1nc([C@@H]2CCCN2Cc2cc(F)ccc2O)no1 ZINC000180031388 519867259 /nfs/dbraw/zinc/86/72/59/519867259.db2.gz YBUBWCUWRMSVFX-ZDUSSCGKSA-N 0 0 305.353 3.375 10 10 DGCERN O=C(c1cccc(O)c1O)N(Cc1ccco1)C1CCCC1 ZINC000188257615 526770049 /nfs/dbraw/zinc/77/00/49/526770049.db2.gz MUHXUJCOKOQYRD-UHFFFAOYSA-N 0 0 301.342 3.276 10 10 DGCERN CCOc1cccc(CNc2cccc3c2OCC[C@H]3O)c1O ZINC000184088241 528658312 /nfs/dbraw/zinc/65/83/12/528658312.db2.gz JOZBVGOKUAAWKS-OAHLLOKOSA-N 0 0 315.369 3.219 10 10 DGCERN C[C@H]1C[C@@H]1CNC(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000731049974 574542619 /nfs/dbraw/zinc/54/26/19/574542619.db2.gz YWQKSTUXIMJVKI-DOTOQJQBSA-N 0 0 315.461 3.378 10 10 DGCERN C[C@H]1CN(C(=O)C2=CC(=O)CS2)C[C@@H](c2ccccc2)O1 ZINC000731871065 574560512 /nfs/dbraw/zinc/56/05/12/574560512.db2.gz DAWJXXCFHAXUGG-FZMZJTMJSA-N 0 0 303.383 3.056 10 10 DGCERN O=C(NCc1ccccc1OC(F)(F)F)C1=CC(=O)CS1 ZINC000731865897 574560725 /nfs/dbraw/zinc/56/07/25/574560725.db2.gz AJNNUHLDPCHIJD-UHFFFAOYSA-N 0 0 317.288 3.282 10 10 DGCERN Cc1cc(N(C)C)ccc1CNC(=O)N1CCC[C@@H](C)CC1 ZINC000734687404 574672474 /nfs/dbraw/zinc/67/24/74/574672474.db2.gz YTZIPVMYZGXISE-CQSZACIVSA-N 0 0 303.450 3.393 10 10 DGCERN C[C@H]1C[C@H]1CNC(=O)N(Cc1ccco1)Cc1ccccc1O ZINC000726100833 576007076 /nfs/dbraw/zinc/00/70/76/576007076.db2.gz XPALTPOXEBTEGC-ZFWWWQNUSA-N 0 0 314.385 3.353 10 10 DGCERN CCCCc1noc([C@@H](C)OC(=O)c2ccc(C)c(O)c2O)n1 ZINC000727005586 576093844 /nfs/dbraw/zinc/09/38/44/576093844.db2.gz SZFJGOSFBXZNJW-SNVBAGLBSA-N 0 0 320.345 3.050 10 10 DGCERN Cc1cc(C(=O)N[C@@H](C)[C@H](C)CO)c(C)n1-c1cccc(C)c1 ZINC000151809763 620475612 /nfs/dbraw/zinc/47/56/12/620475612.db2.gz CAXRNCHGYQCVQM-HIFRSBDPSA-N 0 0 314.429 3.149 10 10 DGCERN CN(C)c1ccc(CNC(=O)N2CCC[C@@H]2c2ccco2)cc1 ZINC000116406053 621230108 /nfs/dbraw/zinc/23/01/08/621230108.db2.gz LWXHUOBCGTZZNV-MRXNPFEDSA-N 0 0 313.401 3.392 10 10 DGCERN CC[C@H](NC(=O)NCc1ccc(N(C)C)cc1)c1nccs1 ZINC000121187110 622157728 /nfs/dbraw/zinc/15/77/28/622157728.db2.gz ADMAOPQQICLZIH-AWEZNQCLSA-N 0 0 318.446 3.160 10 10 DGCERN COc1cccc(CNC(=O)/C=C\c2ccccc2Cl)c1O ZINC000255145163 655612274 /nfs/dbraw/zinc/61/22/74/655612274.db2.gz MAXRXAZHLWWXRS-KTKRTIGZSA-N 0 0 317.772 3.384 10 10 DGCERN COc1cc(CN2CCO[C@H](c3cccs3)C2)c(O)cc1C ZINC000160413568 655630539 /nfs/dbraw/zinc/63/05/39/655630539.db2.gz ISHZYHMEQUWLRD-INIZCTEOSA-N 0 0 319.426 3.344 10 10 DGCERN CC(C)(C)/C=C\C(=O)NCc1ccc(N2CCSCC2)cc1 ZINC000255304223 655695251 /nfs/dbraw/zinc/69/52/51/655695251.db2.gz FRYLLOKXUSHXNN-HJWRWDBZSA-N 0 0 318.486 3.458 10 10 DGCERN Cc1cc(O)ccc1NS(=O)(=O)/C=C/c1ccc(F)cc1 ZINC000176711352 655787361 /nfs/dbraw/zinc/78/73/61/655787361.db2.gz SWUNVOZBIFAKDB-CMDGGOBGSA-N 0 0 307.346 3.252 10 10 DGCERN CCc1cccc(CC(=O)N[C@@H](C)c2cc(OC)ccc2O)c1 ZINC000162188696 655850701 /nfs/dbraw/zinc/85/07/01/655850701.db2.gz LMFSYHHBCPBGDV-ZDUSSCGKSA-N 0 0 313.397 3.383 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)[C@@H](C)C2CCOCC2)cc1 ZINC000179317305 655888610 /nfs/dbraw/zinc/88/86/10/655888610.db2.gz HDYMQPGPTRCSBG-HNNXBMFYSA-N 0 0 318.461 3.212 10 10 DGCERN CSC1CC([NH2+]Cc2cc(Br)cc(F)c2[O-])C1 ZINC000715735058 661213990 /nfs/dbraw/zinc/21/39/90/661213990.db2.gz CKEACLXAGPSJRQ-UHFFFAOYSA-N 0 0 320.227 3.277 10 10 DGCERN CCOc1cc(O)ccc1NS(=O)(=O)/C=C/c1ccccc1 ZINC000189423326 656155175 /nfs/dbraw/zinc/15/51/75/656155175.db2.gz DNNMUARUTNNDET-ZHACJKMWSA-N 0 0 319.382 3.204 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]CC[C@@H](O)C(F)(F)F ZINC000717410424 661264637 /nfs/dbraw/zinc/26/46/37/661264637.db2.gz ZRZMYIXTWGFRJR-SECBINFHSA-N 0 0 318.122 3.102 10 10 DGCERN CCCCNC1=NC(=O)C(=Cc2ccc(N(C)C)cc2)S1 ZINC000096585929 657536362 /nfs/dbraw/zinc/53/63/62/657536362.db2.gz OCFNSRDMLHCYCG-SDNWHVSQSA-N 0 0 303.431 3.113 10 10 DGCERN C[C@H]1CN(Cc2cc(Cl)cc(Cl)c2[O-])C[C@H]1[NH+](C)C ZINC000251840279 657541553 /nfs/dbraw/zinc/54/15/53/657541553.db2.gz QJNMIAZIBFQRNK-TVQRCGJNSA-N 0 0 303.233 3.081 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)N[C@@H](C)C2CCCC2)c1 ZINC000172194432 659324360 /nfs/dbraw/zinc/32/43/60/659324360.db2.gz HDWSXHJRQAAOOJ-RYUDHWBXSA-N 0 0 306.406 3.340 10 10 DGCERN C[C@H]1CC[C@H](C)N(C(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000173291356 659377834 /nfs/dbraw/zinc/37/78/34/659377834.db2.gz NZUDCZYZBHJJPG-HOTGVXAUSA-N 0 0 313.445 3.393 10 10 DGCERN CO[C@H](C)c1nc(C)c(C(=O)N(C)Cc2ccccc2O)s1 ZINC000175239626 659917971 /nfs/dbraw/zinc/91/79/71/659917971.db2.gz SWYFZBQGKUQHLI-LLVKDONJSA-N 0 0 320.414 3.137 10 10 DGCERN CCc1cc(O)ccc1NS(=O)(=O)/C=C/c1ccccc1 ZINC000189433970 661978418 /nfs/dbraw/zinc/97/84/18/661978418.db2.gz JECGUDXFBNPRAK-ZHACJKMWSA-N 0 0 303.383 3.367 10 10 DGCERN Oc1c(F)cc(F)cc1CNc1cncc(Br)c1 ZINC000117862683 1199849804 /nfs/dbraw/zinc/84/98/04/1199849804.db2.gz ARUWIJKSEDMCPD-UHFFFAOYSA-N 0 0 315.117 3.440 10 10 DGCERN CSC[C@H](C)[NH2+]Cc1cc(C)cc(Br)c1[O-] ZINC000134750483 1201203375 /nfs/dbraw/zinc/20/33/75/1201203375.db2.gz KOZVZLIKTWGVRI-VIFPVBQESA-N 0 0 304.253 3.304 10 10 DGCERN O=C(/C=C\c1cnc2ccccc2n1)N1CCc2c1cccc2F ZINC000588463302 1082360623 /nfs/dbraw/zinc/36/06/23/1082360623.db2.gz JXZKGGWFRQWHMM-HJWRWDBZSA-N 0 0 319.339 3.371 10 10 DGCERN O=C1N=C(Nc2cccc(O)c2)SC1=Cc1ccc(O)cc1 ZINC000005590530 181261176 /nfs/dbraw/zinc/26/11/76/181261176.db2.gz SOEBHQCFYCRMJW-ZSOIEALJSA-N 0 0 312.350 3.180 10 10 DGCERN COc1cc(NCc2ccc(O)cc2O)c(OC)cc1Cl ZINC000021790001 182289007 /nfs/dbraw/zinc/28/90/07/182289007.db2.gz HQJAANROXBHIED-UHFFFAOYSA-N 0 0 309.749 3.381 10 10 DGCERN COc1ccc(N(CC[C@H]2CCOC2=O)[C@@H](C)C2CC2)cc1 ZINC000247096261 432201632 /nfs/dbraw/zinc/20/16/32/432201632.db2.gz YUFFJVDRCMWMIP-ZFWWWQNUSA-N 0 0 303.402 3.253 10 10 DGCERN COc1ccc(N(CC[C@@H]2CCOC2=O)[C@@H](C)C2CC2)cc1 ZINC000120533803 431731924 /nfs/dbraw/zinc/73/19/24/431731924.db2.gz YUFFJVDRCMWMIP-DZGCQCFKSA-N 0 0 303.402 3.253 10 10 DGCERN CCOc1cccc(CN2CCO[C@H](c3ccc(C)o3)C2)c1O ZINC000093864809 431918755 /nfs/dbraw/zinc/91/87/55/431918755.db2.gz TZPCCMWHTJOBNY-KRWDZBQOSA-N 0 0 317.385 3.266 10 10 DGCERN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000248511060 432296416 /nfs/dbraw/zinc/29/64/16/432296416.db2.gz ASUOVYSDXSYANX-KCXAZCMYSA-N 0 0 317.429 3.361 10 10 DGCERN Cc1nnnn1-c1cccc(N[C@H](C)c2cc(C)ccc2O)c1 ZINC000192823668 432418789 /nfs/dbraw/zinc/41/87/89/432418789.db2.gz ATJJVVJCROXXBH-GFCCVEGCSA-N 0 0 309.373 3.158 10 10 DGCERN COc1ccc(O)c(CN2C[C@@H](c3ccsc3)O[C@@H](C)C2)c1 ZINC000245638712 432851459 /nfs/dbraw/zinc/85/14/59/432851459.db2.gz CUKNEOWBLWULIO-SJCJKPOMSA-N 0 0 319.426 3.424 10 10 DGCERN C[C@H](CC[NH2+][C@H]1CCc2cccc(O)c21)NC(=O)OC(C)(C)C ZINC000297127002 432962025 /nfs/dbraw/zinc/96/20/25/432962025.db2.gz YUWSGZFQOUBFCK-OCCSQVGLSA-N 0 0 320.433 3.272 10 10 DGCERN O=C(/C=C/c1ccc(O)c(O)c1)N1Cc2ccccc2C2(CC2)C1 ZINC000187295878 534774231 /nfs/dbraw/zinc/77/42/31/534774231.db2.gz KTFXEBDDJMUGSU-SOFGYWHQSA-N 0 0 321.376 3.185 10 10 DGCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CCC[C@]2(CC=CCC2)C1 ZINC000180782568 534774471 /nfs/dbraw/zinc/77/44/71/534774471.db2.gz ARYXHEQSLOZRDW-ZLQZBKBYSA-N 0 0 313.397 3.460 10 10 DGCERN Cc1nc([C@H]2CCCN2C(=O)c2ccc(C)c(O)c2O)cs1 ZINC000190013251 527080127 /nfs/dbraw/zinc/08/01/27/527080127.db2.gz ONEFATXDLHGGAT-CYBMUJFWSA-N 0 0 318.398 3.148 10 10 DGCERN C[C@H](C(=O)NCc1ccc(N2CCCC2)cc1)c1cccnc1 ZINC000173938527 546104527 /nfs/dbraw/zinc/10/45/27/546104527.db2.gz IGXKFEZFWZJILG-HNNXBMFYSA-N 0 0 309.413 3.102 10 10 DGCERN C[C@@H]1CC[C@@H](C(=O)NCc2ccc(N3CCC(C)CC3)cc2)O1 ZINC000153426542 620562643 /nfs/dbraw/zinc/56/26/43/620562643.db2.gz CKTNUNCRVHVDBF-QAPCUYQASA-N 0 0 316.445 3.107 10 10 DGCERN C[C@@H](c1ccco1)[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000131074278 625938007 /nfs/dbraw/zinc/93/80/07/625938007.db2.gz FLYXAYQAWKTGSU-HNNXBMFYSA-N 0 0 300.402 3.309 10 10 DGCERN COC(=O)/C=C/c1ccc(N2Cc3ccccc3C2)c([N+](=O)[O-])c1 ZINC000106065897 631199474 /nfs/dbraw/zinc/19/94/74/631199474.db2.gz DXTZAOHASKRBBR-VQHVLOKHSA-N 0 0 324.336 3.301 10 10 DGCERN CC(C)(C)/C=C/C(=O)NCc1ccc(N2CCSCC2)cc1 ZINC000109986723 632406072 /nfs/dbraw/zinc/40/60/72/632406072.db2.gz FRYLLOKXUSHXNN-CMDGGOBGSA-N 0 0 318.486 3.458 10 10 DGCERN C[C@H]([NH2+][C@@H](Cc1ccccc1)CN(C)C)c1ccc(F)cc1[O-] ZINC000185091519 660201423 /nfs/dbraw/zinc/20/14/23/660201423.db2.gz MKDPNEWOXUGGIG-YOEHRIQHSA-N 0 0 316.420 3.355 10 10 DGCERN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)c1cccc2ncccc21 ZINC000186435908 660434667 /nfs/dbraw/zinc/43/46/67/660434667.db2.gz ZZEYPYXDCGBFQW-LBPRGKRZSA-N 0 0 322.364 3.007 10 10 DGCERN O=C(/C=C\c1ccc(Br)o1)NCc1ccccc1O ZINC000701133682 660656678 /nfs/dbraw/zinc/65/66/78/660656678.db2.gz WCYUZFPYBNVWFF-VURMDHGXSA-N 0 0 322.158 3.077 10 10 DGCERN C[C@@H]1OCC[C@H]1[NH2+]Cc1cc(Cl)cc(Br)c1[O-] ZINC000708055350 660916942 /nfs/dbraw/zinc/91/69/42/660916942.db2.gz CWPAVQIJGUPQIB-WRWORJQWSA-N 0 0 320.614 3.075 10 10 DGCERN COc1ccc2c(c1)CCN2C(=O)/C=C\c1ccc(Cl)nc1 ZINC000255033698 655567115 /nfs/dbraw/zinc/56/71/15/655567115.db2.gz IWBFICJPVVGXEL-CLTKARDFSA-N 0 0 314.772 3.346 10 10 DGCERN Cc1ccc(C(=O)N[C@@H](C)c2ccc(F)c(F)c2)c(O)c1O ZINC000177659913 655611875 /nfs/dbraw/zinc/61/18/75/655611875.db2.gz UKIPDOZIUYUWLF-VIFPVBQESA-N 0 0 307.296 3.175 10 10 DGCERN CC(C)(C)OCC[NH2+]Cc1cccc(Br)c1[O-] ZINC000308717089 655711296 /nfs/dbraw/zinc/71/12/96/655711296.db2.gz BSTKQYYKVCJXPO-UHFFFAOYSA-N 0 0 302.212 3.059 10 10 DGCERN C[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(F)c(F)c1 ZINC000180598180 656094290 /nfs/dbraw/zinc/09/42/90/656094290.db2.gz YOZXQVPICFYMKZ-HTZNOQTFSA-N 0 0 319.307 3.267 10 10 DGCERN Cc1cc(NS(=O)(=O)/C=C/c2ccc(F)cc2)ccc1O ZINC000182478842 656105989 /nfs/dbraw/zinc/10/59/89/656105989.db2.gz XCFXJULWHSDJRD-CMDGGOBGSA-N 0 0 307.346 3.252 10 10 DGCERN C[C@H](CSc1ncc(C(C)(C)C)s1)CS(C)(=O)=O ZINC000164018558 658912625 /nfs/dbraw/zinc/91/26/25/658912625.db2.gz CVRDBDUOBLZZGE-SECBINFHSA-N 0 0 307.506 3.213 10 10 DGCERN CN(C)c1ccc(CN(C)C(=O)NCCc2ccsc2)cc1 ZINC000046907187 659151460 /nfs/dbraw/zinc/15/14/60/659151460.db2.gz VYCREWWOWLKJFS-UHFFFAOYSA-N 0 0 317.458 3.198 10 10 DGCERN Cc1cc(C(=O)N[C@H]2CCCOC2)c(C)n1-c1ccc(F)cc1 ZINC000170936967 659249568 /nfs/dbraw/zinc/24/95/68/659249568.db2.gz MOXVOTRQYJOWFH-HNNXBMFYSA-N 0 0 316.376 3.142 10 10 DGCERN C[C@H](NC(=O)N(C)Cc1ccc(N(C)C)cc1)C1CCCC1 ZINC000172195717 659324486 /nfs/dbraw/zinc/32/44/86/659324486.db2.gz PHVWLNFZSYJNOV-AWEZNQCLSA-N 0 0 303.450 3.473 10 10 DGCERN Cc1ccc(C[C@@H](C)N(C)C(=O)c2ccc(C)c(O)c2O)cc1 ZINC000182483535 660057553 /nfs/dbraw/zinc/05/75/53/660057553.db2.gz GZQCVWHGOWFXIT-CQSZACIVSA-N 0 0 313.397 3.418 10 10 DGCERN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)c(O)c1 ZINC000046836227 661870489 /nfs/dbraw/zinc/87/04/89/661870489.db2.gz ZZKULFUGOYVLOE-QGZVFWFLSA-N 0 0 310.353 3.130 10 10 DGCERN O=C(/C=C/c1ccc(O)c(O)c1)NCc1ccc(C2CC2)cc1 ZINC000191319541 662059371 /nfs/dbraw/zinc/05/93/71/662059371.db2.gz XCNJJVFEVUKCMA-ONNFQVAWSA-N 0 0 309.365 3.305 10 10 DGCERN Cc1csc2c1ncnc2N[C@@H](C)Cc1ccc(O)c(O)c1 ZINC000192757184 662110571 /nfs/dbraw/zinc/11/05/71/662110571.db2.gz RZEPDMILEKKVQJ-JTQLQIEISA-N 0 0 315.398 3.454 10 10 DGCERN CO[C@@H](C)c1cccc(NC(=O)/C=C\c2ccc(O)c(O)c2)c1 ZINC000588404329 1082147542 /nfs/dbraw/zinc/14/75/42/1082147542.db2.gz MQBAAZPIPBNNLK-UPZNUWHASA-N 0 0 313.353 3.457 10 10 DGCERN CCN(C(=O)/C=C\c1ccc(O)c(O)c1)[C@H](C)c1cccnc1 ZINC000588407941 1082162921 /nfs/dbraw/zinc/16/29/21/1082162921.db2.gz BCMHVRHUOKYCLN-FNOHHLHBSA-N 0 0 312.369 3.116 10 10 DGCERN C[C@@H]1CCN(C(=O)/C=C\c2cncc(O)c2)c2c(O)cccc21 ZINC000588480167 1082428473 /nfs/dbraw/zinc/42/84/73/1082428473.db2.gz XFACJFDZJRHANN-FOQNGQEVSA-N 0 0 310.353 3.046 10 10 DGCERN COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1C ZINC000091353246 193046597 /nfs/dbraw/zinc/04/65/97/193046597.db2.gz VBOGQNXSVHMFDM-UHFFFAOYSA-N 0 0 320.433 3.369 10 10 DGCERN O=C1N=C(Nc2ccc(O)cc2)SC1=Cc1ccccc1O ZINC000016904711 182063454 /nfs/dbraw/zinc/06/34/54/182063454.db2.gz JCRFTVOPJDDINV-ZROIWOOFSA-N 0 0 312.350 3.180 10 10 DGCERN CN(C(=O)c1ccc(Br)cc1F)c1ccc(N)cc1 ZINC000020373821 182212751 /nfs/dbraw/zinc/21/27/51/182212751.db2.gz FZMWWSKAUNBQCO-UHFFFAOYSA-N 0 0 323.165 3.447 10 10 DGCERN COC(=O)c1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1 ZINC000059426032 184138653 /nfs/dbraw/zinc/13/86/53/184138653.db2.gz HZGDJFHCOVFXCI-WJDWOHSUSA-N 0 0 306.317 3.455 10 10 DGCERN CC(C)[NH2+]Cc1cc(Br)cc(Br)c1[O-] ZINC000059811653 184140898 /nfs/dbraw/zinc/14/08/98/184140898.db2.gz MYYNDRIHKPRIAC-UHFFFAOYSA-N 0 0 323.028 3.415 10 10 DGCERN CN1CCCc2cc(CNC(=O)CCc3ccccc3O)ccc21 ZINC000058768889 134797171 /nfs/dbraw/zinc/79/71/71/134797171.db2.gz KVAJNOMQLJHJHE-UHFFFAOYSA-N 0 0 324.424 3.024 10 10 DGCERN [O-]c1cc(Br)cc(Br)c1[C@@H]1CCC[NH2+]1 ZINC000238727208 400999125 /nfs/dbraw/zinc/99/91/25/400999125.db2.gz PNUBNUVJUABDPE-QMMMGPOBSA-N 0 0 321.012 3.342 10 10 DGCERN [O-]c1c(Br)cc(Br)cc1[C@H]1CCC[NH2+]1 ZINC000238709789 400999477 /nfs/dbraw/zinc/99/94/77/400999477.db2.gz NKWHYXACQPMVDT-SECBINFHSA-N 0 0 321.012 3.342 10 10 DGCERN CCOc1cc(/C=C2/SC(=S)N(C(C)C)C2=O)ccc1O ZINC000001191831 276368211 /nfs/dbraw/zinc/36/82/11/276368211.db2.gz RRTUVWXKXRQMCN-MDWZMJQESA-N 0 0 323.439 3.401 10 10 DGCERN CC(C)(C)c1ccc(/C=C2\SC(=S)N(CO)C2=O)cc1 ZINC000005383829 277266057 /nfs/dbraw/zinc/26/60/57/277266057.db2.gz PROLFXVRRRANCB-WQLSENKSSA-N 0 0 307.440 3.135 10 10 DGCERN Cc1cc(C(=O)N2CC[C@@]3(CCOC3)C2)c(C)n1-c1ccccc1 ZINC000154678183 280335595 /nfs/dbraw/zinc/33/55/95/280335595.db2.gz PMEHMVBXUCXADW-HXUWFJFHSA-N 0 0 324.424 3.347 10 10 DGCERN Cc1cccnc1/C=C/C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000183367025 432286474 /nfs/dbraw/zinc/28/64/74/432286474.db2.gz SHWSPDJDIYLCJZ-ZHACJKMWSA-N 0 0 321.424 3.320 10 10 DGCERN C[C@H]([NH2+]CC[C@H]1C(=O)Nc2ccccc21)c1ccc(F)cc1[O-] ZINC000185878133 432541104 /nfs/dbraw/zinc/54/11/04/432541104.db2.gz DDBQAOSNCSMHPW-XHDPSFHLSA-N 0 0 314.360 3.308 10 10 DGCERN Nc1ccc(CCNC(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2)cc1 ZINC000237942286 332400578 /nfs/dbraw/zinc/40/05/78/332400578.db2.gz MHPZCRKXEKVXGF-IAGOWNOFSA-N 0 0 314.816 3.385 10 10 DGCERN Cc1ccc([C@@H]2OCCC[C@@H]2NC(=O)Cc2ccc(N)cc2)cc1 ZINC000262628121 534224295 /nfs/dbraw/zinc/22/42/95/534224295.db2.gz LWTCIWKOWQYBDG-ICSRJNTNSA-N 0 0 324.424 3.156 10 10 DGCERN Cc1cc(Cl)cc(CN(C)Cc2ncc(Cl)n2C)c1O ZINC000181148325 524863200 /nfs/dbraw/zinc/86/32/00/524863200.db2.gz BQUKLYRACJDWQL-UHFFFAOYSA-N 0 0 314.216 3.373 10 10 DGCERN C[C@@H]1C[C@H](C(=O)NCCc2ccc(O)c(O)c2)CC(C)(C)C1 ZINC000184232192 525360167 /nfs/dbraw/zinc/36/01/67/525360167.db2.gz VCRYSRCMMNODQU-OCCSQVGLSA-N 0 0 305.418 3.219 10 10 DGCERN [O-]c1c(Cl)cccc1C[NH+]1CCC(Cn2cccn2)CC1 ZINC000180125668 526326146 /nfs/dbraw/zinc/32/61/46/526326146.db2.gz DANGAJBEUUFOOS-UHFFFAOYSA-N 0 0 305.809 3.154 10 10 DGCERN Cc1csc([C@@H]2CN(Cc3cccc(C)c3O)CCO2)n1 ZINC000179974826 526424009 /nfs/dbraw/zinc/42/40/09/526424009.db2.gz HTSGMZDAKMTGBC-AWEZNQCLSA-N 0 0 304.415 3.039 10 10 DGCERN Cn1c(-c2ccccc2)cnc1SC[C@H](O)C(F)(F)F ZINC000157993973 527016742 /nfs/dbraw/zinc/01/67/42/527016742.db2.gz KPWYQYOQBACHPV-NSHDSACASA-N 0 0 302.321 3.102 10 10 DGCERN C[C@H]1CN(C(=O)C2=CC(=O)CS2)C[C@H](c2ccccc2)O1 ZINC000731871069 574560679 /nfs/dbraw/zinc/56/06/79/574560679.db2.gz DAWJXXCFHAXUGG-SMDDNHRTSA-N 0 0 303.383 3.056 10 10 DGCERN C[C@H]1CC[C@H](C(=O)NCc2ccc(N3CCC(C)CC3)cc2)O1 ZINC000153426438 620562730 /nfs/dbraw/zinc/56/27/30/620562730.db2.gz CKTNUNCRVHVDBF-MAUKXSAKSA-N 0 0 316.445 3.107 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)Cc2ccc(C)s2)c1 ZINC000103529303 621711737 /nfs/dbraw/zinc/71/17/37/621711737.db2.gz HLXIXZHTDYYYKW-NSHDSACASA-N 0 0 305.399 3.191 10 10 DGCERN C[N@H+](CC(=O)NC(C)(C)C)Cc1cc(Cl)cc(Cl)c1[O-] ZINC000120677223 621969448 /nfs/dbraw/zinc/96/94/48/621969448.db2.gz NEBWIPFEVISJGV-UHFFFAOYSA-N 0 0 319.232 3.046 10 10 DGCERN COc1ccc(N(C)Cc2nc(-c3ccoc3)no2)cc1F ZINC000121772953 622180693 /nfs/dbraw/zinc/18/06/93/622180693.db2.gz VYTOAWFJDLZSJB-UHFFFAOYSA-N 0 0 303.293 3.114 10 10 DGCERN CSCCCC[NH2+]Cc1cccc(Br)c1[O-] ZINC000124929446 623258136 /nfs/dbraw/zinc/25/81/36/623258136.db2.gz YXUPWYQDBZVIMM-UHFFFAOYSA-N 0 0 304.253 3.388 10 10 DGCERN COc1ccc(N(C)Cc2nc(C3CCCC3)no2)c(OC)c1 ZINC000131598182 626656770 /nfs/dbraw/zinc/65/67/70/626656770.db2.gz IVEFWBLFHHASKM-UHFFFAOYSA-N 0 0 317.389 3.381 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)c2cccc3ncccc32)c1 ZINC000104901133 630574539 /nfs/dbraw/zinc/57/45/39/630574539.db2.gz WQYAGKMKQZXAJK-LBPRGKRZSA-N 0 0 322.364 3.440 10 10 DGCERN CC[C@H]([NH2+][C@@H](C)Cc1c(C)nn(C)c1C)c1ccccc1O ZINC000185213074 660208320 /nfs/dbraw/zinc/20/83/20/660208320.db2.gz NHFCRJVPEQFCPN-SJCJKPOMSA-N 0 0 301.434 3.414 10 10 DGCERN Cc1nn(C)c(C)c1CCC[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000186227684 660350288 /nfs/dbraw/zinc/35/02/88/660350288.db2.gz AIVVHZRQAFQGHW-LLVKDONJSA-N 0 0 305.397 3.165 10 10 DGCERN CCc1cc(NC(=O)c2cc(C)n(-c3ccccn3)c2C)n[nH]1 ZINC000120740239 655571703 /nfs/dbraw/zinc/57/17/03/655571703.db2.gz NMWHNDQEFAYVAA-UHFFFAOYSA-N 0 0 309.373 3.027 10 10 DGCERN Cc1ccc(C(=O)N[C@H](C)c2ccc(F)c(F)c2)c(O)c1O ZINC000177659922 655937070 /nfs/dbraw/zinc/93/70/70/655937070.db2.gz UKIPDOZIUYUWLF-SECBINFHSA-N 0 0 307.296 3.175 10 10 DGCERN Cc1nc(C)c(C[NH2+]Cc2cccc(Br)c2[O-])o1 ZINC000311837065 656016191 /nfs/dbraw/zinc/01/61/91/656016191.db2.gz MVGSPYSSIQMOMF-UHFFFAOYSA-N 0 0 311.179 3.049 10 10 DGCERN [O-]c1c(F)cc(Br)cc1C[NH2+]CC[C@H]1CC1(F)F ZINC000715735892 661214285 /nfs/dbraw/zinc/21/42/85/661214285.db2.gz DPMHSEDGXVTNJG-QMMMGPOBSA-N 0 0 324.140 3.429 10 10 DGCERN C[C@@H]1[C@H]([NH2+]Cc2cccc(F)c2[O-])CCN1Cc1ccccc1 ZINC000309911670 656125721 /nfs/dbraw/zinc/12/57/21/656125721.db2.gz SDFTUSDCOLVHOI-RDTXWAMCSA-N 0 0 314.404 3.284 10 10 DGCERN CCO[C@@H]1C[C@@H]1COC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000193219050 656187553 /nfs/dbraw/zinc/18/75/53/656187553.db2.gz WSRAZOPMHQSUQZ-GDBMZVCRSA-N 0 0 314.385 3.071 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)c2ccn(C)c2C)cc1F ZINC000195252589 656211301 /nfs/dbraw/zinc/21/13/01/656211301.db2.gz UUZWDAQHOVMOKK-UHFFFAOYSA-N 0 0 317.408 3.249 10 10 DGCERN COc1ccc(O)c(CNC(=O)NC2CCC(C)(C)CC2)c1 ZINC000074261796 661249269 /nfs/dbraw/zinc/24/92/69/661249269.db2.gz NDNCGPKNUOYJDF-UHFFFAOYSA-N 0 0 306.406 3.169 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000054056247 656656554 /nfs/dbraw/zinc/65/65/54/656656554.db2.gz BYSIXLMBFKLPCL-ZIAGYGMSSA-N 0 0 318.442 3.405 10 10 DGCERN [O-]c1c(Cl)cccc1C[NH2+]C[C@@H]1CC[C@@H](C(F)(F)F)O1 ZINC000722402968 656716722 /nfs/dbraw/zinc/71/67/22/656716722.db2.gz BEDZYTSKWWQFQT-ONGXEEELSA-N 0 0 309.715 3.245 10 10 DGCERN CC(C)[C@@H](C)CNC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000172376449 659332614 /nfs/dbraw/zinc/33/26/14/659332614.db2.gz FYXBYCRRNWNZTG-HNNXBMFYSA-N 0 0 303.450 3.378 10 10 DGCERN C[C@@H]1CC[C@H](C)N(C(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000173291345 659377528 /nfs/dbraw/zinc/37/75/28/659377528.db2.gz NZUDCZYZBHJJPG-CVEARBPZSA-N 0 0 313.445 3.393 10 10 DGCERN C[C@@H]1CC[C@@H](C)N(C(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000173291370 659377897 /nfs/dbraw/zinc/37/78/97/659377897.db2.gz NZUDCZYZBHJJPG-HZPDHXFCSA-N 0 0 313.445 3.393 10 10 DGCERN CCN(C(=O)c1ccc(C)c(O)c1O)[C@H](C)c1cccnc1 ZINC000182454119 660054100 /nfs/dbraw/zinc/05/41/00/660054100.db2.gz BZEMWNYIUSHQFV-GFCCVEGCSA-N 0 0 300.358 3.025 10 10 DGCERN Cc1cccc2c(N[C@@H](C)Cc3ccc(O)c(O)c3)ncnc12 ZINC000184147850 660156866 /nfs/dbraw/zinc/15/68/66/660156866.db2.gz FVYJKKAZXJPBAQ-LBPRGKRZSA-N 0 0 309.369 3.393 10 10 DGCERN COc1ccc(O)c(CNC(=O)/C(C)=C/c2ccc(F)cc2)c1 ZINC000155954336 661855570 /nfs/dbraw/zinc/85/55/70/661855570.db2.gz GQMJQGOBBDYHSK-FMIVXFBMSA-N 0 0 315.344 3.260 10 10 DGCERN COc1ccc(N(Cc2nsc(N(C)C)n2)C(C)C)cc1F ZINC000156772491 661864880 /nfs/dbraw/zinc/86/48/80/661864880.db2.gz GCKXLUWOQCANQI-UHFFFAOYSA-N 0 0 324.425 3.167 10 10 DGCERN CCc1ccc(NC(=O)NCCc2ccc(O)c(O)c2)cc1F ZINC000159050904 661882310 /nfs/dbraw/zinc/88/23/10/661882310.db2.gz YFTYWEPLADUDHY-UHFFFAOYSA-N 0 0 318.348 3.164 10 10 DGCERN CO[C@H]1C[N@H+](Cc2cccc(Br)c2[O-])CC[C@@H]1C ZINC000188305466 661925519 /nfs/dbraw/zinc/92/55/19/661925519.db2.gz UMWGNGTUAXSBMV-GWCFXTLKSA-N 0 0 314.223 3.012 10 10 DGCERN Cc1nnc(CN(C)c2ccc(OC(C)C)cc2)n1C1CC1 ZINC000191587037 662073167 /nfs/dbraw/zinc/07/31/67/662073167.db2.gz JOZHVPOEPCIUJS-UHFFFAOYSA-N 0 0 300.406 3.345 10 10 DGCERN Cc1ccc([C@@H](C)NCc2nn(C)cc2Br)c(O)c1 ZINC000393354665 685216141 /nfs/dbraw/zinc/21/61/41/685216141.db2.gz KSBZODPXEZYXRX-SNVBAGLBSA-N 0 0 324.222 3.047 10 10 DGCERN C[C@@H]1CN(Cc2ccccc2)C[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000389837858 1197709978 /nfs/dbraw/zinc/70/99/78/1197709978.db2.gz LINHCLJMTLPWJB-RDTXWAMCSA-N 0 0 314.404 3.141 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]Cc1ccc(CO)cc1 ZINC000227464489 1201134434 /nfs/dbraw/zinc/13/44/34/1201134434.db2.gz JRLKOOJVAFJWFE-UHFFFAOYSA-N 0 0 312.196 3.481 10 10 DGCERN Cc1ccc([C@@H](C)CNC(=O)/C=C\c2ccc(O)c(O)c2)cc1 ZINC000588407172 1082154968 /nfs/dbraw/zinc/15/49/68/1082154968.db2.gz MUKGVNBFQXGAJI-APFBBLRHSA-N 0 0 311.381 3.339 10 10 DGCERN CSc1cccc(N(C)C(=O)/C=C\c2cncc(O)c2)c1 ZINC000588409065 1082164277 /nfs/dbraw/zinc/16/42/77/1082164277.db2.gz LEXKRURGKYDODX-SREVYHEPSA-N 0 0 300.383 3.185 10 10 DGCERN Cc1cccnc1/C=C\C(=O)NCCCSc1nccs1 ZINC000588455395 1082332872 /nfs/dbraw/zinc/33/28/72/1082332872.db2.gz JCTDECLLRSMPPU-WAYWQWQTSA-N 0 0 319.455 3.158 10 10 DGCERN Cc1csc([C@@H]2CN(Cc3ccc(N(C)C)cc3)CCO2)n1 ZINC000092789692 185341413 /nfs/dbraw/zinc/34/14/13/185341413.db2.gz QCNWFXXOJYMXJT-INIZCTEOSA-N 0 0 317.458 3.091 10 10 DGCERN CN(C)c1ccc([C@@H]2N(Cc3ccccc3)C(=O)C2(F)F)cc1 ZINC000040539855 529785640 /nfs/dbraw/zinc/78/56/40/529785640.db2.gz YCGIVBDWEZVBMY-INIZCTEOSA-N 0 0 316.351 3.471 10 10 DGCERN CN(Cc1ccccc1O)C(=O)Nc1c[nH]nc1-c1ccccc1 ZINC000179503996 530003398 /nfs/dbraw/zinc/00/33/98/530003398.db2.gz LTIHJTYSTAGNLD-UHFFFAOYSA-N 0 0 322.368 3.446 10 10 DGCERN C[NH+](C)Cc1c([O-])ccc2c(=O)c(-c3ccccc3F)coc21 ZINC000072238418 191082274 /nfs/dbraw/zinc/08/22/74/191082274.db2.gz NCHGNRHJSAUMHE-UHFFFAOYSA-N 0 0 313.328 3.366 10 10 DGCERN COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CS2 ZINC000040556675 183102445 /nfs/dbraw/zinc/10/24/45/183102445.db2.gz XYPFLFRBRGMQGR-HNNXBMFYSA-N 0 0 320.366 3.341 10 10 DGCERN CN(C)c1ccc(CN(C)C(=O)c2csc(Cl)n2)cc1 ZINC000274421913 130233583 /nfs/dbraw/zinc/23/35/83/130233583.db2.gz DNFBEDLSOQZQFW-UHFFFAOYSA-N 0 0 309.822 3.135 10 10 DGCERN C[C@@H](C1CC1)n1nccc1NC(=O)N(C)Cc1ccccc1O ZINC000156539558 286791105 /nfs/dbraw/zinc/79/11/05/286791105.db2.gz VBZKHXLPPTVOMK-LBPRGKRZSA-N 0 0 314.389 3.224 10 10 DGCERN COc1ccc(O)c(CNC(=O)[C@H]2C[C@H]2C2CCCCC2)c1 ZINC000173580811 228282337 /nfs/dbraw/zinc/28/23/37/228282337.db2.gz CFYDADAEPRJJQE-HOTGVXAUSA-N 0 0 303.402 3.233 10 10 DGCERN Cc1ccc(C(=O)N2CC=C(c3cccs3)CC2)c(O)c1O ZINC000179506512 228351871 /nfs/dbraw/zinc/35/18/71/228351871.db2.gz OCHRZXFMTBYHCM-UHFFFAOYSA-N 0 0 315.394 3.397 10 10 DGCERN COC(=O)/C=C/c1ccc(N2CC[C@H](C)[C@H]2C)c([N+](=O)[O-])c1 ZINC000301491974 277047533 /nfs/dbraw/zinc/04/75/33/277047533.db2.gz OQGWNEVBOATVIW-GAEWNOSXSA-N 0 0 304.346 3.016 10 10 DGCERN CCCOc1ccc(CN2CCO[C@H](c3ccco3)C2)c(O)c1 ZINC000093841683 431916714 /nfs/dbraw/zinc/91/67/14/431916714.db2.gz PXWCWPHBBIBYGK-SFHVURJKSA-N 0 0 317.385 3.348 10 10 DGCERN CCOc1cccc(CN2CCO[C@@H](c3ccc(C)o3)C2)c1O ZINC000093864810 431918192 /nfs/dbraw/zinc/91/81/92/431918192.db2.gz TZPCCMWHTJOBNY-QGZVFWFLSA-N 0 0 317.385 3.266 10 10 DGCERN C[C@H]([NH2+]Cc1cn(C)nc1C(F)(F)F)c1ccc(F)cc1[O-] ZINC000186151653 432563773 /nfs/dbraw/zinc/56/37/73/432563773.db2.gz RGTCKUKYDJLENJ-QMMMGPOBSA-N 0 0 317.286 3.134 10 10 DGCERN C[C@H]([NH2+]CC[C@@H]1C(=O)Nc2ccccc21)c1ccc(F)cc1[O-] ZINC000185878176 533863293 /nfs/dbraw/zinc/86/32/93/533863293.db2.gz DDBQAOSNCSMHPW-NHYWBVRUSA-N 0 0 314.360 3.308 10 10 DGCERN COc1cc(N(C)C[C@H](O)C2CCCCC2)cc(OC)c1OC ZINC000190599661 522622421 /nfs/dbraw/zinc/62/24/21/522622421.db2.gz VXHSYFBAFGPDFQ-HNNXBMFYSA-N 0 0 323.433 3.090 10 10 DGCERN COc1ccc(O)c(CN2CCO[C@@H](c3ccsc3)C2)c1 ZINC000180545314 524741244 /nfs/dbraw/zinc/74/12/44/524741244.db2.gz LBHFOSONUSBWHQ-MRXNPFEDSA-N 0 0 305.399 3.036 10 10 DGCERN Cc1cnn([C@H]2CCC[N@H+](Cc3cccc(Cl)c3[O-])C2)c1 ZINC000180140757 526268146 /nfs/dbraw/zinc/26/81/46/526268146.db2.gz VGGHVJMUJQFXTP-AWEZNQCLSA-N 0 0 305.809 3.388 10 10 DGCERN Cc1cc(CCNC(=O)c2ncoc2C)c(C)n1-c1ccccc1 ZINC000726525011 576030245 /nfs/dbraw/zinc/03/02/45/576030245.db2.gz KSIPUNQBAAHFSS-UHFFFAOYSA-N 0 0 323.396 3.363 10 10 DGCERN Cc1cc(C(=O)N[C@H](C)[C@@H](C)CO)c(C)n1-c1ccccc1C ZINC000151154346 620426927 /nfs/dbraw/zinc/42/69/27/620426927.db2.gz HZLSGBHOCBRMKZ-DZGCQCFKSA-N 0 0 314.429 3.149 10 10 DGCERN CC(C)c1nc2c(n1C)CCN(Cc1cc(Cl)ccc1O)C2 ZINC000123311249 622508040 /nfs/dbraw/zinc/50/80/40/622508040.db2.gz MSOJFBGYPWMAJC-UHFFFAOYSA-N 0 0 319.836 3.461 10 10 DGCERN C[C@@H]1CC[C@H](C(=O)N(C)Cc2ccc(N3CCCCC3)cc2)O1 ZINC000124991311 623265760 /nfs/dbraw/zinc/26/57/60/623265760.db2.gz UJLOEHSQSHMUJA-CRAIPNDOSA-N 0 0 316.445 3.203 10 10 DGCERN Cc1ccccc1-c1nc(CN(C)Cc2ccccc2O)no1 ZINC000128446439 624965102 /nfs/dbraw/zinc/96/51/02/624965102.db2.gz GHVZRMOGDTXFQG-UHFFFAOYSA-N 0 0 309.369 3.383 10 10 DGCERN CN1CCc2cc([C@@H]3Nc4ccccc4C(=O)N3C3CC3)ccc21 ZINC000130148062 625818496 /nfs/dbraw/zinc/81/84/96/625818496.db2.gz CVNZBCRECJQELN-LJQANCHMSA-N 0 0 319.408 3.408 10 10 DGCERN CSCCC(=O)N(Cc1ccco1)Cc1ccccc1O ZINC000173668801 659396354 /nfs/dbraw/zinc/39/63/54/659396354.db2.gz DEOWZCPMLIKXTR-UHFFFAOYSA-N 0 0 305.399 3.267 10 10 DGCERN C[C@H]1CCN(C(=O)c2cccc(O)c2O)[C@H]1c1cccc(F)c1 ZINC000185785032 660242119 /nfs/dbraw/zinc/24/21/19/660242119.db2.gz CAAUELNAGVXHRO-MEDUHNTESA-N 0 0 315.344 3.460 10 10 DGCERN C[C@H](C[NH2+]Cc1cccc(Br)c1[O-])c1ccccn1 ZINC000709612196 660930011 /nfs/dbraw/zinc/93/00/11/660930011.db2.gz WDDSHABDNALCGG-LLVKDONJSA-N 0 0 321.218 3.443 10 10 DGCERN CCC1([NH3+])CCN(Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000714753195 661203492 /nfs/dbraw/zinc/20/34/92/661203492.db2.gz ICXQCXWRTBDNSA-UHFFFAOYSA-N 0 0 303.233 3.402 10 10 DGCERN C[C@@]1(C[NH2+]Cc2cc(Br)cc(F)c2[O-])CC1(F)F ZINC000715823839 661215026 /nfs/dbraw/zinc/21/50/26/661215026.db2.gz ABOFDBWBUSXFPV-NSHDSACASA-N 0 0 324.140 3.429 10 10 DGCERN Cc1cccnc1/C=C/C(=O)NCCCSc1nccs1 ZINC000183621179 656113830 /nfs/dbraw/zinc/11/38/30/656113830.db2.gz JCTDECLLRSMPPU-AATRIKPKSA-N 0 0 319.455 3.158 10 10 DGCERN CC(C)[C@H](C)NC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000053958692 656529631 /nfs/dbraw/zinc/52/96/31/656529631.db2.gz CNCLSGYQEDDCFK-HOCLYGCPSA-N 0 0 320.433 3.127 10 10 DGCERN COc1cccc(CNC(=O)Nc2nc(C(C)C)cs2)c1O ZINC000170791854 659237425 /nfs/dbraw/zinc/23/74/25/659237425.db2.gz FZUKWLBNCHGZRD-UHFFFAOYSA-N 0 0 321.402 3.302 10 10 DGCERN COCc1nc(CN(c2ccc(OC)cc2)[C@H](C)C2CC2)no1 ZINC000182604462 660067198 /nfs/dbraw/zinc/06/71/98/660067198.db2.gz XBFWZPUNRIGTCD-GFCCVEGCSA-N 0 0 317.389 3.030 10 10 DGCERN CCc1ccc(NC(=O)NCc2cccc(OC)c2O)cc1F ZINC000158982260 661881181 /nfs/dbraw/zinc/88/11/81/661881181.db2.gz VRYOQWNOPFHGCP-UHFFFAOYSA-N 0 0 318.348 3.424 10 10 DGCERN COc1cc(C[N@H+](C)Cc2ccc(Cl)nc2)c(O)cc1C ZINC000159721977 661894142 /nfs/dbraw/zinc/89/41/42/661894142.db2.gz IBZPLLQETOWWGU-UHFFFAOYSA-N 0 0 306.793 3.390 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)c2c[nH]nc2C(C)C)cc1 ZINC000193434575 662133926 /nfs/dbraw/zinc/13/39/26/662133926.db2.gz NCAJIDKLATYPQP-UHFFFAOYSA-N 0 0 314.433 3.309 10 10 DGCERN COC(C)(C)[C@@H](C)[NH2+]Cc1cc(Br)cc(F)c1[O-] ZINC000720148148 662302881 /nfs/dbraw/zinc/30/28/81/662302881.db2.gz JMEQFMKQWONIDK-MRVPVSSYSA-N 0 0 320.202 3.197 10 10 DGCERN C[C@@H]([NH2+]Cc1cccc(Br)c1[O-])[C@H]1CCCCO1 ZINC000393685547 685218910 /nfs/dbraw/zinc/21/89/10/685218910.db2.gz VYGZASINIYNAJU-ZWNOBZJWSA-N 0 0 314.223 3.202 10 10 DGCERN C[C@H]([NH2+]Cc1cccc(Br)c1[O-])[C@@H]1CCCCO1 ZINC000393685544 685219322 /nfs/dbraw/zinc/21/93/22/685219322.db2.gz VYGZASINIYNAJU-GWCFXTLKSA-N 0 0 314.223 3.202 10 10 DGCERN c1cc(NCc2ccc(N3CCOCC3)cc2)cc2c1COC2 ZINC000092854690 1176264272 /nfs/dbraw/zinc/26/42/72/1176264272.db2.gz BVUYAFJJWMRRDJ-UHFFFAOYSA-N 0 0 310.397 3.166 10 10 DGCERN Cc1ccc(NC(=O)c2cccc(O)c2O)cc1Br ZINC000126177918 1200501463 /nfs/dbraw/zinc/50/14/63/1200501463.db2.gz MBSZJJWCFAOEGY-UHFFFAOYSA-N 0 0 322.158 3.421 10 10 DGCERN CSC[C@@H](C)[NH2+]Cc1cc(C)cc(Br)c1[O-] ZINC000134750502 1201202852 /nfs/dbraw/zinc/20/28/52/1201202852.db2.gz KOZVZLIKTWGVRI-SECBINFHSA-N 0 0 304.253 3.304 10 10 DGCERN CC(C)Oc1ccc(NC(=O)Cc2ccc(O)c(O)c2)cc1 ZINC000242560304 1203568413 /nfs/dbraw/zinc/56/84/13/1203568413.db2.gz CEFRROMPLGMAAH-UHFFFAOYSA-N 0 0 301.342 3.066 10 10 DGCERN O=C1/C(=C/c2cccc3ccccc23)SC(=S)N1CCO ZINC000016904904 182063983 /nfs/dbraw/zinc/06/39/83/182063983.db2.gz WQEIDDXZUBUEPN-UVTDQMKNSA-N 0 0 315.419 3.033 10 10 DGCERN Nc1ccc(OCC(=O)Nc2ccccc2Br)cc1 ZINC000019265694 182111582 /nfs/dbraw/zinc/11/15/82/182111582.db2.gz MNBPLPPMJWVWJB-UHFFFAOYSA-N 0 0 321.174 3.049 10 10 DGCERN COc1ccc(O)c([C@@H]2CC(c3ccc(Cl)cc3)=NN2)c1 ZINC000020390628 182213822 /nfs/dbraw/zinc/21/38/22/182213822.db2.gz IEILCKOQVATJSS-HNNXBMFYSA-N 0 0 302.761 3.493 10 10 DGCERN CN(C)c1ccc(CN(C)C(=O)CCc2ccccc2O)cc1 ZINC000061075111 184161375 /nfs/dbraw/zinc/16/13/75/184161375.db2.gz VMWXFXBQTAQDOT-UHFFFAOYSA-N 0 0 312.413 3.049 10 10 DGCERN O=C(C(=O)c1cc(F)c(F)c(F)c1)c1cc(F)cc(F)c1 ZINC000167497536 400756293 /nfs/dbraw/zinc/75/62/93/400756293.db2.gz WGXYZHCLOUTGRO-UHFFFAOYSA-N 0 0 300.182 3.448 10 10 DGCERN Nc1ccc(CC(=O)N2CCCC[C@H]2c2nccs2)cc1 ZINC000167097608 228266417 /nfs/dbraw/zinc/26/64/17/228266417.db2.gz MQVXHFGNXHAHDL-AWEZNQCLSA-N 0 0 301.415 3.022 10 10 DGCERN Cc1cc(Cl)cc(CN2CCO[C@@H](c3nccs3)C2)c1O ZINC000180008244 228354407 /nfs/dbraw/zinc/35/44/07/228354407.db2.gz BQWJYWDPVDHLME-CYBMUJFWSA-N 0 0 324.833 3.384 10 10 DGCERN [O-]c1ccc(Cl)c(F)c1C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000191303811 432247582 /nfs/dbraw/zinc/24/75/82/432247582.db2.gz VODRKQMOPSRKSP-UHFFFAOYSA-N 0 0 309.772 3.287 10 10 DGCERN Cn1cc(-c2cc(COc3ccc(N4CCCC4)cc3)on2)cn1 ZINC000184438064 432392681 /nfs/dbraw/zinc/39/26/81/432392681.db2.gz BKJBVBHTBFDYFW-UHFFFAOYSA-N 0 0 324.384 3.254 10 10 DGCERN COc1ccc(N2CCN(C(=O)[C@H](C)CC(C)C)CC2)cc1 ZINC000185008023 432456443 /nfs/dbraw/zinc/45/64/43/432456443.db2.gz QHNXPYGSVYCJFT-OAHLLOKOSA-N 0 0 304.434 3.026 10 10 DGCERN Cc1nnc([C@H](N[C@@H](C)c2ccccc2O)c2ccccc2)[nH]1 ZINC000154166109 432477864 /nfs/dbraw/zinc/47/78/64/432477864.db2.gz UXHGDYVOQICPFB-YVEFUNNKSA-N 0 0 308.385 3.259 10 10 DGCERN CC(=O)[C@@H](C)CCCCC(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000155070007 432537096 /nfs/dbraw/zinc/53/70/96/432537096.db2.gz KTERTDGDTUYNEM-ZDUSSCGKSA-N 0 0 322.424 3.293 10 10 DGCERN C[C@H]1CC[N@H+](Cc2cccc(Cl)c2[O-])C[C@H]1n1ccnc1 ZINC000245863840 432866535 /nfs/dbraw/zinc/86/65/35/432866535.db2.gz PNIDRYUWTMGIGT-SWLSCSKDSA-N 0 0 305.809 3.325 10 10 DGCERN CCc1nc(C2(NCc3cc(F)ccc3O)CCCC2)no1 ZINC000180598941 522244405 /nfs/dbraw/zinc/24/44/05/522244405.db2.gz MTILFKDYQKWUOC-UHFFFAOYSA-N 0 0 305.353 3.036 10 10 DGCERN CC(C)c1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(F)ccc1O ZINC000185685038 528331647 /nfs/dbraw/zinc/33/16/47/528331647.db2.gz XGOYGJCEVKYLHE-FZMZJTMJSA-N 0 0 318.396 3.432 10 10 DGCERN C[C@H]1C[C@H]1CNC(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000731049976 574542545 /nfs/dbraw/zinc/54/25/45/574542545.db2.gz YWQKSTUXIMJVKI-RDJZCZTQSA-N 0 0 315.461 3.378 10 10 DGCERN Cc1cc(C(=O)N[C@H](C)[C@@H](C)CO)c(C)n1-c1cccc(C)c1 ZINC000151809678 620475633 /nfs/dbraw/zinc/47/56/33/620475633.db2.gz CAXRNCHGYQCVQM-DZGCQCFKSA-N 0 0 314.429 3.149 10 10 DGCERN Cc1ccc(CC(=O)NCCCSc2nccs2)s1 ZINC000114375027 621003559 /nfs/dbraw/zinc/00/35/59/621003559.db2.gz NEGPDZUCYOHDGG-UHFFFAOYSA-N 0 0 312.485 3.354 10 10 DGCERN COC(=O)c1sccc1CN(C)c1ccc(OC)c(F)c1 ZINC000121812648 622183698 /nfs/dbraw/zinc/18/36/98/622183698.db2.gz FRNOFBVSWWPXMZ-UHFFFAOYSA-N 0 0 309.362 3.319 10 10 DGCERN Cc1cc(C(=O)NCCc2ccc(O)c(O)c2)c(Cl)cc1F ZINC000122099405 622232458 /nfs/dbraw/zinc/23/24/58/622232458.db2.gz OVIBORFBWCEKPP-UHFFFAOYSA-N 0 0 323.751 3.171 10 10 DGCERN CN1CCc2cc([C@H]3Nc4ccccc4C(=O)N3C3CC3)ccc21 ZINC000130148306 625818892 /nfs/dbraw/zinc/81/88/92/625818892.db2.gz CVNZBCRECJQELN-IBGZPJMESA-N 0 0 319.408 3.408 10 10 DGCERN [O-]c1c(C[NH2+]CCSCC(F)(F)F)ccc(F)c1F ZINC000703358349 660777508 /nfs/dbraw/zinc/77/75/08/660777508.db2.gz OECACTZLGGDZNQ-UHFFFAOYSA-N 0 0 301.280 3.056 10 10 DGCERN Cc1cnc([C@@H](C)NCc2c(O)cccc2Br)o1 ZINC000706821458 660873713 /nfs/dbraw/zinc/87/37/13/660873713.db2.gz HFDBMVINOIILLL-SECBINFHSA-N 0 0 311.179 3.302 10 10 DGCERN CC(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3)c2)c1 ZINC000047192116 655631607 /nfs/dbraw/zinc/63/16/07/655631607.db2.gz NHZNOFHSYOTQOM-UHFFFAOYSA-N 0 0 323.396 3.498 10 10 DGCERN [O-]c1c(C[NH2+]C[C@H]2CCN2Cc2ccccc2)ccc(F)c1F ZINC000716300545 661221709 /nfs/dbraw/zinc/22/17/09/661221709.db2.gz WGWTZHWFOJTSTI-OAHLLOKOSA-N 0 0 318.367 3.035 10 10 DGCERN Cc1ccc(N2C(=O)/C(=C/c3cocn3)SC2=S)cc1 ZINC000191220883 656167176 /nfs/dbraw/zinc/16/71/76/656167176.db2.gz JRXLBOKREYLWBS-SDQBBNPISA-N 0 0 302.380 3.389 10 10 DGCERN CCO[C@@H]1C[C@H]1COC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000193219085 656187403 /nfs/dbraw/zinc/18/74/03/656187403.db2.gz WSRAZOPMHQSUQZ-GOEBONIOSA-N 0 0 314.385 3.071 10 10 DGCERN Cc1ccc(CCCC(=O)NCCc2ccc(O)c(O)c2)cc1 ZINC000156700280 658936287 /nfs/dbraw/zinc/93/62/87/658936287.db2.gz HCKZATDSZOSRDV-UHFFFAOYSA-N 0 0 313.397 3.088 10 10 DGCERN Cc1cc(C(=O)NCc2cccc(C)n2)c(C)n1-c1ccccn1 ZINC000130589332 659890291 /nfs/dbraw/zinc/89/02/91/659890291.db2.gz OXFUAXUFTPQOAN-UHFFFAOYSA-N 0 0 320.396 3.123 10 10 DGCERN C[C@@]1(C(=O)NCCc2ccc(N)cc2)CCCc2ccccc21 ZINC000237582044 659930504 /nfs/dbraw/zinc/93/05/04/659930504.db2.gz MCYFZSHKKLGTIP-HXUWFJFHSA-N 0 0 308.425 3.222 10 10 DGCERN Cc1ccc2[nH]cc(CCC(=O)NCc3ccc(O)c(O)c3)c2c1 ZINC000182531495 660060220 /nfs/dbraw/zinc/06/02/20/660060220.db2.gz VXHWUQRPFHHWAP-UHFFFAOYSA-N 0 0 324.380 3.137 10 10 DGCERN COc1ccc(N(Cc2cc(C)no2)Cc2cc(C)no2)cc1 ZINC000047549721 661878577 /nfs/dbraw/zinc/87/85/77/661878577.db2.gz VWQLHTMIYFGDKY-UHFFFAOYSA-N 0 0 313.357 3.495 10 10 DGCERN CCOC[C@@H](C)OC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000190722804 662041929 /nfs/dbraw/zinc/04/19/29/662041929.db2.gz XKIRGFXSVKGAEJ-CYBMUJFWSA-N 0 0 302.374 3.071 10 10 DGCERN C[C@@H]([NH2+]Cc1cc(Cl)cc(Cl)c1[O-])c1cnn(C)c1 ZINC000387973675 1177869656 /nfs/dbraw/zinc/86/96/56/1177869656.db2.gz ZNJUGGAAPOKXQS-MRVPVSSYSA-N 0 0 300.189 3.283 10 10 DGCERN CSCCC[NH2+]Cc1cc(C)cc(Br)c1[O-] ZINC000134750427 1201202497 /nfs/dbraw/zinc/20/24/97/1201202497.db2.gz JCBHSZRTIVAXBV-UHFFFAOYSA-N 0 0 304.253 3.306 10 10 DGCERN O=C(Cc1ccc(O)c(O)c1)Nc1ccc(Br)cc1 ZINC000244093224 1203606587 /nfs/dbraw/zinc/60/65/87/1203606587.db2.gz UEZHQARDROWGRR-UHFFFAOYSA-N 0 0 322.158 3.042 10 10 DGCERN CN(C)c1ccc(CN2Sc3ccccc3[S@@]2=O)cc1 ZINC000005849233 181289058 /nfs/dbraw/zinc/28/90/58/181289058.db2.gz WTCZLZPKZMIPMC-HXUWFJFHSA-N 0 0 304.440 3.298 10 10 DGCERN Cc1noc([C@H]2CCC[N@H+](Cc3cc(Cl)cc(C)c3O)C2)n1 ZINC000179755914 432070423 /nfs/dbraw/zinc/07/04/23/432070423.db2.gz MXLGBGGAAKXEEZ-LBPRGKRZSA-N 0 0 321.808 3.425 10 10 DGCERN C[C@H](Cc1ccccc1)C(=O)N1CCOc2cc(N(C)C)ccc21 ZINC000173187412 400843659 /nfs/dbraw/zinc/84/36/59/400843659.db2.gz IHCNCUKRJRQZKD-OAHLLOKOSA-N 0 0 324.424 3.357 10 10 DGCERN CN(Cc1ccccc1O)C(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@@H]12 ZINC000246745982 432160948 /nfs/dbraw/zinc/16/09/48/432160948.db2.gz XBZAUOYMKZOTHC-QXAKKESOSA-N 0 0 322.408 3.262 10 10 DGCERN Nc1ccc(CC(=O)N[C@H](c2ccccc2)c2cccnc2)cc1 ZINC000178760616 228346317 /nfs/dbraw/zinc/34/63/17/228346317.db2.gz HWRXBJHEQBUTLT-HXUWFJFHSA-N 0 0 317.392 3.112 10 10 DGCERN Cc1cnc(C)c(N2CC=C(c3c[nH]c4ncccc34)CC2)n1 ZINC000359707160 229383483 /nfs/dbraw/zinc/38/34/83/229383483.db2.gz NMMCTNNMEFDSLJ-UHFFFAOYSA-N 0 0 305.385 3.263 10 10 DGCERN Cc1csc([C@H]2CN(Cc3cc(Cl)ccc3O)CCO2)n1 ZINC000092789995 431911452 /nfs/dbraw/zinc/91/14/52/431911452.db2.gz XPKVLRRCXFJXQJ-CQSZACIVSA-N 0 0 324.833 3.384 10 10 DGCERN CC(C)[C@@H]1C[C@H]1C(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000185471749 432503345 /nfs/dbraw/zinc/50/33/45/432503345.db2.gz YVZYYBUJLLEKGF-YESZJQIVSA-N 0 0 317.429 3.192 10 10 DGCERN C[C@@H]([NH2+]CCCNC(=O)c1cccs1)c1ccc(F)cc1[O-] ZINC000186031565 432555095 /nfs/dbraw/zinc/55/50/95/432555095.db2.gz CICUORWBNLROQK-LLVKDONJSA-N 0 0 322.405 3.064 10 10 DGCERN C[C@@H]1CC[N@H+](Cc2cccc(Cl)c2[O-])C[C@H]1n1ccnc1 ZINC000245863832 432865992 /nfs/dbraw/zinc/86/59/92/432865992.db2.gz PNIDRYUWTMGIGT-IUODEOHRSA-N 0 0 305.809 3.325 10 10 DGCERN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1[NH2+]Cc1cccc(Br)c1[O-] ZINC000527804335 435015542 /nfs/dbraw/zinc/01/55/42/435015542.db2.gz OMIAIDHWCNXVGA-XHSYRHOGSA-N 0 0 314.223 3.056 10 10 DGCERN COc1ccc(N2CCc3nc(-c4ccccn4)ncc3C2)cc1 ZINC000584648322 337380438 /nfs/dbraw/zinc/38/04/38/337380438.db2.gz GCTSBPTZNMIZCY-UHFFFAOYSA-N 0 0 318.380 3.110 10 10 DGCERN Oc1ccccc1CN1CCCC[C@@H]1c1nnc2n1CCCC2 ZINC000179567634 534456441 /nfs/dbraw/zinc/45/64/41/534456441.db2.gz VNDNCVIIYKVEDM-OAHLLOKOSA-N 0 0 312.417 3.047 10 10 DGCERN COc1cc(N(C)C[C@@H](O)C2CCCCC2)cc(OC)c1OC ZINC000190599680 522619677 /nfs/dbraw/zinc/61/96/77/522619677.db2.gz VXHSYFBAFGPDFQ-OAHLLOKOSA-N 0 0 323.433 3.090 10 10 DGCERN Cc1csc([C@@H]2CN(Cc3cc(C)c(C)cc3O)CCO2)n1 ZINC000156511996 526423574 /nfs/dbraw/zinc/42/35/74/526423574.db2.gz HPCYKWPDXRKFPP-INIZCTEOSA-N 0 0 318.442 3.347 10 10 DGCERN CCCCCCOCC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000730769207 574535679 /nfs/dbraw/zinc/53/56/79/574535679.db2.gz BGFJWUSZNZLPCF-UHFFFAOYSA-N 0 0 306.450 3.308 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)CCOCC(C)C)cc1F ZINC000731347221 574547598 /nfs/dbraw/zinc/54/75/98/574547598.db2.gz QTPMSOHBTYJSFR-UHFFFAOYSA-N 0 0 324.440 3.351 10 10 DGCERN C[C@@H]1CN(C(=O)C2=CC(=O)CS2)C[C@H](c2ccccc2)O1 ZINC000731871063 574560635 /nfs/dbraw/zinc/56/06/35/574560635.db2.gz DAWJXXCFHAXUGG-BXUZGUMPSA-N 0 0 303.383 3.056 10 10 DGCERN COc1cccc(NC(=S)NNc2cccc(F)c2F)c1 ZINC000743005145 575028816 /nfs/dbraw/zinc/02/88/16/575028816.db2.gz OKRAXSLYQLQQHU-UHFFFAOYSA-N 0 0 309.341 3.287 10 10 DGCERN C[C@H](Cc1ccccc1)C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000112009595 620785055 /nfs/dbraw/zinc/78/50/55/620785055.db2.gz USCPKNAAGVHYAF-CQSZACIVSA-N 0 0 314.404 3.387 10 10 DGCERN C[C@H](NCc1c(O)cccc1Br)c1cscn1 ZINC000706804729 660873463 /nfs/dbraw/zinc/87/34/63/660873463.db2.gz NZEKRPPALLDRLR-QMMMGPOBSA-N 0 0 313.220 3.462 10 10 DGCERN COC1CC([NH2+]Cc2cc(Cl)cc(Br)c2[O-])C1 ZINC000708057340 660917079 /nfs/dbraw/zinc/91/70/79/660917079.db2.gz UBWRPQPAAANZDU-UHFFFAOYSA-N 0 0 320.614 3.075 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)N(C)C2CCC2)cc1F ZINC000074163065 660952688 /nfs/dbraw/zinc/95/26/88/660952688.db2.gz ANYAXSAFCBKSRJ-UHFFFAOYSA-N 0 0 307.413 3.366 10 10 DGCERN Cc1ccc(C(=O)N(C)Cc2ccc(Cl)cc2)c(O)c1O ZINC000177659050 655611776 /nfs/dbraw/zinc/61/17/76/655611776.db2.gz ADRRIJGWMLILQM-UHFFFAOYSA-N 0 0 305.761 3.332 10 10 DGCERN COC(=O)[C@@H](NCc1cc(Cl)ccc1O)c1ccccc1 ZINC000050506548 655793410 /nfs/dbraw/zinc/79/34/10/655793410.db2.gz MLARMFSMMANVOA-HNNXBMFYSA-N 0 0 305.761 3.050 10 10 DGCERN O=C(/C=C\c1ccccc1Cl)NCCc1ccc(O)c(O)c1 ZINC000255881745 655947532 /nfs/dbraw/zinc/94/75/32/655947532.db2.gz PNADMLIHXJLYDJ-VURMDHGXSA-N 0 0 317.772 3.123 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)N[C@@H](C)C2CCCC2)c1 ZINC000172194435 659324451 /nfs/dbraw/zinc/32/44/51/659324451.db2.gz HDWSXHJRQAAOOJ-NWDGAFQWSA-N 0 0 306.406 3.340 10 10 DGCERN Cc1cnc([C@@H](C)NCc2cc(Br)ccc2O)o1 ZINC000231532308 659390649 /nfs/dbraw/zinc/39/06/49/659390649.db2.gz GBMGOUBRRDHKOE-SECBINFHSA-N 0 0 311.179 3.302 10 10 DGCERN CCN(Cc1ccc(N(C)C)cc1)C(=O)NCC1(C)CCC1 ZINC000174999780 659914578 /nfs/dbraw/zinc/91/45/78/659914578.db2.gz VZWYCWBNFCKJBV-UHFFFAOYSA-N 0 0 303.450 3.474 10 10 DGCERN Cc1ccc2c(c1)[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](C)C2 ZINC000183167971 660103745 /nfs/dbraw/zinc/10/37/45/660103745.db2.gz IPDPTYKAHJUYSC-NLQMSXMLSA-N 0 0 323.392 3.469 10 10 DGCERN COc1cccc(CNC(=O)C/C=C/c2ccc(C)cc2)c1O ZINC000155740617 661851998 /nfs/dbraw/zinc/85/19/98/661851998.db2.gz KWGRUSPHKJGNIY-HWKANZROSA-N 0 0 311.381 3.429 10 10 DGCERN CCc1noc(C)c1NC(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000155745356 661852092 /nfs/dbraw/zinc/85/20/92/661852092.db2.gz RAHVEBLWEIWTLA-UHFFFAOYSA-N 0 0 320.368 3.072 10 10 DGCERN CCc1oc(C(=O)N(C)Cc2ccc(N(C)C)cc2)cc1C ZINC000160001052 661899161 /nfs/dbraw/zinc/89/91/61/661899161.db2.gz CUYSESDILBOSRY-UHFFFAOYSA-N 0 0 300.402 3.489 10 10 DGCERN CCCOc1nc(C)ccc1C(=O)N(C)Cc1ccccc1O ZINC000189364401 661976392 /nfs/dbraw/zinc/97/63/92/661976392.db2.gz OAYICBVTSQXKSN-UHFFFAOYSA-N 0 0 314.385 3.157 10 10 DGCERN CN1CCCc2cc(CNC(=O)N3CCCC3(C)C)ccc21 ZINC000077522096 662030197 /nfs/dbraw/zinc/03/01/97/662030197.db2.gz IKLPIXNJBPRUBB-UHFFFAOYSA-N 0 0 301.434 3.153 10 10 DGCERN Cc1nc(CC2CC2)sc1C(=O)N(C)Cc1ccccc1O ZINC000190639911 662039283 /nfs/dbraw/zinc/03/92/83/662039283.db2.gz ASRLTWQPQPJDFA-UHFFFAOYSA-N 0 0 316.426 3.382 10 10 DGCERN CCCn1nccc1NC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000079988658 662126997 /nfs/dbraw/zinc/12/69/97/662126997.db2.gz NEXMPZPLZNHLDF-UHFFFAOYSA-N 0 0 323.400 3.348 10 10 DGCERN CCc1nnc(CSc2ncc(-c3ccccc3)n2C)n1C ZINC000194679353 662171401 /nfs/dbraw/zinc/17/14/01/662171401.db2.gz NEIUTAKWHBXPPM-UHFFFAOYSA-N 0 0 313.430 3.070 10 10 DGCERN Fc1cc(-c2nc(-c3cnccn3)no2)ccc1-n1cccc1 ZINC000084508088 662201147 /nfs/dbraw/zinc/20/11/47/662201147.db2.gz YXLZNWWRLHVGSU-UHFFFAOYSA-N 0 0 307.288 3.123 10 10 DGCERN CC1(C)SC[C@@H]1[NH2+]Cc1cccc(Br)c1[O-] ZINC000390501733 685202603 /nfs/dbraw/zinc/20/26/03/685202603.db2.gz UYNWYMHQEULBRZ-JTQLQIEISA-N 0 0 302.237 3.138 10 10 DGCERN Cc1cc(CNC(=O)c2ccncc2)c(C)n1-c1ccccc1 ZINC000062577257 1195254628 /nfs/dbraw/zinc/25/46/28/1195254628.db2.gz DVURPCOQPKVRMG-UHFFFAOYSA-N 0 0 305.381 3.419 10 10 DGCERN CCC[NH2+]Cc1cc(Br)cc(Br)c1[O-] ZINC000076276346 1196468769 /nfs/dbraw/zinc/46/87/69/1196468769.db2.gz KZBAYUGNNMBDMF-UHFFFAOYSA-N 0 0 323.028 3.417 10 10 DGCERN COc1cccc(CNC(=O)/C(C)=C\c2ccc(C)cc2)c1O ZINC000588401422 1082143266 /nfs/dbraw/zinc/14/32/66/1082143266.db2.gz USPAHFDSVJKDEE-KAMYIIQDSA-N 0 0 311.381 3.429 10 10 DGCERN [O-]c1c(F)cc(Br)cc1C[NH2+]CC1=CCCC1 ZINC000715724240 1090901763 /nfs/dbraw/zinc/90/17/63/1090901763.db2.gz ZNONDAYSLJIPOV-UHFFFAOYSA-N 0 0 300.171 3.494 10 10 DGCERN Cc1cccnc1CC[NH2+]Cc1cccc(Br)c1[O-] ZINC000404626191 1094263075 /nfs/dbraw/zinc/26/30/75/1094263075.db2.gz RMWKZBYCLCBVGG-UHFFFAOYSA-N 0 0 321.218 3.190 10 10 DGCERN C[C@H](Cc1ccsc1)N(C)C(=O)/C=C\c1ccc(O)c(O)c1 ZINC000588406948 1108176362 /nfs/dbraw/zinc/17/63/62/1108176362.db2.gz UIEYUFXCRTWGAV-TXNVCOODSA-N 0 0 317.410 3.262 10 10 DGCERN Nc1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000001843074 180898487 /nfs/dbraw/zinc/89/84/87/180898487.db2.gz GIIGAFADHXYOPM-UHFFFAOYSA-N 0 0 324.380 3.114 10 10 in-man DGCERN CCCN(Cc1nnc(C(C)C)n1C)Cc1ccccc1O ZINC000170779133 432080467 /nfs/dbraw/zinc/08/04/67/432080467.db2.gz LBNZOAQWMKFUCC-UHFFFAOYSA-N 0 0 302.422 3.056 10 10 DGCERN NC(=O)c1cccc2c1N[C@H](c1ccc(O)cc1O)[C@H]1CC=C[C@H]21 ZINC000013639715 181872059 /nfs/dbraw/zinc/87/20/59/181872059.db2.gz UFCFBSXOMZUVDV-PRXAMGSTSA-N 0 0 322.364 3.023 10 10 DGCERN COc1cc(C=C2SC(=S)NC2=O)ccc1OCC(C)C ZINC000016575351 182049753 /nfs/dbraw/zinc/04/97/53/182049753.db2.gz KYEACSSHWLSCBK-QPEQYQDCSA-N 0 0 323.439 3.219 10 10 DGCERN C[C@@H]([NH2+]CCCNC(=O)OC(C)(C)C)c1ccc(F)cc1[O-] ZINC000185340533 533382919 /nfs/dbraw/zinc/38/29/19/533382919.db2.gz BYCUHZISWLRGPX-LLVKDONJSA-N 0 0 312.385 3.097 10 10 DGCERN Cc1ccc(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c(O)c1O ZINC000179409562 292074221 /nfs/dbraw/zinc/07/42/21/292074221.db2.gz HOGYCNUBOLDBSV-VHSXEESVSA-N 0 0 317.307 3.257 10 10 DGCERN CC1(C)OC(=O)C(=Cc2cc(Cl)ccc2Cl)C(=O)O1 ZINC000584614749 400086168 /nfs/dbraw/zinc/08/61/68/400086168.db2.gz HNEOJSAPRQGUKH-UHFFFAOYSA-N 0 0 301.125 3.213 10 10 DGCERN CCc1nc(Br)cc(Sc2nccs2)n1 ZINC000160895520 400736590 /nfs/dbraw/zinc/73/65/90/400736590.db2.gz GJGFUYCUIYEOOC-UHFFFAOYSA-N 0 0 302.222 3.409 10 10 DGCERN Cc1cc(Cl)cc(CN2CCO[C@H](c3nccs3)C2)c1O ZINC000180008225 228353837 /nfs/dbraw/zinc/35/38/37/228353837.db2.gz BQWJYWDPVDHLME-ZDUSSCGKSA-N 0 0 324.833 3.384 10 10 DGCERN COc1cccc(CNC(=O)[C@H]2C[C@H]2C2CCCCC2)c1O ZINC000175930451 432478346 /nfs/dbraw/zinc/47/83/46/432478346.db2.gz HQQVSIPPFSCIFS-GJZGRUSLSA-N 0 0 303.402 3.233 10 10 DGCERN CCC[C@H](NCc1cc(OC)ccc1O)C(=O)OC(C)(C)C ZINC000154862505 432526697 /nfs/dbraw/zinc/52/66/97/432526697.db2.gz BXPJVQCWUWBYLD-AWEZNQCLSA-N 0 0 309.406 3.001 10 10 DGCERN CCO[C@@H]1C[C@H]([NH2+][C@@H](C)c2ccc(F)cc2[O-])C12CCOCC2 ZINC000186318444 432582090 /nfs/dbraw/zinc/58/20/90/432582090.db2.gz MIYXPIWMMFSLGS-AFAVFJNCSA-N 0 0 323.408 3.156 10 10 DGCERN CC(=O)c1cc(Cl)cc(CN2CCO[C@H]3CCC[C@H]32)c1O ZINC000227156246 432710350 /nfs/dbraw/zinc/71/03/50/432710350.db2.gz KPVKPOHRXDEQQL-CABCVRRESA-N 0 0 309.793 3.002 10 10 DGCERN CN(C)c1ccc(CNC(=O)N2CCCC23CCC3)cc1F ZINC000373114510 433096747 /nfs/dbraw/zinc/09/67/47/433096747.db2.gz ANKZOKWIQZPFJX-UHFFFAOYSA-N 0 0 305.397 3.120 10 10 DGCERN C[C@H]([NH2+][C@@H](C)c1ccc(F)c(F)c1[O-])c1nnc2n1CCCC2 ZINC000187738903 337269709 /nfs/dbraw/zinc/26/97/09/337269709.db2.gz PNVROBRFAKPNIE-UWVGGRQHSA-N 0 0 322.359 3.010 10 10 DGCERN C[C@H]([NH2+]C1CCN(c2ccccn2)CC1)c1ccc(F)cc1[O-] ZINC000170789082 533813347 /nfs/dbraw/zinc/81/33/47/533813347.db2.gz UJRBWRZPZQTBHG-ZDUSSCGKSA-N 0 0 315.392 3.246 10 10 DGCERN C[C@H]([NH2+]CCCNC(=O)OC(C)(C)C)c1ccc(F)cc1[O-] ZINC000185340512 533852108 /nfs/dbraw/zinc/85/21/08/533852108.db2.gz BYCUHZISWLRGPX-NSHDSACASA-N 0 0 312.385 3.097 10 10 DGCERN C[C@H](N[C@@H](C)c1ccc(N(C)C)cc1)c1nnc2n1CCCC2 ZINC000130886651 518183384 /nfs/dbraw/zinc/18/33/84/518183384.db2.gz RVORDTJWYFMRPH-KBPBESRZSA-N 0 0 313.449 3.092 10 10 DGCERN CCc1nc(C2(NCc3cccc(C)c3O)CCCC2)no1 ZINC000181794758 522242392 /nfs/dbraw/zinc/24/23/92/522242392.db2.gz ZNXAIFXEIXDJPJ-UHFFFAOYSA-N 0 0 301.390 3.205 10 10 DGCERN CCCCCCOCC(=O)NCc1ccc2c(c1)CCCN2C ZINC000730748685 574535126 /nfs/dbraw/zinc/53/51/26/574535126.db2.gz HRNKFVFEFKTZFC-UHFFFAOYSA-N 0 0 318.461 3.282 10 10 DGCERN C[C@@H]1C[C@H]1CNC(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000731049977 574542556 /nfs/dbraw/zinc/54/25/56/574542556.db2.gz YWQKSTUXIMJVKI-WBVHZDCISA-N 0 0 315.461 3.378 10 10 DGCERN Cc1cc(C(=O)N[C@@H](C)[C@@H](C)CO)c(C)n1-c1ccccc1C ZINC000151154288 620426835 /nfs/dbraw/zinc/42/68/35/620426835.db2.gz HZLSGBHOCBRMKZ-ZFWWWQNUSA-N 0 0 314.429 3.149 10 10 DGCERN CSCCCCNC(=O)NCCCSc1nccs1 ZINC000153737766 620597992 /nfs/dbraw/zinc/59/79/92/620597992.db2.gz PZHBVKYOSYBFKG-UHFFFAOYSA-N 0 0 319.521 3.068 10 10 DGCERN CN(C)c1ccc(CNC(=O)Cc2cnc3ccccc3c2)cc1 ZINC000118758950 621555723 /nfs/dbraw/zinc/55/57/23/621555723.db2.gz NDDOOMPMMURNPJ-UHFFFAOYSA-N 0 0 319.408 3.160 10 10 DGCERN CN(Cc1nc(C2CCCC2)no1)c1ccc2c(c1)OCO2 ZINC000121235721 622163863 /nfs/dbraw/zinc/16/38/63/622163863.db2.gz WLXNILJZKMCHRV-UHFFFAOYSA-N 0 0 301.346 3.092 10 10 DGCERN CC(=O)c1cc(F)cc(CN(CCCO)c2ccccc2)c1O ZINC000132451694 626720273 /nfs/dbraw/zinc/72/02/73/626720273.db2.gz PRBIUTMMFOZADP-UHFFFAOYSA-N 0 0 317.360 3.123 10 10 DGCERN C[C@H]([NH2+]CCOc1ccc(C#N)cc1)c1ccc(F)cc1[O-] ZINC000186080129 660265231 /nfs/dbraw/zinc/26/52/31/660265231.db2.gz HFXNBEAHVAUXNI-LBPRGKRZSA-N 0 0 300.333 3.133 10 10 DGCERN C[C@@H]1CC[C@H](C)N(C(=O)NCc2ccc(N(C)C)c(F)c2)C1 ZINC000073915655 660574911 /nfs/dbraw/zinc/57/49/11/660574911.db2.gz GGBJZWTZQFZMCV-OLZOCXBDSA-N 0 0 307.413 3.222 10 10 DGCERN COc1cccc(F)c1[C@H](C)NC(=O)c1ccc(C)c(O)c1O ZINC000179520369 655907940 /nfs/dbraw/zinc/90/79/40/655907940.db2.gz LWFUIGOIJSJQKK-JTQLQIEISA-N 0 0 319.332 3.045 10 10 DGCERN Cc1cccc(CNCc2ncc(Br)s2)c1O ZINC000714927347 661204931 /nfs/dbraw/zinc/20/49/31/661204931.db2.gz QQRCPIILACPZJB-UHFFFAOYSA-N 0 0 313.220 3.209 10 10 DGCERN C[C@H]1CO[C@H](c2ccccc2)CN1Cc1cc(F)ccc1O ZINC000180059414 656090101 /nfs/dbraw/zinc/09/01/01/656090101.db2.gz OJZRWDUHNXSLIW-UGSOOPFHSA-N 0 0 301.361 3.493 10 10 DGCERN Cc1ccc(C)n1-c1ccc(C(=O)N(C)c2nncs2)cc1 ZINC000184322335 656118505 /nfs/dbraw/zinc/11/85/05/656118505.db2.gz UGIMONKXFFBLBN-UHFFFAOYSA-N 0 0 312.398 3.222 10 10 DGCERN CCC(CC)NC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000053955427 656502877 /nfs/dbraw/zinc/50/28/77/656502877.db2.gz DQUXSRPCKOEHOJ-INIZCTEOSA-N 0 0 320.433 3.271 10 10 DGCERN Cc1nc2ccccc2nc1CN(C)c1ccc2c(c1)OCO2 ZINC000178878813 657094163 /nfs/dbraw/zinc/09/41/63/657094163.db2.gz WKIJPCDYWQSFLG-UHFFFAOYSA-N 0 0 307.353 3.303 10 10 DGCERN COC(C)(C)C(=O)NCc1ccc(N(C)C2CCCCC2)cc1 ZINC000171599362 659289735 /nfs/dbraw/zinc/28/97/35/659289735.db2.gz GZPZJPRMGMUIFV-UHFFFAOYSA-N 0 0 318.461 3.497 10 10 DGCERN COC[C@H](C)NC(=O)c1cc(C)n(-c2ccccc2C)c1C ZINC000068968530 659970979 /nfs/dbraw/zinc/97/09/79/659970979.db2.gz KKMWVPLVNYNNTI-ZDUSSCGKSA-N 0 0 300.402 3.167 10 10 DGCERN Cc1ccc([C@H](C)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1F ZINC000181182403 659985931 /nfs/dbraw/zinc/98/59/31/659985931.db2.gz YYUZPIRLAULXIA-ZCRIDZFUSA-N 0 0 315.344 3.436 10 10 DGCERN [O-]c1c(Br)cccc1C[NH2+][C@H]1COc2ccccc21 ZINC000070070144 660036226 /nfs/dbraw/zinc/03/62/26/660036226.db2.gz FOTHMUPJNIVFTP-ZDUSSCGKSA-N 0 0 320.186 3.378 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)c2ccc(COC)o2)cc1 ZINC000193747417 662147030 /nfs/dbraw/zinc/14/70/30/662147030.db2.gz KOLICKWDNKYCTR-UHFFFAOYSA-N 0 0 316.401 3.202 10 10 DGCERN COc1cc(Cl)cc(CN[C@H](C)c2nnc(C)s2)c1O ZINC000391868020 1197715253 /nfs/dbraw/zinc/71/52/53/1197715253.db2.gz WPBGCZFYJUMPJW-SSDOTTSWSA-N 0 0 313.810 3.065 10 10 DGCERN CS[C@@H](C)C[NH2+]Cc1cc(C)cc(Br)c1[O-] ZINC000134751350 1201202900 /nfs/dbraw/zinc/20/29/00/1201202900.db2.gz VANGLNZXNRGVAX-VIFPVBQESA-N 0 0 304.253 3.304 10 10 DGCERN OCCc1cccc(NCc2c(O)cccc2Br)c1 ZINC000706831875 1082144374 /nfs/dbraw/zinc/14/43/74/1082144374.db2.gz RUPKJMHFRRWEPX-UHFFFAOYSA-N 0 0 322.202 3.302 10 10 DGCERN Cc1nc2cc(NC(=O)/C=C\c3ccc(O)c(O)c3)ccc2o1 ZINC000588403313 1082146736 /nfs/dbraw/zinc/14/67/36/1082146736.db2.gz DMRNEOZBQHSAHJ-CLTKARDFSA-N 0 0 310.309 3.199 10 10 DGCERN C[C@H](C[NH2+]Cc1cc(Br)cc(F)c1[O-])C1CC1 ZINC000715746559 1090946563 /nfs/dbraw/zinc/94/65/63/1090946563.db2.gz REGKAQSIVMRGKD-MRVPVSSYSA-N 0 0 302.187 3.430 10 10 DGCERN [O-]c1c(F)cc(Br)cc1C[NH2+]C/C=C\C1CC1 ZINC000715805505 1091009468 /nfs/dbraw/zinc/00/94/68/1091009468.db2.gz XGDCXGCWWILYPS-UPHRSURJSA-N 0 0 300.171 3.350 10 10 DGCERN Cc1csc([C@@H]2CN(Cc3cc(C)ccc3O)CCO2)n1 ZINC000092790242 185341447 /nfs/dbraw/zinc/34/14/47/185341447.db2.gz JBHIKFCEDDQJFU-HNNXBMFYSA-N 0 0 304.415 3.039 10 10 DGCERN CN(C)c1ccc([C@@H]2CC(c3ccccc3)=NN2C(N)=S)cc1 ZINC000072413043 191155079 /nfs/dbraw/zinc/15/50/79/191155079.db2.gz JYKCBDMBZFRJBB-KRWDZBQOSA-N 0 0 324.453 3.147 10 10 DGCERN Cc1ccccc1C1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)O1 ZINC000000190756 180720518 /nfs/dbraw/zinc/72/05/18/180720518.db2.gz AAYQMMAZEMDYGI-SFQUDFHCSA-N 0 0 306.365 3.406 10 10 DGCERN CC(C)c1ccc(/C=C2\SC(=S)N(CCO)C2=O)cc1 ZINC000016904844 182063894 /nfs/dbraw/zinc/06/38/94/182063894.db2.gz UHQMOHPNUPTJRO-LCYFTJDESA-N 0 0 307.440 3.004 10 10 DGCERN COc1ccc2c(c1)CCN2Cc1nccn1CC(F)(F)F ZINC000171381761 432129431 /nfs/dbraw/zinc/12/94/31/432129431.db2.gz DEFAZVOHQCVGBD-UHFFFAOYSA-N 0 0 311.307 3.017 10 10 DGCERN C[C@H](OCc1ccccc1Cl)C(=O)Nc1ccc(N)cc1 ZINC000020009288 182176758 /nfs/dbraw/zinc/17/67/58/182176758.db2.gz KCQHFBQQROIWLG-NSHDSACASA-N 0 0 304.777 3.466 10 10 DGCERN C[C@@H](OCc1ccccc1Cl)C(=O)Nc1ccc(N)cc1 ZINC000020009285 182177039 /nfs/dbraw/zinc/17/70/39/182177039.db2.gz KCQHFBQQROIWLG-LLVKDONJSA-N 0 0 304.777 3.466 10 10 DGCERN CC(C)c1nnc(NC(=O)/C=C/c2ccc(N(C)C)cc2)s1 ZINC000021669669 182283477 /nfs/dbraw/zinc/28/34/77/182283477.db2.gz ANZXZUFAZFVFPZ-JXMROGBWSA-N 0 0 316.430 3.379 10 10 DGCERN Cc1csc([C@H]2COCCN2Cc2cc(Cl)ccc2O)n1 ZINC000190412607 432154043 /nfs/dbraw/zinc/15/40/43/432154043.db2.gz VCSSTHCQKSANHX-CYBMUJFWSA-N 0 0 324.833 3.384 10 10 DGCERN c1ccc(-c2cnc(CNCc3ccc4c(c3)CCO4)nc2)cc1 ZINC000185872525 228399692 /nfs/dbraw/zinc/39/96/92/228399692.db2.gz ISDDFDHGTKQRIZ-UHFFFAOYSA-N 0 0 317.392 3.368 10 10 DGCERN CN(Cc1ccccc1O)C(=O)NC[C@H]1[C@@H]2c3ccccc3C[C@H]12 ZINC000247653343 432244657 /nfs/dbraw/zinc/24/46/57/432244657.db2.gz WRRHTINZKVBPJV-ZHALLVOQSA-N 0 0 322.408 3.120 10 10 DGCERN Cc1nc([C@@H](NCc2ccccc2O)c2ccccc2F)no1 ZINC000114773731 431414472 /nfs/dbraw/zinc/41/44/72/431414472.db2.gz HCTIUXSRACTANL-INIZCTEOSA-N 0 0 313.332 3.102 10 10 DGCERN CC(=O)[C@@H](C)CCCCC(=O)NCc1ccc(N(C)C)cc1 ZINC000153657314 432429471 /nfs/dbraw/zinc/42/94/71/432429471.db2.gz DPFSBZLJDJWZPL-AWEZNQCLSA-N 0 0 304.434 3.154 10 10 DGCERN CC[C@@H](C)[C@@H](NC(=O)c1ccccc1C(=O)N=N)C(=O)C=NN ZINC000575116337 435006228 /nfs/dbraw/zinc/00/62/28/435006228.db2.gz UIKXJFWUZGAGQF-FVZBAEAFSA-N 0 0 317.349 3.433 10 10 DGCERN COc1ccccc1-c1c(N)oc2c1C(=O)c1ccccc1C2=O ZINC000584655285 337377877 /nfs/dbraw/zinc/37/78/77/337377877.db2.gz FVCPKKFMPTZZDG-UHFFFAOYSA-N 0 0 319.316 3.313 10 10 DGCERN CCOC(=O)[C@@H](N=Nc1cccnc1)C(=O)c1ccc(F)cc1 ZINC000584661055 337378234 /nfs/dbraw/zinc/37/82/34/337378234.db2.gz KMQKFIQQRJXOEE-YISVQYQQSA-N 0 0 315.304 3.119 10 10 DGCERN CC[C@@H](C)[C@@H](NC(=O)c1ccccc1C(=O)N=N)C(=O)C=NN ZINC000575116338 341778853 /nfs/dbraw/zinc/77/88/53/341778853.db2.gz UIKXJFWUZGAGQF-VPUMFLGQSA-N 0 0 317.349 3.433 10 10 DGCERN COc1cc(Cl)cc(CN2CCO[C@H]3CCCC[C@@H]32)c1O ZINC000184681924 533951973 /nfs/dbraw/zinc/95/19/73/533951973.db2.gz OHEMTXLBEIOJFJ-KBPBESRZSA-N 0 0 311.809 3.198 10 10 DGCERN CN(Cc1nc2c(s1)CCCC2)Cc1cc(F)ccc1O ZINC000180139093 523558230 /nfs/dbraw/zinc/55/82/30/523558230.db2.gz GLILCYJQLFAICU-UHFFFAOYSA-N 0 0 306.406 3.499 10 10 DGCERN Cc1cc(C(=O)NCC2(C)COC2)c(C)n1-c1ccccc1C ZINC000112693703 526265250 /nfs/dbraw/zinc/26/52/50/526265250.db2.gz MESGROFSEUDAPA-UHFFFAOYSA-N 0 0 312.413 3.169 10 10 DGCERN CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000185683896 528331869 /nfs/dbraw/zinc/33/18/69/528331869.db2.gz JAYPRKSLQLJLFR-FZMZJTMJSA-N 0 0 318.396 3.432 10 10 DGCERN Cc1cc(CCNC(=O)C2=COCCC2)c(C)n1-c1ccccc1 ZINC000730770163 574535613 /nfs/dbraw/zinc/53/56/13/574535613.db2.gz WLYPSTNJNWOPRP-UHFFFAOYSA-N 0 0 324.424 3.447 10 10 DGCERN C[C@@H]1C[C@@H]1CNC(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000731049975 574542687 /nfs/dbraw/zinc/54/26/87/574542687.db2.gz YWQKSTUXIMJVKI-NVXWUHKLSA-N 0 0 315.461 3.378 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)NC[C@H]2C[C@H]2C)cc1F ZINC000731364181 574547815 /nfs/dbraw/zinc/54/78/15/574547815.db2.gz SOTWTUMOMPFHEF-TZMCWYRMSA-N 0 0 307.413 3.127 10 10 DGCERN Cc1ccccc1NNC(=S)Nc1ccc2c(c1)OCO2 ZINC000735233560 574692057 /nfs/dbraw/zinc/69/20/57/574692057.db2.gz DUYJFRILLOGPOU-UHFFFAOYSA-N 0 0 301.371 3.037 10 10 DGCERN Cc1cc(C(=O)N[C@H](C)[C@H](C)CO)c(C)n1-c1ccccc1C ZINC000151154459 620426918 /nfs/dbraw/zinc/42/69/18/620426918.db2.gz HZLSGBHOCBRMKZ-UKRRQHHQSA-N 0 0 314.429 3.149 10 10 DGCERN O=C(/C=C/c1ccc(Br)o1)NCc1ccccc1O ZINC000701133679 660656630 /nfs/dbraw/zinc/65/66/30/660656630.db2.gz WCYUZFPYBNVWFF-SOFGYWHQSA-N 0 0 322.158 3.077 10 10 DGCERN [O-]c1c(Br)cccc1C[NH2+]CC[C@@H]1CC1(F)F ZINC000701935020 660693118 /nfs/dbraw/zinc/69/31/18/660693118.db2.gz COSZEMQVTQILBB-SECBINFHSA-N 0 0 306.150 3.290 10 10 DGCERN COc1ccc(O)c(CNC(=O)C/C=C/c2cccc(F)c2)c1 ZINC000176871136 655859037 /nfs/dbraw/zinc/85/90/37/655859037.db2.gz QUHPLIZOJDBIES-HWKANZROSA-N 0 0 315.344 3.260 10 10 DGCERN COC(=O)/C=C\c1ccc(N2Cc3ccccc3C2)c([N+](=O)[O-])c1 ZINC000255732124 655892628 /nfs/dbraw/zinc/89/26/28/655892628.db2.gz DXTZAOHASKRBBR-CLFYSBASSA-N 0 0 324.336 3.301 10 10 DGCERN CCCN(Cc1ccccc1O)C(=O)NCCCCSC ZINC000077622818 655952816 /nfs/dbraw/zinc/95/28/16/655952816.db2.gz TWWDQRKANDGHEG-UHFFFAOYSA-N 0 0 310.463 3.457 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000054056248 656656559 /nfs/dbraw/zinc/65/65/59/656656559.db2.gz BYSIXLMBFKLPCL-KBPBESRZSA-N 0 0 318.442 3.405 10 10 DGCERN COc1c(C)cc(CN(C)C(=O)Cc2ccc(N)cc2)cc1C ZINC000237127338 657143512 /nfs/dbraw/zinc/14/35/12/657143512.db2.gz VANYGROLGJFMGC-UHFFFAOYSA-N 0 0 312.413 3.095 10 10 DGCERN CCOc1cccc(NCCc2ccc(N)cc2)c1[N+](=O)[O-] ZINC000262071677 657310395 /nfs/dbraw/zinc/31/03/95/657310395.db2.gz GCIWCIWCZTYNCV-UHFFFAOYSA-N 0 0 301.346 3.230 10 10 DGCERN CC(C)Cn1ccnc1CN[C@H](C)c1ccc(N(C)C)cc1 ZINC000164779882 658945481 /nfs/dbraw/zinc/94/54/81/658945481.db2.gz ROYWCDYABVWFTL-OAHLLOKOSA-N 0 0 300.450 3.456 10 10 DGCERN O=C(/C=C/c1ccccc1Cl)NCCc1ccc(O)c(O)c1 ZINC000157959957 659127794 /nfs/dbraw/zinc/12/77/94/659127794.db2.gz PNADMLIHXJLYDJ-SOFGYWHQSA-N 0 0 317.772 3.123 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)NCCC2CCCC2)c1 ZINC000171733471 659295385 /nfs/dbraw/zinc/29/53/85/659295385.db2.gz YSUYEAQHJQBASI-LBPRGKRZSA-N 0 0 306.406 3.341 10 10 DGCERN COc1ccc(O)c(CNC(=O)Nc2nc(C(C)C)cs2)c1 ZINC000172019417 659310704 /nfs/dbraw/zinc/31/07/04/659310704.db2.gz UZSMNILPMGFWNV-UHFFFAOYSA-N 0 0 321.402 3.302 10 10 DGCERN Cc1ccc(CC(=O)NCc2c(O)ccc3c2CCCC3)s1 ZINC000174519901 659437591 /nfs/dbraw/zinc/43/75/91/659437591.db2.gz QUXIBWSHUVSGAI-UHFFFAOYSA-N 0 0 315.438 3.500 10 10 DGCERN Cc1cc(C(=O)O[C@@H](C)[C@H]2CCOC2)c(C)n1-c1ccccn1 ZINC000175253167 659918218 /nfs/dbraw/zinc/91/82/18/659918218.db2.gz PRTUOXLVSPGQMJ-GJZGRUSLSA-N 0 0 314.385 3.071 10 10 DGCERN Cc1ccc2ncnc(N[C@H](C)Cc3ccc(O)c(O)c3)c2c1 ZINC000183599288 660125203 /nfs/dbraw/zinc/12/52/03/660125203.db2.gz WDADHGQLPCGSRU-GFCCVEGCSA-N 0 0 309.369 3.393 10 10 DGCERN CC1(C)CC[C@H](C[NH2+]Cc2cccc(Br)c2[O-])O1 ZINC000189728273 661989038 /nfs/dbraw/zinc/98/90/38/661989038.db2.gz RULPSZVBYOGNOO-LLVKDONJSA-N 0 0 314.223 3.202 10 10 DGCERN Cc1csc2c1ncnc2N[C@H](C)Cc1ccc(O)c(O)c1 ZINC000192757195 662110545 /nfs/dbraw/zinc/11/05/45/662110545.db2.gz RZEPDMILEKKVQJ-SNVBAGLBSA-N 0 0 315.398 3.454 10 10 DGCERN CC[C@@H](Nc1cc(-n2cnnn2)ccc1C)c1ccccc1O ZINC000192765800 662110557 /nfs/dbraw/zinc/11/05/57/662110557.db2.gz NJPHMJLUPZOZKD-OAHLLOKOSA-N 0 0 309.373 3.240 10 10 DGCERN CN(C)c1ccc(CNC(=O)c2scnc2C2CC2)cc1 ZINC000089603503 662245566 /nfs/dbraw/zinc/24/55/66/662245566.db2.gz GWPHHBODNHWDEI-UHFFFAOYSA-N 0 0 301.415 3.017 10 10 DGCERN c1cnn(-c2ccc(NCc3ccc(N4CCCC4)cc3)cc2)n1 ZINC000393443218 1197719208 /nfs/dbraw/zinc/71/92/08/1197719208.db2.gz YXJCWCDDHDVHCV-UHFFFAOYSA-N 0 0 319.412 3.480 10 10 DGCERN CC(=O)CCC(C)(C)C(=O)NCc1c(O)ccc2c1CCCC2 ZINC000121155150 1200195809 /nfs/dbraw/zinc/19/58/09/1200195809.db2.gz LMUANISCMNBSGJ-UHFFFAOYSA-N 0 0 317.429 3.283 10 10 DGCERN c1cn(-c2ccccc2)nc1CNCc1ccc2c(c1)CCO2 ZINC000126862146 1200637042 /nfs/dbraw/zinc/63/70/42/1200637042.db2.gz LJERYPARNLRRDJ-UHFFFAOYSA-N 0 0 305.381 3.097 10 10 DGCERN O=C(/C=C\c1ccc(O)c(O)c1)N1CCC[C@]2(CC=CCC2)C1 ZINC000588404402 1082148441 /nfs/dbraw/zinc/14/84/41/1082148441.db2.gz ARYXHEQSLOZRDW-MONCILHSSA-N 0 0 313.397 3.460 10 10 DGCERN O=C(/C=C\c1ccc(O)c(O)c1)NCc1ccc(C2CC2)cc1 ZINC000588583697 1082764787 /nfs/dbraw/zinc/76/47/87/1082764787.db2.gz XCNJJVFEVUKCMA-WMZJFQQLSA-N 0 0 309.365 3.305 10 10 DGCERN C[C@@H](Cc1ccsc1)N(C)C(=O)/C=C/c1ccc(O)c(O)c1 ZINC000181156882 1093891563 /nfs/dbraw/zinc/89/15/63/1093891563.db2.gz UIEYUFXCRTWGAV-FUEXJSSKSA-N 0 0 317.410 3.262 10 10 DGCERN [O-]c1c(Cl)cccc1C[N@@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000179987203 432075911 /nfs/dbraw/zinc/07/59/11/432075911.db2.gz BMSKWFKKLNPEHG-ZDUSSCGKSA-N 0 0 317.820 3.375 10 10 DGCERN CCN(C)c1ccc([C@@H](C)N[C@H]2CCCn3nc(C)nc32)cc1 ZINC000246398074 432126529 /nfs/dbraw/zinc/12/65/29/432126529.db2.gz LLPRDZWJTARCBV-DYVFJYSZSA-N 0 0 313.449 3.228 10 10 DGCERN CN(C)c1ccc(CNCc2ccn(Cc3ccccc3)n2)cc1 ZINC000284056409 131043999 /nfs/dbraw/zinc/04/39/99/131043999.db2.gz PSRDIORYJBUFEJ-UHFFFAOYSA-N 0 0 320.440 3.287 10 10 DGCERN Cc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)c(O)c1O ZINC000181772694 228363922 /nfs/dbraw/zinc/36/39/22/228363922.db2.gz KEYGHJOXJKJPHI-UHFFFAOYSA-N 0 0 309.365 3.336 10 10 DGCERN CC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1 ZINC000014681569 275821415 /nfs/dbraw/zinc/82/14/15/275821415.db2.gz CEHVTERMWMYLCP-UHFFFAOYSA-N 0 0 310.349 3.432 10 10 biogenic,in-vitro DGCERN COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@@H](C)C3 ZINC000003781998 277459379 /nfs/dbraw/zinc/45/93/79/277459379.db2.gz ZUCWNLVDTXGGSU-JTQLQIEISA-N 0 0 320.344 3.236 10 10 in-vitro DGCERN CSCCC(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000068535399 431133058 /nfs/dbraw/zinc/13/30/58/431133058.db2.gz ROYWPHYBRHOMQS-UHFFFAOYSA-N 0 0 306.475 3.388 10 10 DGCERN COc1ccc(C2=NN[C@H](c3ccccc3Cl)C2)c(O)c1 ZINC000008472960 431400133 /nfs/dbraw/zinc/40/01/33/431400133.db2.gz ISCCXJHZBXZIOO-AWEZNQCLSA-N 0 0 302.761 3.493 10 10 DGCERN CCOc1cccc(CN2CCO[C@H](c3ccsc3)C2)c1O ZINC000093768339 431917552 /nfs/dbraw/zinc/91/75/52/431917552.db2.gz RLNSGULKCYGMDS-INIZCTEOSA-N 0 0 319.426 3.426 10 10 DGCERN CCn1c(C)nnc1CN(c1ccc(OC)c(F)c1)C(C)C ZINC000101567395 431986362 /nfs/dbraw/zinc/98/63/62/431986362.db2.gz UUWIJEJBGTWXMW-UHFFFAOYSA-N 0 0 306.385 3.169 10 10 DGCERN C[C@H]([NH2+][C@@H]1CCO[C@@]2(CCSC2)C1)c1ccc(F)cc1[O-] ZINC000248529444 432297325 /nfs/dbraw/zinc/29/73/25/432297325.db2.gz WUJKBQBVWXWIRB-GHJWDPDVSA-N 0 0 311.422 3.237 10 10 DGCERN Cc1noc(CC[NH2+][C@@H](C)c2cc(Cl)c(Cl)cc2[O-])n1 ZINC000192978254 432435005 /nfs/dbraw/zinc/43/50/05/432435005.db2.gz DBEJOJSYCBBVEH-ZETCQYMHSA-N 0 0 316.188 3.284 10 10 DGCERN Cc1nnnn1-c1cccc(N[C@H](C)c2ccc(N(C)C)cc2)c1 ZINC000193012422 432438858 /nfs/dbraw/zinc/43/88/58/432438858.db2.gz YHVMSEMRFUUPBG-CYBMUJFWSA-N 0 0 322.416 3.210 10 10 DGCERN CC(=O)c1cc(Cl)cc(CN2CCO[C@@H]3CCC[C@H]32)c1O ZINC000227156239 432709586 /nfs/dbraw/zinc/70/95/86/432709586.db2.gz KPVKPOHRXDEQQL-HUUCEWRRSA-N 0 0 309.793 3.002 10 10 DGCERN Cc1ccc(C)n1-c1ccc(C(=O)N2CCOCC[C@H]2C)cc1 ZINC000367647302 434553182 /nfs/dbraw/zinc/55/31/82/434553182.db2.gz YBYSSCDHZDTBIL-CQSZACIVSA-N 0 0 312.413 3.345 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[N@@H+]1CCC[C@H]2COC[C@H]21 ZINC000368529161 434577464 /nfs/dbraw/zinc/57/74/64/434577464.db2.gz YPICMJUKXPVRDT-TVQRCGJNSA-N 0 0 302.201 3.310 10 10 DGCERN Cn1nccc1C1CC[NH+](Cc2cccc(Cl)c2[O-])CC1 ZINC000179981496 303065295 /nfs/dbraw/zinc/06/52/95/303065295.db2.gz LLDBTFDIITZGCH-UHFFFAOYSA-N 0 0 305.809 3.159 10 10 DGCERN Cc1cccnc1/C=C/C(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000186406564 525478095 /nfs/dbraw/zinc/47/80/95/525478095.db2.gz MFOBOEFESXIEQG-VAWYXSNFSA-N 0 0 309.413 3.128 10 10 DGCERN C[C@H]([NH2+][C@@H](CN(C)C)c1ccccc1)c1ccc(F)cc1[O-] ZINC000170788908 525539701 /nfs/dbraw/zinc/53/97/01/525539701.db2.gz VVBLAEKWJILUHQ-GUYCJALGSA-N 0 0 302.393 3.485 10 10 DGCERN CC(C)(C)c1cnc(Sc2nn3c(nccc3=O)s2)s1 ZINC000163323556 526827501 /nfs/dbraw/zinc/82/75/01/526827501.db2.gz ADYADGXUECDYIV-UHFFFAOYSA-N 0 0 324.456 3.056 10 10 DGCERN CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000185683931 528331123 /nfs/dbraw/zinc/33/11/23/528331123.db2.gz JAYPRKSLQLJLFR-RISCZKNCSA-N 0 0 318.396 3.432 10 10 DGCERN Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1=CC(=O)CS1 ZINC000731912628 574561976 /nfs/dbraw/zinc/56/19/76/574561976.db2.gz VTFDMDRZAITNNP-UHFFFAOYSA-N 0 0 315.350 3.283 10 10 DGCERN Cc1cc(C(=O)N[C@@H](C)[C@H](C)CO)c(C)n1-c1ccccc1C ZINC000151154405 620426940 /nfs/dbraw/zinc/42/69/40/620426940.db2.gz HZLSGBHOCBRMKZ-HIFRSBDPSA-N 0 0 314.429 3.149 10 10 DGCERN CN(C)c1ccc(CNC(=O)NC/C=C/c2ccccc2)cc1 ZINC000112712514 620846210 /nfs/dbraw/zinc/84/62/10/620846210.db2.gz XAGUGDJIOMGIQW-RMKNXTFCSA-N 0 0 309.413 3.265 10 10 DGCERN COc1ccc2c(c1)CCN2Cc1ccc(N2CCOCC2)cc1 ZINC000127690171 624520197 /nfs/dbraw/zinc/52/01/97/624520197.db2.gz LAFZJSYTCYISCY-UHFFFAOYSA-N 0 0 324.424 3.095 10 10 DGCERN CN1CCc2cc([C@H]3Nc4cc(Cl)ccc4C(=O)N3)ccc21 ZINC000130179142 625822654 /nfs/dbraw/zinc/82/26/54/625822654.db2.gz NTWGNWCZKCYXBE-INIZCTEOSA-N 0 0 313.788 3.186 10 10 DGCERN C[C@H]1C[N@H+](Cc2cccc(Br)c2[O-])CCS1 ZINC000131378344 626632177 /nfs/dbraw/zinc/63/21/77/626632177.db2.gz DQDPTPINDPWGNN-VIFPVBQESA-N 0 0 302.237 3.092 10 10 DGCERN C[C@H]1CN(Cc2cc(Cl)cc(Cl)c2[O-])C[C@@H]1[NH+](C)C ZINC000131459774 626640105 /nfs/dbraw/zinc/64/01/05/626640105.db2.gz QJNMIAZIBFQRNK-ZANVPECISA-N 0 0 303.233 3.081 10 10 DGCERN Cc1cc(NS(=O)(=O)c2cccc3ncccc32)ccc1O ZINC000136493385 627092918 /nfs/dbraw/zinc/09/29/18/627092918.db2.gz PQESGSPNUPABBU-UHFFFAOYSA-N 0 0 314.366 3.050 10 10 DGCERN CC[C@H]([NH2+][C@H](C)Cc1c(C)nn(C)c1C)c1ccccc1O ZINC000185213105 660208219 /nfs/dbraw/zinc/20/82/19/660208219.db2.gz NHFCRJVPEQFCPN-PXAZEXFGSA-N 0 0 301.434 3.414 10 10 DGCERN Cc1nn(C)c(C)c1C[C@H](C)[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000185559158 660229575 /nfs/dbraw/zinc/22/95/75/660229575.db2.gz JOTMTHLCKODSCR-QWRGUYRKSA-N 0 0 305.397 3.163 10 10 DGCERN C[C@@H]([NH2+]CCOc1ccc(C#N)cc1)c1ccc(F)cc1[O-] ZINC000186080148 660265364 /nfs/dbraw/zinc/26/53/64/660265364.db2.gz HFXNBEAHVAUXNI-GFCCVEGCSA-N 0 0 300.333 3.133 10 10 DGCERN C[C@H]([NH2+]C1CC(NC(=O)OC(C)(C)C)C1)c1ccccc1O ZINC000227579032 660319847 /nfs/dbraw/zinc/31/98/47/660319847.db2.gz KNKWDCYQPUPGOO-HIFPTAJRSA-N 0 0 306.406 3.099 10 10 DGCERN Cc1cnc([C@H](C)NCc2c(O)cccc2Br)o1 ZINC000706821468 660873798 /nfs/dbraw/zinc/87/37/98/660873798.db2.gz HFDBMVINOIILLL-VIFPVBQESA-N 0 0 311.179 3.302 10 10 DGCERN Cc1ccc(C)n1-c1ccc(C(=O)NCc2cscn2)cc1 ZINC000050408597 655657770 /nfs/dbraw/zinc/65/77/70/655657770.db2.gz ZIDXLVBJRDDSCQ-UHFFFAOYSA-N 0 0 311.410 3.481 10 10 DGCERN C[C@@H]1C[N@H+](Cc2cc(Cl)cc(Cl)c2[O-])C[C@@]1(C)C[NH3+] ZINC000311378311 655998932 /nfs/dbraw/zinc/99/89/32/655998932.db2.gz AFVBVKFNZQVRSU-YMTOWFKASA-N 0 0 303.233 3.116 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@@H]1CCC[C@H](CO)C1 ZINC000311513066 656004285 /nfs/dbraw/zinc/00/42/85/656004285.db2.gz RVXNAIPFRLKJDZ-JOYOIKCWSA-N 0 0 304.217 3.340 10 10 DGCERN Cc1nn(C)c(C)c1CCC[NH2+][C@@H](C)c1ccc(F)cc1[O-] ZINC000186227672 656130903 /nfs/dbraw/zinc/13/09/03/656130903.db2.gz AIVVHZRQAFQGHW-NSHDSACASA-N 0 0 305.397 3.165 10 10 DGCERN CCC(CC)NC(=O)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000053955429 656502790 /nfs/dbraw/zinc/50/27/90/656502790.db2.gz DQUXSRPCKOEHOJ-MRXNPFEDSA-N 0 0 320.433 3.271 10 10 DGCERN CSc1ccc(CNC(=O)N(C)Cc2ccccc2O)cc1 ZINC000056944796 658998208 /nfs/dbraw/zinc/99/82/08/658998208.db2.gz NVTIXPBTOUQMQG-UHFFFAOYSA-N 0 0 316.426 3.456 10 10 DGCERN Cc1cc(C(=O)N[C@@H]2CCCOC2)c(C)n1-c1ccc(F)cc1 ZINC000170936965 659249502 /nfs/dbraw/zinc/24/95/02/659249502.db2.gz MOXVOTRQYJOWFH-OAHLLOKOSA-N 0 0 316.376 3.142 10 10 DGCERN CN(Cc1ccccc1O)C(=O)Nc1ccc(-c2ncon2)cc1 ZINC000171182400 659265287 /nfs/dbraw/zinc/26/52/87/659265287.db2.gz ZCOHRWLGKOKRLD-UHFFFAOYSA-N 0 0 324.340 3.106 10 10 DGCERN C[C@@H](NC(=O)N(C)Cc1ccc(N(C)C)cc1)C1CCCC1 ZINC000172195720 659324444 /nfs/dbraw/zinc/32/44/44/659324444.db2.gz PHVWLNFZSYJNOV-CQSZACIVSA-N 0 0 303.450 3.473 10 10 DGCERN CN(Cc1c[nH]c(-c2ccccc2)n1)c1ccc2c(c1)OCO2 ZINC000180759709 659969795 /nfs/dbraw/zinc/96/97/95/659969795.db2.gz KHVZOSDDNPHBDD-UHFFFAOYSA-N 0 0 307.353 3.442 10 10 DGCERN COC[C@H](C)NC(=O)c1cc(C)n(-c2cccc(C)c2)c1C ZINC000068968480 659970947 /nfs/dbraw/zinc/97/09/47/659970947.db2.gz CLENURCLNBFHBY-ZDUSSCGKSA-N 0 0 300.402 3.167 10 10 DGCERN Cc1ccc(C(=O)NCc2ccc3c(c2)CCCN3C)c(C)n1 ZINC000069950386 660031156 /nfs/dbraw/zinc/03/11/56/660031156.db2.gz OUVYMRVRZFHOHU-UHFFFAOYSA-N 0 0 309.413 3.011 10 10 DGCERN Cc1cccc2c(N[C@H](C)Cc3ccc(O)c(O)c3)ncnc12 ZINC000184147867 660156888 /nfs/dbraw/zinc/15/68/88/660156888.db2.gz FVYJKKAZXJPBAQ-GFCCVEGCSA-N 0 0 309.369 3.393 10 10 DGCERN Cc1oc2ccccc2c1C(=O)NCCc1ccc(O)c(O)c1 ZINC000184686018 660180255 /nfs/dbraw/zinc/18/02/55/660180255.db2.gz VJVYCGAGCDEYSV-UHFFFAOYSA-N 0 0 311.337 3.125 10 10 DGCERN COc1cccc(CNC(=O)c2c(C)oc3ccccc32)c1O ZINC000184714897 660182870 /nfs/dbraw/zinc/18/28/70/660182870.db2.gz YJKCPYQXSYCEMO-UHFFFAOYSA-N 0 0 311.337 3.385 10 10 DGCERN COc1ccc(O)c(CNC(=O)C/C=C/c2ccc(C)cc2)c1 ZINC000155994825 661856529 /nfs/dbraw/zinc/85/65/29/661856529.db2.gz FIIXSXUDIUQERJ-ONEGZZNKSA-N 0 0 311.381 3.429 10 10 DGCERN COC(C)(C)[C@H](C)[NH2+]Cc1cccc(Br)c1[O-] ZINC000720193543 662306462 /nfs/dbraw/zinc/30/64/62/662306462.db2.gz IDYJYPLFDCSBGM-VIFPVBQESA-N 0 0 302.212 3.058 10 10 DGCERN O=C(Cc1ccc(O)c(O)c1)Nc1ccc(C(F)(F)F)cc1 ZINC000244054072 1203606423 /nfs/dbraw/zinc/60/64/23/1203606423.db2.gz TUVNJTZMCLPQQJ-UHFFFAOYSA-N 0 0 311.259 3.298 10 10 DGCERN CCCCOCC[NH2+]Cc1cc(Br)cc(F)c1[O-] ZINC000715746774 1090946891 /nfs/dbraw/zinc/94/68/91/1090946891.db2.gz UAWUKWKQJZQSNK-UHFFFAOYSA-N 0 0 320.202 3.200 10 10 DGCERN CC(=O)c1cc(F)cc(CN(C)Cc2ccc(Cl)nc2)c1O ZINC000079438229 185171519 /nfs/dbraw/zinc/17/15/19/185171519.db2.gz VPOOWDSGBHYBHW-UHFFFAOYSA-N 0 0 322.767 3.414 10 10 DGCERN CC[C@H](Nc1cccc(-n2nnnc2C)c1)c1ccccc1O ZINC000192822271 529677342 /nfs/dbraw/zinc/67/73/42/529677342.db2.gz NMGPLPLNXUTSIX-INIZCTEOSA-N 0 0 309.373 3.240 10 10 DGCERN C[C@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1)c1ccccc1 ZINC000021024868 182261570 /nfs/dbraw/zinc/26/15/70/182261570.db2.gz UOLDVXMOHMTXKO-CQSZACIVSA-N 0 0 321.380 3.047 10 10 DGCERN Cc1cc2nnn(CCCCOc3ccc(N)cc3)c2cc1C ZINC000041582590 183207421 /nfs/dbraw/zinc/20/74/21/183207421.db2.gz VBAJATPIXMMJKX-UHFFFAOYSA-N 0 0 310.401 3.490 10 10 DGCERN CCCNC(C)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000103830412 193960443 /nfs/dbraw/zinc/96/04/43/193960443.db2.gz BRCMTYWHBUUPCB-GXDHUFHOSA-N 0 0 314.414 3.292 10 10 DGCERN O=[N+]([O-])c1cnc(Sc2nnc(C(F)(F)F)s2)s1 ZINC000060220309 184145564 /nfs/dbraw/zinc/14/55/64/184145564.db2.gz FDXQGDXHSQUFNZ-UHFFFAOYSA-N 0 0 314.295 3.073 10 10 DGCERN COC(=O)c1ccc(/C=C2\C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000096736853 257272163 /nfs/dbraw/zinc/27/21/63/257272163.db2.gz CZEAEVNIYVUWIA-SFQUDFHCSA-N 0 0 320.348 3.279 10 10 DGCERN Nc1ccc(CS(=O)(=O)Nc2ccc(F)cc2Cl)cc1 ZINC000034973217 400388026 /nfs/dbraw/zinc/38/80/26/400388026.db2.gz CWMJAFCOLVNWHU-UHFFFAOYSA-N 0 0 314.769 3.003 10 10 DGCERN CC[C@@H]([NH3+])c1cc(Br)cc(Br)c1[O-] ZINC000060309428 401106334 /nfs/dbraw/zinc/10/63/34/401106334.db2.gz LRAUEPFTVNBFOK-MRVPVSSYSA-N 0 0 309.001 3.327 10 10 DGCERN O=C1NC(=S)S/C1=C\c1ccc(-c2ccncc2)cc1F ZINC000178886859 228347823 /nfs/dbraw/zinc/34/78/23/228347823.db2.gz VTTCWHLMXIMRPV-JYRVWZFOSA-N 0 0 316.382 3.377 10 10 DGCERN O=C(/C=C/c1ccc(O)c(O)c1)N1CCC[C@@]2(CC=CCC2)C1 ZINC000180782391 228358540 /nfs/dbraw/zinc/35/85/40/228358540.db2.gz ARYXHEQSLOZRDW-FNQPIQQGSA-N 0 0 313.397 3.460 10 10 DGCERN Cc1cccc(CNCc2ncc(-c3ccccc3)cn2)c1O ZINC000184442957 228384343 /nfs/dbraw/zinc/38/43/43/228384343.db2.gz SRLVOJDPFSTEKR-UHFFFAOYSA-N 0 0 305.381 3.447 10 10 DGCERN Cc1ccc([C@@H]2OCCC[C@H]2NC(=O)Cc2ccc(N)cc2)cc1 ZINC000262628122 228646329 /nfs/dbraw/zinc/64/63/29/228646329.db2.gz LWTCIWKOWQYBDG-QUCCMNQESA-N 0 0 324.424 3.156 10 10 DGCERN Cn1nccc1C1CC[NH+](Cc2c([O-])ccc(Cl)c2F)CC1 ZINC000191303600 432246657 /nfs/dbraw/zinc/24/66/57/432246657.db2.gz QGCXPVHCWKXSIN-UHFFFAOYSA-N 0 0 323.799 3.298 10 10 DGCERN Cc1cc(C(=O)NCC2(C)COC2)c(C)n1-c1cccc(C)c1 ZINC000112693604 431295563 /nfs/dbraw/zinc/29/55/63/431295563.db2.gz FCSSFRNGMRGLIK-UHFFFAOYSA-N 0 0 312.413 3.169 10 10 DGCERN CN(C)c1ccc(CNC(=O)C(C)(C)c2cccs2)cc1 ZINC000115009901 431422788 /nfs/dbraw/zinc/42/27/88/431422788.db2.gz ZNSMEWVAPNHPGF-UHFFFAOYSA-N 0 0 302.443 3.408 10 10 DGCERN COc1ccc(C2=NN[C@@H](c3ccc(Cl)cc3)C2)c(O)c1 ZINC000008472973 431399605 /nfs/dbraw/zinc/39/96/05/431399605.db2.gz SFFJXILVZJKTLU-CQSZACIVSA-N 0 0 302.761 3.493 10 10 DGCERN COc1cc(Cl)cc(C[N@@H+]2CCC[C@H]2c2cnn(C)c2)c1O ZINC000184688746 432420704 /nfs/dbraw/zinc/42/07/04/432420704.db2.gz OYTRQLDYNFEATN-AWEZNQCLSA-N 0 0 321.808 3.125 10 10 DGCERN Cc1nnc([C@H](N[C@H](C)c2ccccc2O)c2ccccc2)[nH]1 ZINC000154166329 432478524 /nfs/dbraw/zinc/47/85/24/432478524.db2.gz UXHGDYVOQICPFB-SJKOYZFVSA-N 0 0 308.385 3.259 10 10 DGCERN O=C(N[C@@H](c1ccco1)c1ccccc1)c1cccc(O)c1O ZINC000186798167 432632432 /nfs/dbraw/zinc/63/24/32/432632432.db2.gz NINYQDIDKFPIDN-MRXNPFEDSA-N 0 0 309.321 3.210 10 10 DGCERN Cc1ccc(C(=O)N2Cc3ccccc3C3(CC3)C2)c(O)c1O ZINC000187291566 432656442 /nfs/dbraw/zinc/65/64/42/432656442.db2.gz DTUVYQIVMFVVPL-UHFFFAOYSA-N 0 0 309.365 3.094 10 10 DGCERN Cc1ccc(C)n1-c1ccc(C(=O)N2CCOCC[C@@H]2C)cc1 ZINC000367647301 434553435 /nfs/dbraw/zinc/55/34/35/434553435.db2.gz YBYSSCDHZDTBIL-AWEZNQCLSA-N 0 0 312.413 3.345 10 10 DGCERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1[NH2+]Cc1cccc(Br)c1[O-] ZINC000527804331 435016367 /nfs/dbraw/zinc/01/63/67/435016367.db2.gz OMIAIDHWCNXVGA-BSTOTGJRSA-N 0 0 314.223 3.056 10 10 DGCERN CC(=O)c1cc(Cl)cc(C[N@@H+]2CC[C@]3(C2)CCCOC3)c1[O-] ZINC000375284845 337007136 /nfs/dbraw/zinc/00/71/36/337007136.db2.gz VEYDPBDYGYYMFL-KRWDZBQOSA-N 0 0 323.820 3.251 10 10 DGCERN COc1ccc(NC(=S)NNc2cccc(F)c2F)cc1 ZINC000743005274 575028761 /nfs/dbraw/zinc/02/87/61/575028761.db2.gz QWQUDAKUVJBDGR-UHFFFAOYSA-N 0 0 309.341 3.287 10 10 DGCERN CCN(CC(=O)OC)Cc1cc2oc3ccccc3c2cc1O ZINC000728709252 576196681 /nfs/dbraw/zinc/19/66/81/576196681.db2.gz SLXKHWUOHYRROA-UHFFFAOYSA-N 0 0 313.353 3.287 10 10 DGCERN CN(Cc1ccccc1O)C(=O)NC[C@H]1C[C@@H]1c1ccccc1 ZINC000111891814 620767495 /nfs/dbraw/zinc/76/74/95/620767495.db2.gz PPGQDPOIHWYPDO-IAGOWNOFSA-N 0 0 310.397 3.337 10 10 DGCERN COc1ccc(O)c(CNC(=O)N[C@@H](C)c2ccccc2C)c1 ZINC000114581649 621016597 /nfs/dbraw/zinc/01/65/97/621016597.db2.gz VSIFJKMLGXXRKO-ZDUSSCGKSA-N 0 0 314.385 3.270 10 10 DGCERN Cc1cc(C(=O)NCC[C@@H](C)O)c(C)n1-c1cccc(Cl)c1 ZINC000118719334 621552125 /nfs/dbraw/zinc/55/21/25/621552125.db2.gz ZQKAAWJXSPWQNT-GFCCVEGCSA-N 0 0 320.820 3.248 10 10 DGCERN CN1CCCc2cc(CNC(=O)CSC(C)(C)C)ccc21 ZINC000121908257 622190587 /nfs/dbraw/zinc/19/05/87/622190587.db2.gz QWZOPMGGPNHBBW-UHFFFAOYSA-N 0 0 306.475 3.217 10 10 DGCERN Cc1c2cc(C)ccc2[nH]c1C(=O)NCCc1ccc(O)c(O)c1 ZINC000122667595 622377675 /nfs/dbraw/zinc/37/76/75/622377675.db2.gz LEJANYPCPDJGCX-UHFFFAOYSA-N 0 0 324.380 3.168 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)c2cccc3ncccc32)c1 ZINC000104901135 630574454 /nfs/dbraw/zinc/57/44/54/630574454.db2.gz WQYAGKMKQZXAJK-GFCCVEGCSA-N 0 0 322.364 3.440 10 10 DGCERN C[C@@H]1CCN(C(=O)c2cccc(O)c2O)[C@H]1c1cccc(F)c1 ZINC000185785012 660242080 /nfs/dbraw/zinc/24/20/80/660242080.db2.gz CAAUELNAGVXHRO-BDJLRTHQSA-N 0 0 315.344 3.460 10 10 DGCERN COc1ccc(O)c(CNC(=O)C/C=C\c2ccc(F)cc2)c1 ZINC000255338315 655703698 /nfs/dbraw/zinc/70/36/98/655703698.db2.gz JBTLSGFKYSUUEZ-IHWYPQMZSA-N 0 0 315.344 3.260 10 10 DGCERN CN1CCCc2cc([C@H]3Nc4ccccc4C(=O)N3C)ccc21 ZINC000052118396 655805202 /nfs/dbraw/zinc/80/52/02/655805202.db2.gz YLUJNUQTJFTTCE-SFHVURJKSA-N 0 0 307.397 3.265 10 10 DGCERN C[C@@H]1[C@@H]([NH2+]Cc2cccc(F)c2[O-])CCN1Cc1ccccc1 ZINC000309911665 655886227 /nfs/dbraw/zinc/88/62/27/655886227.db2.gz SDFTUSDCOLVHOI-KDOFPFPSSA-N 0 0 314.404 3.284 10 10 DGCERN Cc1ccn(-c2ccccc2NC(=O)c2ccc(C)c(O)c2O)n1 ZINC000179544620 655908244 /nfs/dbraw/zinc/90/82/44/655908244.db2.gz LHPPUAOEYKYKQZ-UHFFFAOYSA-N 0 0 323.352 3.153 10 10 DGCERN O=C(NCCc1ccc(O)c(O)c1)c1cccc2ccccc21 ZINC000098074520 657846611 /nfs/dbraw/zinc/84/66/11/657846611.db2.gz APKCRRDIULODSY-UHFFFAOYSA-N 0 0 307.349 3.224 10 10 DGCERN COc1cc(C)cc(CN2CCO[C@H](c3ccsc3)C2)c1O ZINC000164488956 658936634 /nfs/dbraw/zinc/93/66/34/658936634.db2.gz QSMYGRBDAYXAJX-INIZCTEOSA-N 0 0 319.426 3.344 10 10 DGCERN COc1ccc(O)c(CNC(=O)N[C@H](C)c2cccs2)c1 ZINC000172065687 659314012 /nfs/dbraw/zinc/31/40/12/659314012.db2.gz QEEOJOXUPCLADT-SNVBAGLBSA-N 0 0 306.387 3.023 10 10 DGCERN CC(C)[C@H](C)CNC(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000172704757 659350764 /nfs/dbraw/zinc/35/07/64/659350764.db2.gz SUFQTOJQSKKXAZ-OAHLLOKOSA-N 0 0 301.434 3.154 10 10 DGCERN CCOc1c(F)cccc1C(=O)NCc1ccc(N(C)C)cc1 ZINC000173112378 659371742 /nfs/dbraw/zinc/37/17/42/659371742.db2.gz MAVYBQUQCHCTIR-UHFFFAOYSA-N 0 0 316.376 3.220 10 10 DGCERN Nc1ccc(CC(=O)NCc2ccccc2OC2CCC2)cc1 ZINC000237905406 659947811 /nfs/dbraw/zinc/94/78/11/659947811.db2.gz UZMPWURQIHAACG-UHFFFAOYSA-N 0 0 310.397 3.059 10 10 DGCERN COc1ccccc1NC(=S)NCc1ncc(C)cc1C ZINC000242621917 660033083 /nfs/dbraw/zinc/03/30/83/660033083.db2.gz CMYXHQBKYUGCGV-UHFFFAOYSA-N 0 0 301.415 3.194 10 10 DGCERN COc1ccc(O)c([C@H](C)N[C@@H](C)c2nc(C(C)(C)C)no2)c1 ZINC000182366168 660047898 /nfs/dbraw/zinc/04/78/98/660047898.db2.gz UESOAWWLFCCRLK-QWRGUYRKSA-N 0 0 319.405 3.493 10 10 DGCERN CSCc1cc(C(=O)NCc2ccc(O)c(O)c2)ccc1F ZINC000182513456 660059136 /nfs/dbraw/zinc/05/91/36/660059136.db2.gz SYGFGVVKMBDHNV-UHFFFAOYSA-N 0 0 321.373 3.030 10 10 DGCERN Cc1ccc(-n2cccn2)cc1NCc1cc2c(cc1O)OCO2 ZINC000188936427 661954678 /nfs/dbraw/zinc/95/46/78/661954678.db2.gz OILQSJWPLIGKMT-UHFFFAOYSA-N 0 0 323.352 3.227 10 10 DGCERN CSCCCCNC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000077348357 662022633 /nfs/dbraw/zinc/02/26/33/662022633.db2.gz LOGNIUKDJGEJQH-UHFFFAOYSA-N 0 0 321.490 3.229 10 10 DGCERN Oc1ccc(Br)cc1CN[C@@H]1CCCC1(F)F ZINC000397934265 685232882 /nfs/dbraw/zinc/23/28/82/685232882.db2.gz CWWBABJCPLNZCT-LLVKDONJSA-N 0 0 306.150 3.432 10 10 DGCERN c1ncn(-c2ccc(NCc3ccc(N4CCCC4)cc3)cc2)n1 ZINC000378948532 1176750603 /nfs/dbraw/zinc/75/06/03/1176750603.db2.gz FMBXCZBGLGKKTJ-UHFFFAOYSA-N 0 0 319.412 3.480 10 10 DGCERN C[C@@H]1CN(Cc2ccccc2)C[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000389837856 1197710266 /nfs/dbraw/zinc/71/02/66/1197710266.db2.gz LINHCLJMTLPWJB-KDOFPFPSSA-N 0 0 314.404 3.141 10 10 DGCERN O=C(/C=C\c1ccccc1Cl)NCc1ccc(O)c(O)c1 ZINC000588401132 1082142522 /nfs/dbraw/zinc/14/25/22/1082142522.db2.gz HTLASCRWLSPXHJ-VURMDHGXSA-N 0 0 303.745 3.081 10 10 DGCERN COc1ccc(N2N=C(C)/C(=C(/C)NC3CCCC3)C2=O)cc1 ZINC000017052465 182070561 /nfs/dbraw/zinc/07/05/61/182070561.db2.gz UMKWKUYVXMPUAM-SFQUDFHCSA-N 0 0 313.401 3.224 10 10 DGCERN O=C1N=C(Nc2cccc(O)c2)SC1=Cc1ccccc1O ZINC000016904680 182063696 /nfs/dbraw/zinc/06/36/96/182063696.db2.gz LHAMHVPFXJRXEE-ZSOIEALJSA-N 0 0 312.350 3.180 10 10 DGCERN CC(NC1CC1)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000017054327 182071921 /nfs/dbraw/zinc/07/19/21/182071921.db2.gz LGWMTLMPTOELIH-NBVRZTHBSA-N 0 0 317.392 3.464 10 10 DGCERN Cc1ccc(C2=NN[C@H](c3cc(Br)ccc3O)C2)o1 ZINC000020390606 182213500 /nfs/dbraw/zinc/21/35/00/182213500.db2.gz JICGXWUYVVVXBZ-NSHDSACASA-N 0 0 321.174 3.495 10 10 DGCERN C[C@@H]([NH2+]C1CCN(c2ccccn2)CC1)c1ccc(F)cc1[O-] ZINC000170789083 533339519 /nfs/dbraw/zinc/33/95/19/533339519.db2.gz UJRBWRZPZQTBHG-CYBMUJFWSA-N 0 0 315.392 3.246 10 10 DGCERN CN(C(=O)c1cc(F)ccc1Br)c1ccc(N)cc1 ZINC000034939049 400386722 /nfs/dbraw/zinc/38/67/22/400386722.db2.gz OVSMGQDYURILQD-UHFFFAOYSA-N 0 0 323.165 3.447 10 10 DGCERN Cc1[nH]c(-c2ccccc2Oc2ccc(N)cc2)cc1C(N)=O ZINC000226104768 400960658 /nfs/dbraw/zinc/96/06/58/400960658.db2.gz DQKQZYVJQVKYMD-UHFFFAOYSA-N 0 0 307.353 3.464 10 10 DGCERN COc1ccc(O)c(CNCc2ncc(-c3ccccc3)cn2)c1 ZINC000184443335 228383638 /nfs/dbraw/zinc/38/36/38/228383638.db2.gz NFMSUSVHBHILBM-UHFFFAOYSA-N 0 0 321.380 3.148 10 10 DGCERN Cc1cnn([C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)c1 ZINC000123024736 431852702 /nfs/dbraw/zinc/85/27/02/431852702.db2.gz HVSNAUDMNOTSCM-OAHLLOKOSA-N 0 0 305.809 3.388 10 10 DGCERN CC(=O)c1cc(Cl)cc(CN2CCO[C@H]3CCC[C@@H]32)c1O ZINC000043426174 431868321 /nfs/dbraw/zinc/86/83/21/431868321.db2.gz KPVKPOHRXDEQQL-GJZGRUSLSA-N 0 0 309.793 3.002 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N1CCC(=O)[C@H](C)C1 ZINC000193928100 432510821 /nfs/dbraw/zinc/51/08/21/432510821.db2.gz KFOCYWSKUDUARZ-LLVKDONJSA-N 0 0 316.426 3.207 10 10 DGCERN Cc1nc(C(=O)N(C)Cc2ccc(N(C)C)cc2)c(C)s1 ZINC000178995991 432794148 /nfs/dbraw/zinc/79/41/48/432794148.db2.gz ZGMMHADEPKMLLD-UHFFFAOYSA-N 0 0 303.431 3.098 10 10 DGCERN CC[C@H](C)[C@@H](NC(=O)c1ccccc1C(=O)N=N)C(=O)C=NN ZINC000575116339 341778887 /nfs/dbraw/zinc/77/88/87/341778887.db2.gz UIKXJFWUZGAGQF-VPVBZFGHSA-N 0 0 317.349 3.433 10 10 DGCERN COc1ccc(O)c(CN(C)Cc2nc3c(s2)CCCC3)c1 ZINC000180195836 524732859 /nfs/dbraw/zinc/73/28/59/524732859.db2.gz KASWKEPMJGHRKU-UHFFFAOYSA-N 0 0 318.442 3.368 10 10 DGCERN CN1CCCc2cc(CNC(=O)NCCCC3CC3)ccc21 ZINC000736405400 574748486 /nfs/dbraw/zinc/74/84/86/574748486.db2.gz GDLLFAFQAHSRLA-UHFFFAOYSA-N 0 0 301.434 3.058 10 10 DGCERN Cc1cc(N(C)C)ccc1CNC(=O)Nc1ccc2nccn2c1 ZINC000738950135 574887349 /nfs/dbraw/zinc/88/73/49/574887349.db2.gz RPWCFPDFGZCRBD-UHFFFAOYSA-N 0 0 323.400 3.030 10 10 DGCERN COc1ccc(OC)c(NC(=S)NNc2ccccc2C)c1 ZINC000726434688 576022152 /nfs/dbraw/zinc/02/21/52/576022152.db2.gz RUZQTGPYLUSSAQ-UHFFFAOYSA-N 0 0 317.414 3.326 10 10 DGCERN CSCCCCNC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000119077048 621613420 /nfs/dbraw/zinc/61/34/20/621613420.db2.gz KNRCPUVXOQYTSZ-UHFFFAOYSA-N 0 0 317.458 3.362 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)N[C@@H](C)c2ccc(C)o2)c1 ZINC000103511263 621698482 /nfs/dbraw/zinc/69/84/82/621698482.db2.gz FKUAAHTYMZRMDE-NEPJUHHUSA-N 0 0 318.373 3.424 10 10 DGCERN CCc1cc(C(=O)NCc2cccc(OC)c2O)oc1CC ZINC000119647300 621711501 /nfs/dbraw/zinc/71/15/01/621711501.db2.gz NXRFTBTUOBVMOP-UHFFFAOYSA-N 0 0 303.358 3.049 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)NCCC2=CCCC2)c1 ZINC000126120124 623685163 /nfs/dbraw/zinc/68/51/63/623685163.db2.gz WYJIBGQWYHSZCZ-LBPRGKRZSA-N 0 0 304.390 3.261 10 10 DGCERN O=S(=O)(Nc1ccc(O)cc1F)c1c(F)cccc1Cl ZINC000126402775 623829918 /nfs/dbraw/zinc/82/99/18/623829918.db2.gz WMJWQGLHCCHWRC-UHFFFAOYSA-N 0 0 319.716 3.125 10 10 DGCERN C[C@H]1C[C@@H]1NC(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000108583944 631907499 /nfs/dbraw/zinc/90/74/99/631907499.db2.gz KUBKORRUZKVOCE-YOEHRIQHSA-N 0 0 301.434 3.131 10 10 DGCERN CC(C)(C)OC(=O)N1CC[C@](C)([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000701874639 660689752 /nfs/dbraw/zinc/68/97/52/660689752.db2.gz CQUUXYSZFUXXEI-KRWDZBQOSA-N 0 0 324.396 3.020 10 10 DGCERN C[C@H]1OCC[C@H]1[NH2+]Cc1cc(Cl)cc(Br)c1[O-] ZINC000708055349 660917001 /nfs/dbraw/zinc/91/70/01/660917001.db2.gz CWPAVQIJGUPQIB-RDDDGLTNSA-N 0 0 320.614 3.075 10 10 DGCERN C[C@H](COCc1ccccc1)[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708555063 660924236 /nfs/dbraw/zinc/92/42/36/660924236.db2.gz KYACDGXDJGHCFJ-GFCCVEGCSA-N 0 0 307.340 3.365 10 10 DGCERN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(C)nc1C ZINC000120086096 655525169 /nfs/dbraw/zinc/52/51/69/655525169.db2.gz ADWVAIZHWCDZAJ-UHFFFAOYSA-N 0 0 311.429 3.427 10 10 DGCERN Cc1cc(C(=O)N(C)[C@@H](C)CO)c(C)n1-c1cccc(Cl)c1 ZINC000160526598 655651525 /nfs/dbraw/zinc/65/15/25/655651525.db2.gz JYJKUSJPZHHUHI-LBPRGKRZSA-N 0 0 320.820 3.200 10 10 DGCERN CN(Cc1ccccc1O)C(=O)/C=C\c1cnc2ccccc2n1 ZINC000255692231 655890031 /nfs/dbraw/zinc/89/00/31/655890031.db2.gz INCWKSXMBQZMEX-KHPPLWFESA-N 0 0 319.364 3.007 10 10 DGCERN O=C(/C=C/c1ccc(O)c(O)c1)N[C@H]1CCCc2ccccc21 ZINC000180588684 656093842 /nfs/dbraw/zinc/09/38/42/656093842.db2.gz HTOFSFLZQXCOJH-SOGBHIHOSA-N 0 0 309.365 3.305 10 10 DGCERN CS[C@H]1CC[C@H]1[NH2+]Cc1cccc(Br)c1[O-] ZINC000309900534 656125444 /nfs/dbraw/zinc/12/54/44/656125444.db2.gz HLJIZCHEVKWTRN-MNOVXSKESA-N 0 0 302.237 3.138 10 10 DGCERN CC(C)[C@@H](C)NC(=O)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000053958695 656530254 /nfs/dbraw/zinc/53/02/54/656530254.db2.gz CNCLSGYQEDDCFK-GDBMZVCRSA-N 0 0 320.433 3.127 10 10 DGCERN COc1ccc(N(C[C@H](O)COC(C)(C)C)C(C)C)cc1F ZINC000156790375 658942578 /nfs/dbraw/zinc/94/25/78/658942578.db2.gz FBCGKOOFAYSTQL-AWEZNQCLSA-N 0 0 313.413 3.225 10 10 DGCERN COc1ccc(N(C[C@@H](O)COC(C)(C)C)C(C)C)cc1F ZINC000156790527 658942949 /nfs/dbraw/zinc/94/29/49/658942949.db2.gz FBCGKOOFAYSTQL-CQSZACIVSA-N 0 0 313.413 3.225 10 10 DGCERN CCCCN1C(=O)C(=CC=Cc2ccco2)C(=O)NC1=S ZINC000056663627 658978783 /nfs/dbraw/zinc/97/87/83/658978783.db2.gz SULBKQYHOFOKGZ-XWBYBSRJSA-N 0 0 304.371 3.103 10 10 DGCERN CN(C)c1ccc(CNC(=O)c2c[nH]c3cc(F)ccc23)cc1 ZINC000181062344 659977808 /nfs/dbraw/zinc/97/78/08/659977808.db2.gz ZIACZKVAMNLGTQ-UHFFFAOYSA-N 0 0 311.360 3.303 10 10 DGCERN CCN(C(=O)c1ccc(C)c(O)c1O)[C@@H](C)c1cccnc1 ZINC000182454102 660054047 /nfs/dbraw/zinc/05/40/47/660054047.db2.gz BZEMWNYIUSHQFV-LBPRGKRZSA-N 0 0 300.358 3.025 10 10 DGCERN CCc1cccc2c(CC(=O)NCc3ccc(O)c(O)c3)c[nH]c21 ZINC000182545569 660061493 /nfs/dbraw/zinc/06/14/93/660061493.db2.gz PZMHYUUWASLMSD-UHFFFAOYSA-N 0 0 324.380 3.000 10 10 DGCERN CCO[C@H]1C[C@@H]1COC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000193219068 662126470 /nfs/dbraw/zinc/12/64/70/662126470.db2.gz WSRAZOPMHQSUQZ-ZBFHGGJFSA-N 0 0 314.385 3.071 10 10 DGCERN CCCCOC[C@@H](O)CN(c1ccc(OC)c(F)c1)C(C)C ZINC000195186883 662179624 /nfs/dbraw/zinc/17/96/24/662179624.db2.gz LHCHCWMJVYANCP-HNNXBMFYSA-N 0 0 313.413 3.227 10 10 DGCERN COC(C)(C)[C@H](C)[NH2+]Cc1cc(Br)cc(F)c1[O-] ZINC000720148149 662302680 /nfs/dbraw/zinc/30/26/80/662302680.db2.gz JMEQFMKQWONIDK-QMMMGPOBSA-N 0 0 320.202 3.197 10 10 DGCERN COC(C)(C)[C@@H](C)[NH2+]Cc1cccc(Br)c1[O-] ZINC000720193542 662306418 /nfs/dbraw/zinc/30/64/18/662306418.db2.gz IDYJYPLFDCSBGM-SECBINFHSA-N 0 0 302.212 3.058 10 10 DGCERN CCC[N@H+](Cc1cnc2nc(C)cc(C)n12)Cc1ccccc1O ZINC000092705004 662334140 /nfs/dbraw/zinc/33/41/40/662334140.db2.gz NXXDVVIWOXCEPX-UHFFFAOYSA-N 0 0 324.428 3.464 10 10 DGCERN C[N@H+](Cc1cc(Cl)cc(Cl)c1[O-])[C@@H]1CN2CCC1CC2 ZINC000380806103 685153764 /nfs/dbraw/zinc/15/37/64/685153764.db2.gz LSJMPOSDJIXQJM-CQSZACIVSA-N 0 0 315.244 3.225 10 10 DGCERN Cc1cc(Br)c([O-])c(C[NH2+][C@@H]2CCSC2)c1 ZINC000381563065 685157342 /nfs/dbraw/zinc/15/73/42/685157342.db2.gz RXULGDGVUVWJLR-SNVBAGLBSA-N 0 0 302.237 3.058 10 10 DGCERN Cc1ccc(C(=O)N(C)[C@@H](C)Cc2ccsc2)c(O)c1O ZINC000182555025 1204342014 /nfs/dbraw/zinc/34/20/14/1204342014.db2.gz JEJCMLFSTMYHIV-NSHDSACASA-N 0 0 305.399 3.171 10 10 DGCERN C[C@@H](NC(=O)/C=C\c1ccc(O)c(O)c1)c1ccc(F)c(F)c1 ZINC000588403870 1082147576 /nfs/dbraw/zinc/14/75/76/1082147576.db2.gz YOZXQVPICFYMKZ-WXGCRTCVSA-N 0 0 319.307 3.267 10 10 DGCERN O=C(/C=C\c1ccc(O)c(O)c1)Nc1ccc2c(c1)CCCO2 ZINC000588406260 1082152531 /nfs/dbraw/zinc/15/25/31/1082152531.db2.gz WOZDMINQKPCTBC-YWEYNIOJSA-N 0 0 311.337 3.075 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@H]1c2ccccc2C[C@H]1O ZINC000085334231 1091336140 /nfs/dbraw/zinc/33/61/40/1091336140.db2.gz HLHDGOCFMWHZFP-CABCVRRESA-N 0 0 324.207 3.447 10 10 DGCERN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1nc(C)sc1C ZINC000179255377 432051805 /nfs/dbraw/zinc/05/18/05/432051805.db2.gz SKXNGGWKGRHFDX-UHFFFAOYSA-N 0 0 317.458 3.488 10 10 DGCERN COc1ccc(O)c([C@H]2CC(c3ccc(Cl)cc3)=NN2)c1 ZINC000020390632 182213336 /nfs/dbraw/zinc/21/33/36/182213336.db2.gz IEILCKOQVATJSS-OAHLLOKOSA-N 0 0 302.761 3.493 10 10 DGCERN CCOc1ccc(/C=C/C(=O)Nc2ccc(N)cc2)cc1OC ZINC000020327282 182207706 /nfs/dbraw/zinc/20/77/06/182207706.db2.gz QVXHEFQPPGRHTE-VZUCSPMQSA-N 0 0 312.369 3.328 10 10 DGCERN CS(=O)(=O)c1ccc(Nc2ccc3c(c2)CCCN3)cc1 ZINC000071215007 533450275 /nfs/dbraw/zinc/45/02/75/533450275.db2.gz QTEKWELBKZWJOZ-UHFFFAOYSA-N 0 0 302.399 3.192 10 10 DGCERN c1cn(Cc2ccccc2)nc1CNCc1ccc2c(c1)CCO2 ZINC000283980447 131037701 /nfs/dbraw/zinc/03/77/01/131037701.db2.gz LMEYLWRXZMHISI-UHFFFAOYSA-N 0 0 319.408 3.156 10 10 DGCERN COc1cccc(CNc2cc(OC)c(F)cc2[N+](=O)[O-])c1O ZINC000091479274 400122675 /nfs/dbraw/zinc/12/26/75/400122675.db2.gz OWQHFBHFJOASAZ-UHFFFAOYSA-N 0 0 322.292 3.069 10 10 DGCERN Nc1ccc(-n2cc(Br)c(C(F)(F)F)n2)cc1 ZINC000536949512 400315073 /nfs/dbraw/zinc/31/50/73/400315073.db2.gz WCNBVXPVFSDCKC-UHFFFAOYSA-N 0 0 306.085 3.236 10 10 DGCERN Cc1ccc(C(=O)N2CCC[C@@]3(CC=CCC3)C2)c(O)c1O ZINC000179499611 228351466 /nfs/dbraw/zinc/35/14/66/228351466.db2.gz DMKGXKREZTZOCN-SFHVURJKSA-N 0 0 301.386 3.369 10 10 DGCERN CN(Cc1ccccc1O)C(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1 ZINC000109088331 431169911 /nfs/dbraw/zinc/16/99/11/431169911.db2.gz HWEKWUKTUMHKKS-UONOGXRCSA-N 0 0 317.335 3.433 10 10 DGCERN CNc1c(Cl)ncnc1NCc1ccc(N2CC=CC2)cc1 ZINC000124988276 431909769 /nfs/dbraw/zinc/90/97/69/431909769.db2.gz WBINGYDAZQWWDG-UHFFFAOYSA-N 0 0 315.808 3.160 10 10 DGCERN CC(C)c1n[nH]cc1C(=O)NCc1c(O)ccc2c1CCCC2 ZINC000193633887 432486959 /nfs/dbraw/zinc/48/69/59/432486959.db2.gz MZCNFHFAZOBNRH-UHFFFAOYSA-N 0 0 313.401 3.048 10 10 DGCERN Cc1ccc([C@H]2OCCC[C@H]2NC(=O)Cc2ccc(N)cc2)cc1 ZINC000262628123 432493945 /nfs/dbraw/zinc/49/39/45/432493945.db2.gz LWTCIWKOWQYBDG-UYAOXDASSA-N 0 0 324.424 3.156 10 10 DGCERN Cc1ccc([C@H]2OCCC[C@@H]2NC(=O)Cc2ccc(N)cc2)cc1 ZINC000262628120 432494739 /nfs/dbraw/zinc/49/47/39/432494739.db2.gz LWTCIWKOWQYBDG-AZUAARDMSA-N 0 0 324.424 3.156 10 10 DGCERN CCn1c(C)nnc1CN1CCCc2cc(OC(F)F)ccc21 ZINC000154961885 432532133 /nfs/dbraw/zinc/53/21/33/432532133.db2.gz ADZBZSBZCKWVJU-UHFFFAOYSA-N 0 0 322.359 3.161 10 10 DGCERN COc1ccc(N(C)Cc2nnc(C(C)C)n2C)cc1Cl ZINC000177070981 432581463 /nfs/dbraw/zinc/58/14/63/432581463.db2.gz AUFGVURMVARRFG-UHFFFAOYSA-N 0 0 308.813 3.237 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@H]1CCO[C@H]1C1CC1 ZINC000230314940 432726879 /nfs/dbraw/zinc/72/68/79/432726879.db2.gz OXYKFUXTDMGHRP-JSGCOSHPSA-N 0 0 302.201 3.356 10 10 DGCERN Cc1csc([C@@H]2COCCN2Cc2cc(Cl)ccc2O)n1 ZINC000190412590 293059189 /nfs/dbraw/zinc/05/91/89/293059189.db2.gz VCSSTHCQKSANHX-ZDUSSCGKSA-N 0 0 324.833 3.384 10 10 DGCERN CC(=O)c1cc(Cl)cc(C[NH2+][C@@H]2[C@H](C)O[C@H](C)[C@H]2C)c1[O-] ZINC000528759667 435028766 /nfs/dbraw/zinc/02/87/66/435028766.db2.gz VFEXKFPYCRYCEW-APKCBFJXSA-N 0 0 311.809 3.150 10 10 DGCERN CC(C)Oc1ccc(N(C)Cc2nnc(C(C)C)n2C)cc1 ZINC000191586268 519780385 /nfs/dbraw/zinc/78/03/85/519780385.db2.gz ONBXKASAWBKVDG-UHFFFAOYSA-N 0 0 302.422 3.362 10 10 DGCERN CCO[C@@H]1C[C@@H]([NH2+][C@@H](C)c2ccc(F)cc2[O-])C12CCOCC2 ZINC000186318484 520373390 /nfs/dbraw/zinc/37/33/90/520373390.db2.gz MIYXPIWMMFSLGS-JCURWCKSSA-N 0 0 323.408 3.156 10 10 DGCERN CCC[C@@H](NCc1cccc(OC)c1O)C(=O)OC(C)(C)C ZINC000156569505 520782489 /nfs/dbraw/zinc/78/24/89/520782489.db2.gz RXXDVUWRTCYQTM-CYBMUJFWSA-N 0 0 309.406 3.001 10 10 DGCERN COc1c(CN(C)c2ccc(OC)c(Cl)c2)c(C)nn1C ZINC000180771203 521815962 /nfs/dbraw/zinc/81/59/62/521815962.db2.gz YHALKERKXILMRA-UHFFFAOYSA-N 0 0 309.797 3.036 10 10 DGCERN COc1ccc2c(c1)CCN2Cc1cn(C)nc1-c1cccnc1 ZINC000127686710 525531084 /nfs/dbraw/zinc/53/10/84/525531084.db2.gz MOVMEQOTZNNUCI-UHFFFAOYSA-N 0 0 320.396 3.053 10 10 DGCERN Oc1ccc(F)cc1CNC1(c2noc(C3CC3)n2)CCCC1 ZINC000180599353 526349137 /nfs/dbraw/zinc/34/91/37/526349137.db2.gz FOTCXIQXPGXOEY-UHFFFAOYSA-N 0 0 317.364 3.351 10 10 DGCERN C[C@H](NC(=O)NCc1ccc(N(C)C)cc1)c1cccs1 ZINC000031726516 620528431 /nfs/dbraw/zinc/52/84/31/620528431.db2.gz WXFZWSLIAQHNQN-LBPRGKRZSA-N 0 0 303.431 3.375 10 10 DGCERN COC[C@@H](C)C(=O)NCc1ccc(N(C)C2CCCCC2)cc1 ZINC000103432545 621367704 /nfs/dbraw/zinc/36/77/04/621367704.db2.gz ICDHIWOLXYPPKB-OAHLLOKOSA-N 0 0 318.461 3.354 10 10 DGCERN COc1ccc(N(C)Cc2nnc(C)n2C2CC2)cc1Cl ZINC000121844192 622186429 /nfs/dbraw/zinc/18/64/29/622186429.db2.gz IAMBZBXKGOGCHU-UHFFFAOYSA-N 0 0 306.797 3.220 10 10 DGCERN CCc1oc(C(=O)N[C@@H](C)c2cc(OC)ccc2O)cc1C ZINC000131217987 626608136 /nfs/dbraw/zinc/60/81/36/626608136.db2.gz JIJMOFSQLTYAIK-NSHDSACASA-N 0 0 303.358 3.356 10 10 DGCERN COC[C@@H](OC(=O)c1cc(C)n(-c2ccccn2)c1C)C1CC1 ZINC000131760704 626676475 /nfs/dbraw/zinc/67/64/75/626676475.db2.gz MXOHZBKJIMHRAE-MRXNPFEDSA-N 0 0 314.385 3.071 10 10 DGCERN CN(C)c1ccc(CNC(=O)/C=C/c2ccnc(Cl)c2)cc1 ZINC000133527095 626804378 /nfs/dbraw/zinc/80/43/78/626804378.db2.gz ZLQSPLYPHHGORL-VMPITWQZSA-N 0 0 315.804 3.131 10 10 DGCERN CC[C@@H](NCc1cc(F)cc(C(C)=O)c1O)c1nccs1 ZINC000185087711 660201087 /nfs/dbraw/zinc/20/10/87/660201087.db2.gz NEXBPEMLOZMVNX-CYBMUJFWSA-N 0 0 308.378 3.431 10 10 DGCERN C[C@@H]1CCN(C(=O)c2cccc(O)c2O)[C@@H]1c1cccc(F)c1 ZINC000185784969 660242142 /nfs/dbraw/zinc/24/21/42/660242142.db2.gz CAAUELNAGVXHRO-BZNIZROVSA-N 0 0 315.344 3.460 10 10 DGCERN C[C@H]1OCC[C@@H]1[NH2+]Cc1cc(Cl)cc(Br)c1[O-] ZINC000708055348 660916805 /nfs/dbraw/zinc/91/68/05/660916805.db2.gz CWPAVQIJGUPQIB-HQJQHLMTSA-N 0 0 320.614 3.075 10 10 DGCERN COc1ccc(O)c(CNC(=O)/C=C\c2ccccc2Cl)c1 ZINC000255169290 655626556 /nfs/dbraw/zinc/62/65/56/655626556.db2.gz OHWPWDNPWOFAGH-TWGQIWQCSA-N 0 0 317.772 3.384 10 10 DGCERN CSCCCCNC(=O)NCc1ccc2c(c1)CCCN2C ZINC000077793127 656293935 /nfs/dbraw/zinc/29/39/35/656293935.db2.gz SIPXYECCRAUOOY-UHFFFAOYSA-N 0 0 321.490 3.011 10 10 DGCERN CC(C)[C@H](C)NC(=O)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000053958696 656529946 /nfs/dbraw/zinc/52/99/46/656529946.db2.gz CNCLSGYQEDDCFK-GOEBONIOSA-N 0 0 320.433 3.127 10 10 DGCERN CCc1noc(C)c1NC(=O)N[C@H](C)c1cc(OC)ccc1O ZINC000155637220 658836233 /nfs/dbraw/zinc/83/62/33/658836233.db2.gz ZFVBOGFFTBVGSR-SECBINFHSA-N 0 0 319.361 3.142 10 10 DGCERN CN(C)c1ccc(CNC(=O)c2cccc3ncccc32)cc1F ZINC000058731465 659102092 /nfs/dbraw/zinc/10/20/92/659102092.db2.gz YMMBVFJCCCZPRV-UHFFFAOYSA-N 0 0 323.371 3.370 10 10 DGCERN CCOCCCCOC(=O)c1cc(C)n(-c2ccccn2)c1C ZINC000174553003 659438607 /nfs/dbraw/zinc/43/86/07/659438607.db2.gz OACSFAVCWGTRHA-UHFFFAOYSA-N 0 0 316.401 3.463 10 10 DGCERN Cc1cc(C(=O)O[C@H](C)[C@H]2CCOC2)c(C)n1-c1ccccn1 ZINC000175253181 659918231 /nfs/dbraw/zinc/91/82/31/659918231.db2.gz PRTUOXLVSPGQMJ-CABCVRRESA-N 0 0 314.385 3.071 10 10 DGCERN CCN(Cc1ccc(N(C)C)cc1)C(=O)NCCCCSC ZINC000077622654 662034195 /nfs/dbraw/zinc/03/41/95/662034195.db2.gz RUXFRUFUKCPTLH-UHFFFAOYSA-N 0 0 323.506 3.427 10 10 DGCERN CC(C)Oc1ccc(N(C)Cc2nsc(N(C)C)n2)cc1 ZINC000191588967 662073041 /nfs/dbraw/zinc/07/30/41/662073041.db2.gz HBXXYLLTNJFCGA-UHFFFAOYSA-N 0 0 306.435 3.028 10 10 DGCERN Cc1ccc([C@@H](C)Nc2cc(-n3cnnn3)ccc2C)c(O)c1 ZINC000192765099 662110527 /nfs/dbraw/zinc/11/05/27/662110527.db2.gz MXALHEQWRXRNMM-CYBMUJFWSA-N 0 0 309.373 3.158 10 10 DGCERN Cc1cccc2c1N[C@H](c1ccc3c(c1)CCCN3C)NC2=O ZINC000194629632 662170490 /nfs/dbraw/zinc/17/04/90/662170490.db2.gz UDDZGAFDZFWBCV-SFHVURJKSA-N 0 0 307.397 3.232 10 10 DGCERN CO[C@@]1(C[NH2+]Cc2cc(Cl)cc(Cl)c2[O-])CCSC1 ZINC000719303651 662273793 /nfs/dbraw/zinc/27/37/93/662273793.db2.gz SQGLDQZWPDJZAL-CYBMUJFWSA-N 0 0 322.257 3.311 10 10 DGCERN C[C@H]([NH2+]Cc1cccc(Br)c1[O-])[C@H]1CCCCO1 ZINC000393685545 685219027 /nfs/dbraw/zinc/21/90/27/685219027.db2.gz VYGZASINIYNAJU-GXFFZTMASA-N 0 0 314.223 3.202 10 10 DGCERN CN1CCCC[C@H]1C[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000044561646 1194286823 /nfs/dbraw/zinc/28/68/23/1194286823.db2.gz ATUHEFLQFDJQPF-LBPRGKRZSA-N 0 0 303.233 3.273 10 10 DGCERN CC(=O)CCC(C)(C)C(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000120501168 1200155177 /nfs/dbraw/zinc/15/51/77/1200155177.db2.gz LSYPTEBRBRFRTF-UHFFFAOYSA-N 0 0 304.434 3.106 10 10 DGCERN CS[C@H](C)C[NH2+]Cc1cc(C)cc(Br)c1[O-] ZINC000134751326 1201202606 /nfs/dbraw/zinc/20/26/06/1201202606.db2.gz VANGLNZXNRGVAX-SECBINFHSA-N 0 0 304.253 3.304 10 10 DGCERN O=C(Cc1ccc(O)c(O)c1)Nc1cccc(Br)c1 ZINC000243357977 1203587233 /nfs/dbraw/zinc/58/72/33/1203587233.db2.gz LYRADEHRLHPWCQ-UHFFFAOYSA-N 0 0 322.158 3.042 10 10 DGCERN CN(Cc1ccccc1O)C(=O)NCCc1cc(F)ccc1F ZINC000176452346 1087772116 /nfs/dbraw/zinc/77/21/16/1087772116.db2.gz SIOWQUCNAJYDST-UHFFFAOYSA-N 0 0 320.339 3.055 10 10 DGCERN Cc1nccn1C[C@@H]1CCC[N@@H+]1Cc1c([O-])ccc(Cl)c1F ZINC000191425895 282214592 /nfs/dbraw/zinc/21/45/92/282214592.db2.gz DDXWXSKCBQXXPP-LBPRGKRZSA-N 0 0 323.799 3.354 10 10 DGCERN CCOc1cccc(CN2CCO[C@H](c3cccs3)C2)c1O ZINC000092593972 185327814 /nfs/dbraw/zinc/32/78/14/185327814.db2.gz QVICLMKYXZIETJ-HNNXBMFYSA-N 0 0 319.426 3.426 10 10 DGCERN COC(=O)/C=C/c1ccc(N2C[C@@H](C)CC[C@H]2C)c([N+](=O)[O-])c1 ZINC000301465728 290850843 /nfs/dbraw/zinc/85/08/43/290850843.db2.gz XFFIAMGFYYJTHT-BPDPDCLSSA-N 0 0 318.373 3.406 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@@H]1C[C@H]2OCCC[C@H]12 ZINC000190335091 432145215 /nfs/dbraw/zinc/14/52/15/432145215.db2.gz GGGNWXUOEOIBQP-RAIGVLPGSA-N 0 0 302.201 3.356 10 10 DGCERN CN(Cc1ccccc1O)C(=O)C(C)(C)c1ccccc1F ZINC000136948291 432167293 /nfs/dbraw/zinc/16/72/93/432167293.db2.gz OFHZKASHTBHCNH-UHFFFAOYSA-N 0 0 301.361 3.468 10 10 DGCERN Nc1ccc(CC(=O)N[C@@H](c2ccccc2)c2cccnc2)cc1 ZINC000178760604 228346245 /nfs/dbraw/zinc/34/62/45/228346245.db2.gz HWRXBJHEQBUTLT-FQEVSTJZSA-N 0 0 317.392 3.112 10 10 DGCERN CN(Cc1ccccc1O)C(=O)C[C@H]1CCOc2ccccc21 ZINC000117971114 431586236 /nfs/dbraw/zinc/58/62/36/431586236.db2.gz RYDLQLPXJGCTNR-CQSZACIVSA-N 0 0 311.381 3.307 10 10 DGCERN Cc1cc(C)cc([C@H]2CCN(C(=O)c3cccc(O)c3O)C2)c1 ZINC000193161046 432456035 /nfs/dbraw/zinc/45/60/35/432456035.db2.gz XOKLFJJWDDYXPS-AWEZNQCLSA-N 0 0 311.381 3.344 10 10 DGCERN COc1ccc(N2CCCN(C(=O)[C@H]3C[C@@H]3C(C)C)CC2)cc1 ZINC000185082411 534002318 /nfs/dbraw/zinc/00/23/18/534002318.db2.gz MDIINNIIGHDROT-MSOLQXFVSA-N 0 0 316.445 3.026 10 10 DGCERN Nc1ccc(CCNC(=O)[C@H]2CCCO[C@H]2c2ccccc2)cc1 ZINC000237946172 527480589 /nfs/dbraw/zinc/48/05/89/527480589.db2.gz DSXAJIKCWXVDSJ-OALUTQOASA-N 0 0 324.424 3.095 10 10 DGCERN COc1ccc(NC(=S)NNc2ccccc2C)cc1F ZINC000726434697 576022150 /nfs/dbraw/zinc/02/21/50/576022150.db2.gz SCYZBSFOGLBRAB-UHFFFAOYSA-N 0 0 305.378 3.456 10 10 DGCERN CN(C)c1ccc2c(c1)OCCN2Cc1ccc2c[nH]nc2c1 ZINC000154907970 620737007 /nfs/dbraw/zinc/73/70/07/620737007.db2.gz LNVHKKBZBVOSRT-UHFFFAOYSA-N 0 0 308.385 3.028 10 10 DGCERN Cc1cc(C(=O)N[C@@H](C)[C@@H](C)CO)c(C)n1-c1cccc(C)c1 ZINC000151809625 620475576 /nfs/dbraw/zinc/47/55/76/620475576.db2.gz CAXRNCHGYQCVQM-ZFWWWQNUSA-N 0 0 314.429 3.149 10 10 DGCERN C[C@@H](NC(=O)NCc1ccc(N(C)C)cc1)c1cccs1 ZINC000031726515 620528437 /nfs/dbraw/zinc/52/84/37/620528437.db2.gz WXFZWSLIAQHNQN-GFCCVEGCSA-N 0 0 303.431 3.375 10 10 DGCERN Cc1cc(C(=O)NCC[C@@H](C)O)c(C)n1-c1ccc(Cl)cc1 ZINC000118718000 621551981 /nfs/dbraw/zinc/55/19/81/621551981.db2.gz OQYVSRLXBVKWIK-GFCCVEGCSA-N 0 0 320.820 3.248 10 10 DGCERN COc1cccc(CNC(=O)c2cc(C)c(F)cc2Cl)c1O ZINC000133584952 626816581 /nfs/dbraw/zinc/81/65/81/626816581.db2.gz BGFRTZGUIGPMBT-UHFFFAOYSA-N 0 0 323.751 3.432 10 10 DGCERN COc1ccc2nc(C(=O)N(C)Cc3ccccc3O)ccc2c1 ZINC000136946893 627104466 /nfs/dbraw/zinc/10/44/66/627104466.db2.gz IDANEEBCVGCAOU-UHFFFAOYSA-N 0 0 322.364 3.221 10 10 DGCERN CC[C@H](NCc1cc(F)cc(C(C)=O)c1O)c1nccs1 ZINC000185087694 660201104 /nfs/dbraw/zinc/20/11/04/660201104.db2.gz NEXBPEMLOZMVNX-ZDUSSCGKSA-N 0 0 308.378 3.431 10 10 DGCERN CCc1cc(C(=O)N[C@@H](C)Cc2ccc(O)c(O)c2)oc1CC ZINC000186406625 660382917 /nfs/dbraw/zinc/38/29/17/660382917.db2.gz JJIUDCUAFDDSBB-NSHDSACASA-N 0 0 317.385 3.177 10 10 DGCERN CC(C)(C)OC(=O)N1CC[C@@](C)([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000701874640 660689510 /nfs/dbraw/zinc/68/95/10/660689510.db2.gz CQUUXYSZFUXXEI-QGZVFWFLSA-N 0 0 324.396 3.020 10 10 DGCERN C[C@@H](COCc1ccccc1)[NH2+]Cc1ccc(F)c(F)c1[O-] ZINC000703394739 660778875 /nfs/dbraw/zinc/77/88/75/660778875.db2.gz MDOOBSAJRRRBAJ-LBPRGKRZSA-N 0 0 307.340 3.365 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]CCc1ccns1 ZINC000709791032 660930532 /nfs/dbraw/zinc/93/05/32/660930532.db2.gz PQDKZUMVLIZCPG-UHFFFAOYSA-N 0 0 303.214 3.488 10 10 DGCERN O=C1NC(=S)S/C1=C\c1ccc(Br)c(F)c1 ZINC000255054256 655579948 /nfs/dbraw/zinc/57/99/48/655579948.db2.gz RUDBYMYXYGKSNB-YWEYNIOJSA-N 0 0 318.192 3.077 10 10 DGCERN CCC1(NC(=O)NCc2ccc(N3CCCC3)cc2)CCC1 ZINC000175960494 655658892 /nfs/dbraw/zinc/65/88/92/655658892.db2.gz JVERDNAKGYFSRT-UHFFFAOYSA-N 0 0 301.434 3.419 10 10 DGCERN COc1ccc(O)c(CNC(=O)C/C=C\c2cccc(F)c2)c1 ZINC000255230405 655666836 /nfs/dbraw/zinc/66/68/36/655666836.db2.gz QUHPLIZOJDBIES-HYXAFXHYSA-N 0 0 315.344 3.260 10 10 DGCERN CCN1CCC[C@H]([NH2+]Cc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000040502301 655698828 /nfs/dbraw/zinc/69/88/28/655698828.db2.gz DHMORZTZBIZDRT-LBPRGKRZSA-N 0 0 303.233 3.273 10 10 DGCERN CC(C)C(=O)Nc1ccc(NC(=O)Cc2ccc(N)cc2)cc1 ZINC000066153926 655934973 /nfs/dbraw/zinc/93/49/73/655934973.db2.gz NAVHFFLOEZEURV-UHFFFAOYSA-N 0 0 311.385 3.045 10 10 DGCERN O=C1/C(=C/c2cocn2)SC(=S)N1c1ccc(F)cc1 ZINC000191220798 656167291 /nfs/dbraw/zinc/16/72/91/656167291.db2.gz GESLKDZPGFIENQ-WZUFQYTHSA-N 0 0 306.343 3.220 10 10 DGCERN CCCN(CCC)c1ccc(CNc2nc3ncccn3n2)cc1 ZINC000195035500 656208228 /nfs/dbraw/zinc/20/82/28/656208228.db2.gz WSHJCICFJLCLLV-UHFFFAOYSA-N 0 0 324.432 3.363 10 10 DGCERN CC1(C)CO[C@@H](C[NH2+]Cc2cccc(Br)c2[O-])C1 ZINC000717395018 661263598 /nfs/dbraw/zinc/26/35/98/661263598.db2.gz NEVDENYGJIYUIJ-LLVKDONJSA-N 0 0 314.223 3.059 10 10 DGCERN CC(=O)c1cc(Cl)cc(CN2CCO[C@@H]3CCCC[C@H]32)c1O ZINC000249892140 657437148 /nfs/dbraw/zinc/43/71/48/657437148.db2.gz UADBKVNAUDJEMW-HZPDHXFCSA-N 0 0 323.820 3.392 10 10 DGCERN COc1cccc(CNC(=O)CCCc2ccc(C)cc2)c1O ZINC000068489310 659954389 /nfs/dbraw/zinc/95/43/89/659954389.db2.gz BYZLZDSAGHDSSC-UHFFFAOYSA-N 0 0 313.397 3.348 10 10 DGCERN COc1ccc(O)c([C@@H](C)N[C@@H](C)c2nc(C(C)(C)C)no2)c1 ZINC000182366188 660048115 /nfs/dbraw/zinc/04/81/15/660048115.db2.gz UESOAWWLFCCRLK-MNOVXSKESA-N 0 0 319.405 3.493 10 10 DGCERN COc1cccc(CNC(=O)/C(C)=C/c2ccc(F)cc2)c1O ZINC000155454326 661847293 /nfs/dbraw/zinc/84/72/93/661847293.db2.gz WPAXTIWQCBGKMP-ZRDIBKRKSA-N 0 0 315.344 3.260 10 10 DGCERN COc1cccc(CNC(=O)C/C=C/c2cccc(F)c2)c1O ZINC000155610203 661849883 /nfs/dbraw/zinc/84/98/83/661849883.db2.gz KRKRBFULWQPAKP-ZZXKWVIFSA-N 0 0 315.344 3.260 10 10 DGCERN COc1ccc(O)c(CNC(=O)/C=C/c2ccccc2Cl)c1 ZINC000155964179 661856174 /nfs/dbraw/zinc/85/61/74/661856174.db2.gz OHWPWDNPWOFAGH-RMKNXTFCSA-N 0 0 317.772 3.384 10 10 DGCERN Cc1ccc(C(=O)NCC2CC2)cc1NCc1ccccc1O ZINC000190359210 662029582 /nfs/dbraw/zinc/02/95/82/662029582.db2.gz LTIQINAWWIWKFW-UHFFFAOYSA-N 0 0 310.397 3.453 10 10 DGCERN CC[C@@H](NCc1nn(C)cc1Br)c1ccccc1O ZINC000393348501 685215941 /nfs/dbraw/zinc/21/59/41/685215941.db2.gz MWIRHAJACCCWIN-GFCCVEGCSA-N 0 0 324.222 3.129 10 10 DGCERN c1cc(N2CCOCC2)ccc1CNc1ccc2c(c1)CCCO2 ZINC000383574690 1177039233 /nfs/dbraw/zinc/03/92/33/1177039233.db2.gz GCDSRHCGDMPENW-UHFFFAOYSA-N 0 0 324.424 3.460 10 10 DGCERN C[C@H]1CN(Cc2ccccc2)C[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000389837857 1197710756 /nfs/dbraw/zinc/71/07/56/1197710756.db2.gz LINHCLJMTLPWJB-KSSFIOAISA-N 0 0 314.404 3.141 10 10 DGCERN CC(=O)c1cc(F)cc(CN2Cc3cccc(C#N)c3C2)c1O ZINC000405075358 1199592863 /nfs/dbraw/zinc/59/28/63/1199592863.db2.gz HCNIZWIIMWQVIH-UHFFFAOYSA-N 0 0 310.328 3.121 10 10 DGCERN Cc1nn(C)c2ncc(NCc3cccc(Cl)c3O)cc12 ZINC000164990162 1203722384 /nfs/dbraw/zinc/72/23/84/1203722384.db2.gz PMQJYCQPLHWSDN-UHFFFAOYSA-N 0 0 302.765 3.248 10 10 DGCERN Cc1c(NC(=O)/C=C\c2ccc(O)c(O)c2)cccc1N(C)C ZINC000588407263 1082154897 /nfs/dbraw/zinc/15/48/97/1082154897.db2.gz MTZPABWYSYVXFB-NTMALXAHSA-N 0 0 312.369 3.124 10 10 DGCERN O=C(/C=C\c1cncc(O)c1)N1CCc2c1cccc2Cl ZINC000588409543 1082166859 /nfs/dbraw/zinc/16/68/59/1082166859.db2.gz RVZMFJMHQUWCDP-PLNGDYQASA-N 0 0 300.745 3.043 10 10 DGCERN O=S(=O)(/C=C\c1ccc(F)cc1)Nc1ccc(O)cc1F ZINC000588450353 1082325200 /nfs/dbraw/zinc/32/52/00/1082325200.db2.gz HHGBLPJAXDFWCR-FPLPWBNLSA-N 0 0 311.309 3.083 10 10 DGCERN CCN(CC)c1ccc(NC(=O)Cc2ccc(O)c(O)c2)cc1 ZINC000243281414 1088640395 /nfs/dbraw/zinc/64/03/95/1088640395.db2.gz LARWQMJWUYRNRB-UHFFFAOYSA-N 0 0 314.385 3.125 10 10 DGCERN CC[C@]1(C)C[C@H]1C(=O)N1CCCN(c2ccc(OC)cc2)CC1 ZINC000177207750 529411868 /nfs/dbraw/zinc/41/18/68/529411868.db2.gz YRNKPKQDLVIDGQ-PKOBYXMFSA-N 0 0 316.445 3.170 10 10 DGCERN CN(C)c1ccc([C@H]2N(Cc3ccccc3)C(=O)C2(F)F)cc1 ZINC000040539853 529785626 /nfs/dbraw/zinc/78/56/26/529785626.db2.gz YCGIVBDWEZVBMY-MRXNPFEDSA-N 0 0 316.351 3.471 10 10 DGCERN Cc1cc(O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)c1 ZINC000004654726 181132555 /nfs/dbraw/zinc/13/25/55/181132555.db2.gz NFUYRESOTVGLRL-UHFFFAOYSA-N 0 0 304.301 3.335 10 10 in-vitro DGCERN C[C@@H]([NH2+][C@@H](CN(C)C)c1ccccc1)c1ccc(F)cc1[O-] ZINC000170788910 432081801 /nfs/dbraw/zinc/08/18/01/432081801.db2.gz VVBLAEKWJILUHQ-DYVFJYSZSA-N 0 0 302.393 3.485 10 10 DGCERN COCC(=O)N[C@H](c1ccccc1)c1c(O)ccc2ccccc21 ZINC000040870149 183145544 /nfs/dbraw/zinc/14/55/44/183145544.db2.gz XHMLXYFXDBNOPK-HXUWFJFHSA-N 0 0 321.376 3.397 10 10 DGCERN C[C@@H](N[C@@H](C)c1nnc2n1CCCC2)c1cc(Cl)ccc1O ZINC000185585166 533509405 /nfs/dbraw/zinc/50/94/05/533509405.db2.gz ILQHPGRIMHSUNH-MNOVXSKESA-N 0 0 320.824 3.385 10 10 DGCERN CC1(C2(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O ZINC000034552055 400384978 /nfs/dbraw/zinc/38/49/78/400384978.db2.gz YLISNOGETZWXFI-UHFFFAOYSA-N 0 0 318.328 3.157 10 10 DGCERN COc1ccc(C2=NN[C@@H](c3ccccc3Cl)C2)c(O)c1 ZINC000008472980 431400445 /nfs/dbraw/zinc/40/04/45/431400445.db2.gz ISCCXJHZBXZIOO-CQSZACIVSA-N 0 0 302.761 3.493 10 10 DGCERN CCOc1ccc(O)c(CN2CCO[C@H](c3cccs3)C2)c1 ZINC000092594698 431911326 /nfs/dbraw/zinc/91/13/26/431911326.db2.gz OHSFZPJHZKTXKA-INIZCTEOSA-N 0 0 319.426 3.426 10 10 DGCERN Cc1ccc([C@H]2CN(Cc3ccc(N(C)C)cc3)CCO2)o1 ZINC000093864556 431919167 /nfs/dbraw/zinc/91/91/67/431919167.db2.gz WIFQLKLSCHOFOA-GOSISDBHSA-N 0 0 300.402 3.228 10 10 DGCERN CC[C@H](N[C@H]1CCCn2nc(C)nc21)c1ccc(N(C)C)cc1 ZINC000090225407 431890534 /nfs/dbraw/zinc/89/05/34/431890534.db2.gz OTIWEBPHXBHVHU-IRXDYDNUSA-N 0 0 313.449 3.228 10 10 DGCERN [O-]c1ccc(Cl)c(F)c1C[N@@H+]1CCC[C@H]1Cn1ccnc1 ZINC000191490544 432271360 /nfs/dbraw/zinc/27/13/60/432271360.db2.gz DKZFTOFPMJJOPV-NSHDSACASA-N 0 0 309.772 3.046 10 10 DGCERN CC[C@@H](Nc1cccc(-n2nnnc2C)c1)c1ccccc1O ZINC000192822282 432418679 /nfs/dbraw/zinc/41/86/79/432418679.db2.gz NMGPLPLNXUTSIX-MRXNPFEDSA-N 0 0 309.373 3.240 10 10 DGCERN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000186405238 432593253 /nfs/dbraw/zinc/59/32/53/432593253.db2.gz ASUOVYSDXSYANX-WQVCFCJDSA-N 0 0 317.429 3.361 10 10 DGCERN Cc1nc(C(=O)NCc2ccc(N3CCCC3)cc2)c(C)s1 ZINC000179110308 333146683 /nfs/dbraw/zinc/14/66/83/333146683.db2.gz OXIRHIQZPVFMCK-UHFFFAOYSA-N 0 0 315.442 3.290 10 10 DGCERN CC(C)Oc1nccnc1NCc1ccc(N(C)C)c(F)c1 ZINC000302208429 336354046 /nfs/dbraw/zinc/35/40/46/336354046.db2.gz FMRNAIJIAHKRMN-UHFFFAOYSA-N 0 0 304.369 3.081 10 10 DGCERN Nc1ccc(N2CCC(N3Cc4ccccc4NC3=O)CC2)cc1 ZINC000584622110 337375096 /nfs/dbraw/zinc/37/50/96/337375096.db2.gz RZHAZBTUVLZVAC-UHFFFAOYSA-N 0 0 322.412 3.285 10 10 DGCERN Cc1nnnn1-c1cccc(N[C@@H](C)c2ccc(N(C)C)cc2)c1 ZINC000193012408 501012098 /nfs/dbraw/zinc/01/20/98/501012098.db2.gz YHVMSEMRFUUPBG-ZDUSSCGKSA-N 0 0 322.416 3.210 10 10 DGCERN COc1cccc([C@@H]2CN(Cc3cc(F)ccc3O)CCO2)c1 ZINC000180072315 533734310 /nfs/dbraw/zinc/73/43/10/533734310.db2.gz OMPUVMUVICFVIS-SFHVURJKSA-N 0 0 317.360 3.113 10 10 DGCERN CN(C)c1ccc2c(c1)OCCN2C(=O)CSC(C)(C)C ZINC000173188555 522251448 /nfs/dbraw/zinc/25/14/48/522251448.db2.gz ZFZVQANJKYKTBI-UHFFFAOYSA-N 0 0 308.447 3.010 10 10 DGCERN CN(Cc1ccccc1O)C(=O)NC[C@@H]1C[C@H]1c1ccccc1 ZINC000111891816 523381204 /nfs/dbraw/zinc/38/12/04/523381204.db2.gz PPGQDPOIHWYPDO-IRXDYDNUSA-N 0 0 310.397 3.337 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)NC[C@H]2C[C@@H]2C)cc1F ZINC000731364177 574547957 /nfs/dbraw/zinc/54/79/57/574547957.db2.gz SOTWTUMOMPFHEF-GXTWGEPZSA-N 0 0 307.413 3.127 10 10 DGCERN CCN(CC)c1ccc(CN(C)CC(=O)NC(C)(C)C)cc1F ZINC000120667287 621967136 /nfs/dbraw/zinc/96/71/36/621967136.db2.gz VAGLVHIKCHQRKR-UHFFFAOYSA-N 0 0 323.456 3.018 10 10 DGCERN CC(=O)CCN(C)C(=O)c1cc(C)n(-c2ccccc2C)c1C ZINC000135191286 626915447 /nfs/dbraw/zinc/91/54/47/626915447.db2.gz PFYPJZHTGUFILD-UHFFFAOYSA-N 0 0 312.413 3.454 10 10 DGCERN C[C@H]([NH2+][C@H](Cc1ccccc1)CN(C)C)c1ccc(F)cc1[O-] ZINC000185091554 660201309 /nfs/dbraw/zinc/20/13/09/660201309.db2.gz MKDPNEWOXUGGIG-WMLDXEAASA-N 0 0 316.420 3.355 10 10 DGCERN CC(C)c1noc(CCC[NH2+][C@H](C)c2ccc(F)cc2[O-])n1 ZINC000185319210 660215333 /nfs/dbraw/zinc/21/53/33/660215333.db2.gz LGXOWDDMZKGRGW-LLVKDONJSA-N 0 0 307.369 3.321 10 10 DGCERN C[C@H](COCc1ccccc1)[NH2+]Cc1ccc(F)c(F)c1[O-] ZINC000703394736 660778896 /nfs/dbraw/zinc/77/88/96/660778896.db2.gz MDOOBSAJRRRBAJ-GFCCVEGCSA-N 0 0 307.340 3.365 10 10 DGCERN CCc1cccc(CC(=O)N[C@H](C)c2cc(OC)ccc2O)c1 ZINC000162188804 655850750 /nfs/dbraw/zinc/85/07/50/655850750.db2.gz LMFSYHHBCPBGDV-CYBMUJFWSA-N 0 0 313.397 3.383 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@H]1CCC[C@H](CO)C1 ZINC000311513065 656004115 /nfs/dbraw/zinc/00/41/15/656004115.db2.gz RVXNAIPFRLKJDZ-CABZTGNLSA-N 0 0 304.217 3.340 10 10 DGCERN C[C@]1(C[NH2+]Cc2cc(Br)cc(F)c2[O-])CC1(F)F ZINC000715823838 661215148 /nfs/dbraw/zinc/21/51/48/661215148.db2.gz ABOFDBWBUSXFPV-LLVKDONJSA-N 0 0 324.140 3.429 10 10 DGCERN Cn1c(C(=O)NCc2ccc(O)c(O)c2)ccc1-c1ccccc1 ZINC000159104441 656105635 /nfs/dbraw/zinc/10/56/35/656105635.db2.gz KFSIVXOVFGJBIC-UHFFFAOYSA-N 0 0 322.364 3.033 10 10 DGCERN CCn1c(C)nnc1CSc1ncc(-c2ccccc2)n1C ZINC000194679387 656229462 /nfs/dbraw/zinc/22/94/62/656229462.db2.gz UNZJEAQZAOBBLS-UHFFFAOYSA-N 0 0 313.430 3.299 10 10 DGCERN CN(Cc1ccccc1O)C(=O)NC1C2CC3CC(C2)CC1C3 ZINC000127294928 657746288 /nfs/dbraw/zinc/74/62/88/657746288.db2.gz ZPAUGVYWYFHGJD-UHFFFAOYSA-N 0 0 314.429 3.358 10 10 DGCERN CCCN(Cc1ccccc1O)C(=O)[C@H](C)C1CCOCC1 ZINC000156837449 658950671 /nfs/dbraw/zinc/95/06/71/658950671.db2.gz VNQBANLQMOFKKF-CQSZACIVSA-N 0 0 305.418 3.194 10 10 DGCERN COc1ccc(O)c(CNC(=O)N[C@@H](C)c2cccs2)c1 ZINC000172065681 659314687 /nfs/dbraw/zinc/31/46/87/659314687.db2.gz QEEOJOXUPCLADT-JTQLQIEISA-N 0 0 306.387 3.023 10 10 DGCERN CC(C)[C@H](C)CNC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000172376453 659332818 /nfs/dbraw/zinc/33/28/18/659332818.db2.gz FYXBYCRRNWNZTG-OAHLLOKOSA-N 0 0 303.450 3.378 10 10 DGCERN C[C@@H](C(=O)NCc1c(O)ccc2c1CCCC2)c1cccnc1 ZINC000174077520 659411377 /nfs/dbraw/zinc/41/13/77/659411377.db2.gz ZYXSKJUMIRILGF-CYBMUJFWSA-N 0 0 310.397 3.086 10 10 DGCERN FC(F)(F)Oc1ccc2c(c1)CCCN2Cc1cncnc1 ZINC000182120059 660034988 /nfs/dbraw/zinc/03/49/88/660034988.db2.gz VECXNEOHNDGHAL-UHFFFAOYSA-N 0 0 309.291 3.328 10 10 DGCERN COc1ccc(O)c([C@@H](C)NCc2nc(C3CCCC3)no2)c1 ZINC000182472071 660055829 /nfs/dbraw/zinc/05/58/29/660055829.db2.gz KXOMDNIBVGWVFX-LLVKDONJSA-N 0 0 317.389 3.292 10 10 DGCERN C[C@H]1C[N@@H+]2CCC[C@@H]2CN1Cc1cc(Cl)cc(Cl)c1[O-] ZINC000156074658 661857993 /nfs/dbraw/zinc/85/79/93/661857993.db2.gz JETXGHBMIWWGAU-GXFFZTMASA-N 0 0 315.244 3.368 10 10 DGCERN Cc1ccc(O)c([C@H](C)Nc2cc(-n3cnnn3)ccc2C)c1 ZINC000192767219 662110504 /nfs/dbraw/zinc/11/05/04/662110504.db2.gz WRIIYIQVLYCGFS-ZDUSSCGKSA-N 0 0 309.373 3.158 10 10 DGCERN CC1(C)C[C@H](NC(=O)c2cccc(O)c2O)c2ccccc2O1 ZINC000193134060 662123597 /nfs/dbraw/zinc/12/35/97/662123597.db2.gz NMICAQCPIUOEKT-ZDUSSCGKSA-N 0 0 313.353 3.130 10 10 DGCERN COCC(C)(C)CC[NH2+]Cc1cccc(Br)c1[O-] ZINC000718761313 662261504 /nfs/dbraw/zinc/26/15/04/662261504.db2.gz YGAVHYFOEDIMBQ-UHFFFAOYSA-N 0 0 316.239 3.307 10 10 DGCERN COc1cc(Cl)cc(CNCc2ncc(Cl)s2)c1O ZINC000719442731 662288596 /nfs/dbraw/zinc/28/85/96/662288596.db2.gz BMTLOYQYBHDQFF-UHFFFAOYSA-N 0 0 319.213 3.454 10 10 DGCERN C[C@H]([NH2+]Cc1cc(Cl)cc(Cl)c1[O-])c1cnn(C)c1 ZINC000387973676 1177869645 /nfs/dbraw/zinc/86/96/45/1177869645.db2.gz ZNJUGGAAPOKXQS-QMMMGPOBSA-N 0 0 300.189 3.283 10 10 DGCERN Cc1ccc(C(=O)N(C)[C@H](C)Cc2ccsc2)c(O)c1O ZINC000182555044 1204342498 /nfs/dbraw/zinc/34/24/98/1204342498.db2.gz JEJCMLFSTMYHIV-LLVKDONJSA-N 0 0 305.399 3.171 10 10 DGCERN O=C(/C=C\c1ccc(O)c(O)c1)NC[C@@H]1C[C@H]1c1ccccc1 ZINC000588405008 1082149208 /nfs/dbraw/zinc/14/92/08/1082149208.db2.gz FCDWNAWUFZOIRS-RDIIQDETSA-N 0 0 309.365 3.031 10 10 DGCERN C[C@H]1CCN(C(=O)/C=C\c2cncc(O)c2)c2c(O)cccc21 ZINC000588480166 1082428615 /nfs/dbraw/zinc/42/86/15/1082428615.db2.gz XFACJFDZJRHANN-FJOGCWAESA-N 0 0 310.353 3.046 10 10 DGCERN O=C(Cc1ccc(O)c(O)c1)Nc1cccc(C(F)(F)F)c1 ZINC000244220241 1088835482 /nfs/dbraw/zinc/83/54/82/1088835482.db2.gz VZKFBXBWEQQPDS-UHFFFAOYSA-N 0 0 311.259 3.298 10 10 DGCERN COC(=O)/C=C/c1ccc(N2CCCC(C)(C)C2)c([N+](=O)[O-])c1 ZINC000301221386 283708277 /nfs/dbraw/zinc/70/82/77/283708277.db2.gz BORRHUJDOQWJJG-SOFGYWHQSA-N 0 0 318.373 3.407 10 10 DGCERN CSc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1 ZINC000020289275 182203310 /nfs/dbraw/zinc/20/33/10/182203310.db2.gz SPLRJYIYHKDQOZ-JLHYYAGUSA-N 0 0 304.440 3.475 10 10 DGCERN COc1cc([C@@H](O)COc2ccc(N)cc2)c(OC)cc1Cl ZINC000040352042 183056032 /nfs/dbraw/zinc/05/60/32/183056032.db2.gz MNLNKDYSYTUQDC-AWEZNQCLSA-N 0 0 323.776 3.052 10 10 DGCERN CC[C@H]([NH3+])c1cc(Br)cc(Br)c1[O-] ZINC000060309426 401106165 /nfs/dbraw/zinc/10/61/65/401106165.db2.gz LRAUEPFTVNBFOK-QMMMGPOBSA-N 0 0 309.001 3.327 10 10 DGCERN COc1ccc2c(c1)CCN2Cc1c[nH]nc1-c1cccnc1 ZINC000127691154 227006480 /nfs/dbraw/zinc/00/64/80/227006480.db2.gz CKQSEWHGLZDORL-UHFFFAOYSA-N 0 0 306.369 3.043 10 10 DGCERN Cc1nc([C@H](NCc2ccccc2O)c2ccccc2F)no1 ZINC000114773728 431413498 /nfs/dbraw/zinc/41/34/98/431413498.db2.gz HCTIUXSRACTANL-MRXNPFEDSA-N 0 0 313.332 3.102 10 10 DGCERN COc1ccc(N(CC[C@@H]2CCOC2=O)[C@H](C)C2CC2)cc1 ZINC000120533919 431729920 /nfs/dbraw/zinc/72/99/20/431729920.db2.gz YUFFJVDRCMWMIP-UKRRQHHQSA-N 0 0 303.402 3.253 10 10 DGCERN CN(Cc1ccccc1O)C(=O)N[C@H]1CCOc2ccccc21 ZINC000043165477 431867815 /nfs/dbraw/zinc/86/78/15/431867815.db2.gz VBQOAGUVMXZFTM-HNNXBMFYSA-N 0 0 312.369 3.057 10 10 DGCERN CCO[C@@H]1C[C@@H]([NH2+][C@H](C)c2ccc(F)cc2[O-])C12CCOCC2 ZINC000248638895 432309284 /nfs/dbraw/zinc/30/92/84/432309284.db2.gz MIYXPIWMMFSLGS-CSMYWGQOSA-N 0 0 323.408 3.156 10 10 DGCERN Cc1cccnc1/C=C/C(=O)NCc1ccc2c(c1)CCCN2C ZINC000184462023 432394731 /nfs/dbraw/zinc/39/47/31/432394731.db2.gz IURMZUODVOSFIW-CSKARUKUSA-N 0 0 321.424 3.102 10 10 DGCERN Cc1noc(CC[NH2+][C@H](C)c2cc(Cl)c(Cl)cc2[O-])n1 ZINC000192978273 432436128 /nfs/dbraw/zinc/43/61/28/432436128.db2.gz DBEJOJSYCBBVEH-SSDOTTSWSA-N 0 0 316.188 3.284 10 10 DGCERN CC(=O)c1cc(F)cc(CN2CCCC[C@H]2c2cn[nH]c2)c1O ZINC000175673233 432457311 /nfs/dbraw/zinc/45/73/11/432457311.db2.gz JEHINFUEVZOEOD-INIZCTEOSA-N 0 0 317.364 3.184 10 10 DGCERN CC(C)C[C@H](C)C(=O)N(C)Cc1ccc(N2CCOCC2)cc1 ZINC000184657203 432417696 /nfs/dbraw/zinc/41/76/96/432417696.db2.gz IZADISYZOYPNCF-INIZCTEOSA-N 0 0 318.461 3.164 10 10 DGCERN CC(C)c1n[nH]cc1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000193414284 432472687 /nfs/dbraw/zinc/47/26/87/432472687.db2.gz FKRZKBSGPXCIGU-UHFFFAOYSA-N 0 0 312.417 3.063 10 10 DGCERN CC(=O)[C@H](C)CCCCC(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000155070094 432536323 /nfs/dbraw/zinc/53/63/23/432536323.db2.gz KTERTDGDTUYNEM-CYBMUJFWSA-N 0 0 322.424 3.293 10 10 DGCERN COc1cccc(CNc2ncc(C(F)(F)F)s2)c1O ZINC000276914324 432828012 /nfs/dbraw/zinc/82/80/12/432828012.db2.gz PSXKRCIQUHQGNU-UHFFFAOYSA-N 0 0 304.293 3.488 10 10 DGCERN Cc1cc2c(NCc3ccc(N4CC=CC4)cc3)nccn2n1 ZINC000302562927 433824159 /nfs/dbraw/zinc/82/41/59/433824159.db2.gz MCVAWMBLGHHBGU-UHFFFAOYSA-N 0 0 305.385 3.026 10 10 DGCERN C[C@@H]([NH2+][C@@H](C)c1nnc2n1CCCC2)c1ccc(F)c(F)c1[O-] ZINC000187738920 337269731 /nfs/dbraw/zinc/26/97/31/337269731.db2.gz PNVROBRFAKPNIE-ZJUUUORDSA-N 0 0 322.359 3.010 10 10 DGCERN CCOC(=O)[C@H](N=Nc1cccnc1)C(=O)c1ccc(F)cc1 ZINC000584661052 337378304 /nfs/dbraw/zinc/37/83/04/337378304.db2.gz KMQKFIQQRJXOEE-ATQAJOFPSA-N 0 0 315.304 3.119 10 10 DGCERN Cc1csc([C@H]2CN(Cc3cc(C)c(C)cc3O)CCO2)n1 ZINC000156512130 526446059 /nfs/dbraw/zinc/44/60/59/526446059.db2.gz HPCYKWPDXRKFPP-MRXNPFEDSA-N 0 0 318.442 3.347 10 10 DGCERN Cc1cc(CCNC(=O)c2cc[nH]c2)c(C)n1-c1ccccc1 ZINC000731600107 574553907 /nfs/dbraw/zinc/55/39/07/574553907.db2.gz WBDXVCCLKJLQNV-UHFFFAOYSA-N 0 0 307.397 3.395 10 10 DGCERN Cc1cc(F)cc(C(=O)Nc2cccc(N3CCOCC3)c2)c1 ZINC000742567506 575006464 /nfs/dbraw/zinc/00/64/64/575006464.db2.gz YHELKVZYAQBWOF-UHFFFAOYSA-N 0 0 314.360 3.223 10 10 DGCERN CCCCc1noc([C@H](C)OC(=O)c2ccc(C)c(O)c2O)n1 ZINC000727005584 576093836 /nfs/dbraw/zinc/09/38/36/576093836.db2.gz SZFJGOSFBXZNJW-JTQLQIEISA-N 0 0 320.345 3.050 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)N[C@@H](C)c2ccc(C)o2)c1 ZINC000103511261 621698464 /nfs/dbraw/zinc/69/84/64/621698464.db2.gz FKUAAHTYMZRMDE-RYUDHWBXSA-N 0 0 318.373 3.424 10 10 DGCERN COC[C@H](OC(=O)c1cc(C)n(-c2ccccn2)c1C)C1CC1 ZINC000131760518 626676361 /nfs/dbraw/zinc/67/63/61/626676361.db2.gz MXOHZBKJIMHRAE-INIZCTEOSA-N 0 0 314.385 3.071 10 10 DGCERN CC(=O)CCN(C)C(=O)c1cc(C)n(-c2cccc(C)c2)c1C ZINC000135577701 626956593 /nfs/dbraw/zinc/95/65/93/626956593.db2.gz DYNJNZWUMURUFB-UHFFFAOYSA-N 0 0 312.413 3.454 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@@H]1CCCCC[C@H]1O ZINC000135657997 626961674 /nfs/dbraw/zinc/96/16/74/626961674.db2.gz KLGKSNQLJOHRLS-CHWSQXEVSA-N 0 0 304.217 3.482 10 10 DGCERN COc1cccc([C@@H]2C[C@H]2C(=O)N(C)Cc2ccccc2O)c1 ZINC000106907992 631482153 /nfs/dbraw/zinc/48/21/53/631482153.db2.gz QSIPNDKPQZWGEQ-DLBZAZTESA-N 0 0 311.381 3.163 10 10 DGCERN C[C@@H]([NH2+][C@H](Cc1ccccc1)CN(C)C)c1ccc(F)cc1[O-] ZINC000185091575 660201268 /nfs/dbraw/zinc/20/12/68/660201268.db2.gz MKDPNEWOXUGGIG-RHSMWYFYSA-N 0 0 316.420 3.355 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)N[C@@H]1CCCOC1 ZINC000170934586 660321056 /nfs/dbraw/zinc/32/10/56/660321056.db2.gz RGSIRCFLSWNZBN-CYBMUJFWSA-N 0 0 304.415 3.064 10 10 DGCERN COc1ccc2c(c1)CCN2Cc1ccc2c(c1)CCC(=O)N2C ZINC000186753641 660573129 /nfs/dbraw/zinc/57/31/29/660573129.db2.gz BZESPDBMVXDUHW-UHFFFAOYSA-N 0 0 322.408 3.167 10 10 DGCERN C[C@@H]1[C@@H]([NH2+]Cc2cccc(F)c2[O-])CCN1C(=O)OC(C)(C)C ZINC000700753443 660632949 /nfs/dbraw/zinc/63/29/49/660632949.db2.gz KQTZPBVVNHEERV-RISCZKNCSA-N 0 0 324.396 3.019 10 10 DGCERN C[C@@H](COCc1ccccc1)[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708555065 660923859 /nfs/dbraw/zinc/92/38/59/660923859.db2.gz KYACDGXDJGHCFJ-LBPRGKRZSA-N 0 0 307.340 3.365 10 10 DGCERN COc1cc(N(C)Cc2ccc(C)nc2C)cc(OC)c1OC ZINC000187079866 660948710 /nfs/dbraw/zinc/94/87/10/660948710.db2.gz YZUWVKUVCHUJTB-UHFFFAOYSA-N 0 0 316.401 3.361 10 10 DGCERN COC(=O)/C=C\c1ccc(N(C)Cc2ccco2)c([N+](=O)[O-])c1 ZINC000255106648 655598937 /nfs/dbraw/zinc/59/89/37/655598937.db2.gz OIFIVERGRAJWIJ-VURMDHGXSA-N 0 0 316.313 3.010 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]C[C@@H]1CCCC[C@@H]1O ZINC000077204228 655674598 /nfs/dbraw/zinc/67/45/98/655674598.db2.gz VYPMTIGARYDXNA-ZANVPECISA-N 0 0 304.217 3.340 10 10 DGCERN COC(=O)[C@H](NCc1cc(Cl)ccc1O)c1ccccc1 ZINC000050506546 655793336 /nfs/dbraw/zinc/79/33/36/655793336.db2.gz MLARMFSMMANVOA-OAHLLOKOSA-N 0 0 305.761 3.050 10 10 DGCERN CS[C@@H]1CC[C@@H]1[NH2+]Cc1cccc(Br)c1[O-] ZINC000309900544 656125345 /nfs/dbraw/zinc/12/53/45/656125345.db2.gz HLJIZCHEVKWTRN-WDEREUQCSA-N 0 0 302.237 3.138 10 10 DGCERN CC(C)[C@@H](C)NC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000053958690 656529774 /nfs/dbraw/zinc/52/97/74/656529774.db2.gz CNCLSGYQEDDCFK-ZBFHGGJFSA-N 0 0 320.433 3.127 10 10 DGCERN CCOc1cc(NCCc2ccc(N)cc2)ccc1[N+](=O)[O-] ZINC000261813583 657111713 /nfs/dbraw/zinc/11/17/13/657111713.db2.gz ABHCISKQGXACKM-UHFFFAOYSA-N 0 0 301.346 3.230 10 10 DGCERN CC1([NH2+]Cc2cccc(Br)c2[O-])CC(F)(F)C1 ZINC000720934695 658236801 /nfs/dbraw/zinc/23/68/01/658236801.db2.gz JXWBNYMZBDPYEP-UHFFFAOYSA-N 0 0 306.150 3.432 10 10 DGCERN CC(C)[C@@H](C)CNC(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000172704755 659350849 /nfs/dbraw/zinc/35/08/49/659350849.db2.gz SUFQTOJQSKKXAZ-HNNXBMFYSA-N 0 0 301.434 3.154 10 10 DGCERN Cc1ccc(C)n1-c1ccsc1C(=O)Nc1cn(C)nc1C ZINC000172857053 659361050 /nfs/dbraw/zinc/36/10/50/659361050.db2.gz QMGWEBHIJQYTLW-UHFFFAOYSA-N 0 0 314.414 3.450 10 10 DGCERN COCc1ccsc1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000181152854 659984054 /nfs/dbraw/zinc/98/40/54/659984054.db2.gz GYQVHSXXIAMDRR-UHFFFAOYSA-N 0 0 322.405 3.030 10 10 DGCERN CN(C)c1ccc(CNC(=O)C2(c3ccc(F)cc3)CC2)cc1 ZINC000044333221 661859213 /nfs/dbraw/zinc/85/92/13/661859213.db2.gz JFJCYOKASAMHBP-UHFFFAOYSA-N 0 0 312.388 3.240 10 10 DGCERN Cc1nc(CC(C)C)oc1C(=O)NCc1ccc(N(C)C)cc1 ZINC000188370390 661927454 /nfs/dbraw/zinc/92/74/54/661927454.db2.gz PZWFHAJYLYNQOR-UHFFFAOYSA-N 0 0 315.417 3.178 10 10 DGCERN Cc1ccc([C@H](C)Nc2cc(-n3cnnn3)ccc2C)c(O)c1 ZINC000192765109 662110569 /nfs/dbraw/zinc/11/05/69/662110569.db2.gz MXALHEQWRXRNMM-ZDUSSCGKSA-N 0 0 309.373 3.158 10 10 DGCERN CC(C)(C)CNC(=O)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000193776218 662148482 /nfs/dbraw/zinc/14/84/82/662148482.db2.gz WVOIGTCCIHAJEY-OAHLLOKOSA-N 0 0 320.433 3.129 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)c2scnc2C2CC2)c1 ZINC000089817264 662248543 /nfs/dbraw/zinc/24/85/43/662248543.db2.gz DNCJDALVCIDHBG-VIFPVBQESA-N 0 0 318.398 3.226 10 10 DGCERN CC[C@H](NCc1nn(C)cc1Br)c1ccccc1O ZINC000393348502 685216450 /nfs/dbraw/zinc/21/64/50/685216450.db2.gz MWIRHAJACCCWIN-LBPRGKRZSA-N 0 0 324.222 3.129 10 10 DGCERN CC(=O)c1cc(Cl)cc(CN2CC(C)(C)[C@H]3COC[C@H]32)c1O ZINC000385018929 1177151116 /nfs/dbraw/zinc/15/11/16/1177151116.db2.gz UWBBFLJZHXRONP-LSDHHAIUSA-N 0 0 323.820 3.105 10 10 DGCERN CN1CCCC[C@@H]1C[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000044561645 1194287025 /nfs/dbraw/zinc/28/70/25/1194287025.db2.gz ATUHEFLQFDJQPF-GFCCVEGCSA-N 0 0 303.233 3.273 10 10 DGCERN [O-]c1c(F)cc(Br)cc1C[NH2+]C/C=C/C1CC1 ZINC000715805503 1091009602 /nfs/dbraw/zinc/00/96/02/1091009602.db2.gz XGDCXGCWWILYPS-OWOJBTEDSA-N 0 0 300.171 3.350 10 10 DGCERN CCN(C)c1ccc([C@@H](C)N[C@@H]2CCCn3nc(C)nc32)cc1 ZINC000090227351 185287717 /nfs/dbraw/zinc/28/77/17/185287717.db2.gz LLPRDZWJTARCBV-CXAGYDPISA-N 0 0 313.449 3.228 10 10 DGCERN CC[C@H](N[C@@H]1CCCn2nc(C)nc21)c1ccc(N(C)C)cc1 ZINC000090225405 185287789 /nfs/dbraw/zinc/28/77/89/185287789.db2.gz OTIWEBPHXBHVHU-DLBZAZTESA-N 0 0 313.449 3.228 10 10 DGCERN CN(C)c1ccc(CN2Sc3ccccc3[S@]2=O)cc1 ZINC000005849242 181289350 /nfs/dbraw/zinc/28/93/50/181289350.db2.gz WTCZLZPKZMIPMC-FQEVSTJZSA-N 0 0 304.440 3.298 10 10 DGCERN [O-]c1c(Cl)cccc1C[N@@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000179987213 432075252 /nfs/dbraw/zinc/07/52/52/432075252.db2.gz BMSKWFKKLNPEHG-CYBMUJFWSA-N 0 0 317.820 3.375 10 10 DGCERN NN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S ZINC000016904988 182063853 /nfs/dbraw/zinc/06/38/53/182063853.db2.gz JBMTWGOYDIAHPN-YWEYNIOJSA-N 0 0 305.211 3.068 10 10 DGCERN COc1cc(Cl)c([C@H](O)COc2ccc(N)cc2)cc1OC ZINC000040352073 183056466 /nfs/dbraw/zinc/05/64/66/183056466.db2.gz IRGPYOHXPALLHJ-CQSZACIVSA-N 0 0 323.776 3.052 10 10 DGCERN C[C@@H](N[C@H](C)c1cc(Cl)ccc1O)c1nnc2n1CCCC2 ZINC000185585207 533532961 /nfs/dbraw/zinc/53/29/61/533532961.db2.gz ILQHPGRIMHSUNH-GHMZBOCLSA-N 0 0 320.824 3.385 10 10 DGCERN C[C@@H](N[C@H](C)c1ccc(N(C)C)cc1)c1nnc2n1CCCC2 ZINC000130887242 533534690 /nfs/dbraw/zinc/53/46/90/533534690.db2.gz RVORDTJWYFMRPH-ZIAGYGMSSA-N 0 0 313.449 3.092 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]C1(CCO)CCCC1 ZINC000285650943 131190106 /nfs/dbraw/zinc/19/01/06/131190106.db2.gz YJUVIZUHSYEZAR-UHFFFAOYSA-N 0 0 304.217 3.484 10 10 DGCERN CC[NH2+]Cc1cc(Br)cc(Br)c1[O-] ZINC000032069237 400359015 /nfs/dbraw/zinc/35/90/15/400359015.db2.gz ZIHPNQIAAAJKDV-UHFFFAOYSA-N 0 0 309.001 3.027 10 10 DGCERN Nc1ccc(Cn2ccc(OCc3ccccc3)cc2=O)cc1 ZINC000118230567 400425396 /nfs/dbraw/zinc/42/53/96/400425396.db2.gz VUWKBSARSNAUOW-UHFFFAOYSA-N 0 0 306.365 3.058 10 10 DGCERN Oc1c(Cl)cccc1CNc1cccc2c1OCC[C@H]2O ZINC000185578544 228393990 /nfs/dbraw/zinc/39/39/90/228393990.db2.gz PGMPBCUYJXBXIL-CQSZACIVSA-N 0 0 305.761 3.474 10 10 DGCERN COC(=O)/C=C/c1ccc(N2CC[C@@H](C)[C@@H]2C)c([N+](=O)[O-])c1 ZINC000301491973 277047493 /nfs/dbraw/zinc/04/74/93/277047493.db2.gz OQGWNEVBOATVIW-BAEOLTKYSA-N 0 0 304.346 3.016 10 10 DGCERN COC(=O)/C=C/c1ccc(N2CC[C@@H](C)[C@H]2C)c([N+](=O)[O-])c1 ZINC000301491975 277047535 /nfs/dbraw/zinc/04/75/35/277047535.db2.gz OQGWNEVBOATVIW-ONYUAGEFSA-N 0 0 304.346 3.016 10 10 DGCERN Nc1ccc(-n2ncc(Br)c2C(F)(F)F)cc1 ZINC000036378528 279697423 /nfs/dbraw/zinc/69/74/23/279697423.db2.gz XMNQYPCZDQTZNI-UHFFFAOYSA-N 0 0 306.085 3.236 10 10 DGCERN Nc1ccc(CC(=O)N[C@@H]2CCOc3c(Cl)cccc32)cc1 ZINC000178448728 279697737 /nfs/dbraw/zinc/69/77/37/279697737.db2.gz SAAUGBHVWDQTTJ-OAHLLOKOSA-N 0 0 316.788 3.105 10 10 DGCERN Cc1cc(C(=O)N2CC[C@]3(CCOC3)C2)c(C)n1-c1ccccc1 ZINC000154678088 280337596 /nfs/dbraw/zinc/33/75/96/280337596.db2.gz PMEHMVBXUCXADW-FQEVSTJZSA-N 0 0 324.424 3.347 10 10 DGCERN CCCOc1ccc(CN2CCO[C@@H](c3ccco3)C2)c(O)c1 ZINC000093841684 431917840 /nfs/dbraw/zinc/91/78/40/431917840.db2.gz PXWCWPHBBIBYGK-GOSISDBHSA-N 0 0 317.385 3.348 10 10 DGCERN CC[C@@H](N[C@@H]1CCCn2nc(C)nc21)c1ccc(N(C)C)cc1 ZINC000090225406 431890322 /nfs/dbraw/zinc/89/03/22/431890322.db2.gz OTIWEBPHXBHVHU-IAGOWNOFSA-N 0 0 313.449 3.228 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)[C@@H](C)c2cccnc2)cc1 ZINC000174046368 432317209 /nfs/dbraw/zinc/31/72/09/432317209.db2.gz ADZHROFCQIFXHH-HNNXBMFYSA-N 0 0 311.429 3.348 10 10 DGCERN Cc1ccc([C@@H]2CCCCN2C(=O)c2cccc(O)c2O)o1 ZINC000193089041 432447324 /nfs/dbraw/zinc/44/73/24/432447324.db2.gz BTTDSSMQPZYIAZ-ZDUSSCGKSA-N 0 0 301.342 3.367 10 10 DGCERN Cc1nnc([C@@H](N[C@@H](C)c2ccccc2O)c2ccccc2)[nH]1 ZINC000154166217 432478398 /nfs/dbraw/zinc/47/83/98/432478398.db2.gz UXHGDYVOQICPFB-SJCJKPOMSA-N 0 0 308.385 3.259 10 10 DGCERN CC(=O)c1cc(Cl)cc(C[N@@H+](C)[C@H]2CCN(C)[C@H](C)C2)c1[O-] ZINC000177291969 432609324 /nfs/dbraw/zinc/60/93/24/432609324.db2.gz WJMJADUDRHCCAF-ABAIWWIYSA-N 0 0 324.852 3.163 10 10 DGCERN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000186405200 432592794 /nfs/dbraw/zinc/59/27/94/432592794.db2.gz ASUOVYSDXSYANX-DAXOMENPSA-N 0 0 317.429 3.361 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@H]1CCO[C@@H]1C1CC1 ZINC000230314931 432726816 /nfs/dbraw/zinc/72/68/16/432726816.db2.gz OXYKFUXTDMGHRP-GXTWGEPZSA-N 0 0 302.201 3.356 10 10 DGCERN Cc1ccc([C@H]2CCCCN2C(=O)c2cccc(O)c2O)o1 ZINC000193089055 301816648 /nfs/dbraw/zinc/81/66/48/301816648.db2.gz BTTDSSMQPZYIAZ-CYBMUJFWSA-N 0 0 301.342 3.367 10 10 DGCERN C[C@@H]([NH2+][C@H](C)c1ccc(F)c(F)c1[O-])c1nnc2n1CCCC2 ZINC000187738955 337269700 /nfs/dbraw/zinc/26/97/00/337269700.db2.gz PNVROBRFAKPNIE-NXEZZACHSA-N 0 0 322.359 3.010 10 10 DGCERN Oc1ccc(F)cc1CN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000180287033 526348379 /nfs/dbraw/zinc/34/83/79/526348379.db2.gz KLASXULQUTVEGO-CZUORRHYSA-N 0 0 323.314 3.117 10 10 DGCERN Cc1nccc(CN2CCCc3cc(OC(F)F)ccc32)n1 ZINC000366432385 527328585 /nfs/dbraw/zinc/32/85/85/527328585.db2.gz QHWKZNSXDARMLG-UHFFFAOYSA-N 0 0 305.328 3.339 10 10 DGCERN CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1ccc(F)cc1[O-] ZINC000185683954 528332335 /nfs/dbraw/zinc/33/23/35/528332335.db2.gz JAYPRKSLQLJLFR-BXUZGUMPSA-N 0 0 318.396 3.432 10 10 DGCERN CC(C)c1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(F)ccc1O ZINC000185685063 528333217 /nfs/dbraw/zinc/33/32/17/528333217.db2.gz XGOYGJCEVKYLHE-SMDDNHRTSA-N 0 0 318.396 3.432 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)c2cccc(OC)c2F)c1 ZINC000153918984 620622964 /nfs/dbraw/zinc/62/29/64/620622964.db2.gz VJRROKWRIGOSBE-JTQLQIEISA-N 0 0 319.332 3.040 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)CCCC[C@@H](C)C(C)=O)c1 ZINC000153928721 620623301 /nfs/dbraw/zinc/62/33/01/620623301.db2.gz DCMOPSPVXDZUGI-CHWSQXEVSA-N 0 0 321.417 3.364 10 10 DGCERN CN(C)c1ccc(CNC(=O)C[C@@H]2CCOc3ccccc32)cc1 ZINC000117581526 621416451 /nfs/dbraw/zinc/41/64/51/621416451.db2.gz AUEVDCLQBQSQFV-INIZCTEOSA-N 0 0 324.424 3.325 10 10 DGCERN COc1ccc(N(C)CC(=O)Nc2ccccc2F)cc1F ZINC000121783046 622181605 /nfs/dbraw/zinc/18/16/05/622181605.db2.gz FSLJFJVFMLIKMH-UHFFFAOYSA-N 0 0 306.312 3.048 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)NCCC2=CCCC2)c1 ZINC000126120314 623684759 /nfs/dbraw/zinc/68/47/59/623684759.db2.gz WYJIBGQWYHSZCZ-GFCCVEGCSA-N 0 0 304.390 3.261 10 10 DGCERN COc1cccc([C@H]2C[C@H]2C(=O)N(C)Cc2ccccc2O)c1 ZINC000106907989 631482030 /nfs/dbraw/zinc/48/20/30/631482030.db2.gz QSIPNDKPQZWGEQ-IAGOWNOFSA-N 0 0 311.381 3.163 10 10 DGCERN C[C@@H]1C[C@H]1NC(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000108583946 631907184 /nfs/dbraw/zinc/90/71/84/631907184.db2.gz KUBKORRUZKVOCE-RHSMWYFYSA-N 0 0 301.434 3.131 10 10 DGCERN CN(C)c1ccc([C@H]2Nc3cc(Cl)ccc3C(=O)N2)cc1 ZINC000073649651 660443449 /nfs/dbraw/zinc/44/34/49/660443449.db2.gz YGHOJDBCMXHTHS-HNNXBMFYSA-N 0 0 301.777 3.260 10 10 DGCERN Cc1cnc([C@@H](C)NCc2ccc(Br)cc2O)o1 ZINC000700992962 660647646 /nfs/dbraw/zinc/64/76/46/660647646.db2.gz KVAGRSLZBOSONR-SECBINFHSA-N 0 0 311.179 3.302 10 10 DGCERN C[C@]12C[NH2+]C[C@@]1(C)CN(Cc1cc(Cl)cc(Cl)c1[O-])C2 ZINC000702613569 660732870 /nfs/dbraw/zinc/73/28/70/660732870.db2.gz YNRNHQXLGOEUCL-GASCZTMLSA-N 0 0 315.244 3.130 10 10 DGCERN C[C@H]1[C@H]([NH2+]Cc2cccc(F)c2[O-])CCN1Cc1ccccc1 ZINC000309911662 656102192 /nfs/dbraw/zinc/10/21/92/656102192.db2.gz SDFTUSDCOLVHOI-KBXCAEBGSA-N 0 0 314.404 3.284 10 10 DGCERN [O-]c1c(Cl)cccc1C[NH2+]CC1CCC2(CC1)OCCO2 ZINC000194998240 656207335 /nfs/dbraw/zinc/20/73/35/656207335.db2.gz IAQJNMWZHMUYMN-UHFFFAOYSA-N 0 0 311.809 3.069 10 10 DGCERN O=C1CSc2ccc(NCc3cccc(F)c3O)cc2N1 ZINC000164986622 658960039 /nfs/dbraw/zinc/96/00/39/658960039.db2.gz GAUPWAATAHGOFG-UHFFFAOYSA-N 0 0 304.346 3.188 10 10 DGCERN CCCN(Cc1nnc(C)n1C1CC1)Cc1ccccc1O ZINC000170779122 659236695 /nfs/dbraw/zinc/23/66/95/659236695.db2.gz GTARYPCMFAPFFI-UHFFFAOYSA-N 0 0 300.406 3.039 10 10 DGCERN Cc1cc(C(=O)N[C@@H]2CCCOC2)c(C)n1-c1ccccc1C ZINC000170936859 659249472 /nfs/dbraw/zinc/24/94/72/659249472.db2.gz BDBNMHNKEYQGAQ-MRXNPFEDSA-N 0 0 312.413 3.311 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)NCCC2CCCC2)c1 ZINC000171733474 659295958 /nfs/dbraw/zinc/29/59/58/659295958.db2.gz YSUYEAQHJQBASI-GFCCVEGCSA-N 0 0 306.406 3.341 10 10 DGCERN C[C@H](C(=O)NCc1c(O)ccc2c1CCCC2)c1cccnc1 ZINC000174077461 659411652 /nfs/dbraw/zinc/41/16/52/659411652.db2.gz ZYXSKJUMIRILGF-ZDUSSCGKSA-N 0 0 310.397 3.086 10 10 DGCERN C[C@]1(C(=O)NCCc2ccc(N)cc2)CCCc2ccccc21 ZINC000237556257 659928816 /nfs/dbraw/zinc/92/88/16/659928816.db2.gz MCYFZSHKKLGTIP-FQEVSTJZSA-N 0 0 308.425 3.222 10 10 DGCERN CCN(C(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](C)c1cccnc1 ZINC000181090115 659979654 /nfs/dbraw/zinc/97/96/54/659979654.db2.gz BCMHVRHUOKYCLN-XOVSCCBYSA-N 0 0 312.369 3.116 10 10 DGCERN CCN(C(=O)/C=C/c1ccc(O)c(O)c1)[C@H](C)c1cccnc1 ZINC000181090128 659979800 /nfs/dbraw/zinc/97/98/00/659979800.db2.gz BCMHVRHUOKYCLN-BUUCAEBMSA-N 0 0 312.369 3.116 10 10 DGCERN COc1ccc(O)c(CNC(=O)c2c(C)oc3ccccc32)c1 ZINC000184718185 660182828 /nfs/dbraw/zinc/18/28/28/660182828.db2.gz RLIFIMGTYUTBFL-UHFFFAOYSA-N 0 0 311.337 3.385 10 10 DGCERN C[C@@]1(C(=O)NCc2ccc(O)c(O)c2)CCCc2ccccc21 ZINC000158992339 661881020 /nfs/dbraw/zinc/88/10/20/661881020.db2.gz POKGPEODWDTRHZ-LJQANCHMSA-N 0 0 311.381 3.008 10 10 DGCERN CC(C)(CCS(=O)(=O)Nc1ccc(O)cc1F)C1CC1 ZINC000717909616 662197239 /nfs/dbraw/zinc/19/72/39/662197239.db2.gz KKNPAYUPUMTAJL-UHFFFAOYSA-N 0 0 301.383 3.099 10 10 DGCERN O=C(NCc1ccc(O)c(O)c1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000159102341 1202604468 /nfs/dbraw/zinc/60/44/68/1202604468.db2.gz OMLWHLXMJGIFFW-UONOGXRCSA-N 0 0 317.772 3.171 10 10 DGCERN CN(Cc1ccc(Cl)cc1)C(=O)/C=C\c1ccc(O)c(O)c1 ZINC000588403240 1082146052 /nfs/dbraw/zinc/14/60/52/1082146052.db2.gz BSVGLQMXADVRQS-UITAMQMPSA-N 0 0 317.772 3.423 10 10 DGCERN C/C(=C\c1ccc(C)cc1)C(=O)NCCc1ccc(O)c(O)c1 ZINC000588401415 1083160994 /nfs/dbraw/zinc/16/09/94/1083160994.db2.gz OMYREKBZHRSHCC-SDNWHVSQSA-N 0 0 311.381 3.168 10 10 DGCERN CSc1ccc(CNC(=O)/C=C\c2ccc(O)c(O)c2)cc1 ZINC000588406243 1083161161 /nfs/dbraw/zinc/16/11/61/1083161161.db2.gz YYKXMYOSUMZMNR-UITAMQMPSA-N 0 0 315.394 3.149 10 10 DGCERN C[C@@H](C[NH2+]Cc1cc(Br)cc(F)c1[O-])C1CC1 ZINC000715746561 1090946466 /nfs/dbraw/zinc/94/64/66/1090946466.db2.gz REGKAQSIVMRGKD-QMMMGPOBSA-N 0 0 302.187 3.430 10 10 DGCERN CN(C)c1ccc(CN2CCO[C@@H](c3cccs3)C2)cc1 ZINC000092593343 185327909 /nfs/dbraw/zinc/32/79/09/185327909.db2.gz YZFQRISPBCGLBA-MRXNPFEDSA-N 0 0 302.443 3.388 10 10 DGCERN CN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2C(N)=S)cc1 ZINC000072413044 191155747 /nfs/dbraw/zinc/15/57/47/191155747.db2.gz JYKCBDMBZFRJBB-QGZVFWFLSA-N 0 0 324.453 3.147 10 10 DGCERN Oc1cc2c(cc1CN1CCc3[nH]c4ccccc4c3C1)OCO2 ZINC000179849801 432072948 /nfs/dbraw/zinc/07/29/48/432072948.db2.gz LMWGKPYNPJBMFV-UHFFFAOYSA-N 0 0 322.364 3.161 10 10 DGCERN CC1(C)OC(=O)C(C=Nc2cc(Cl)ccc2Cl)C(=O)O1 ZINC000006666375 181367561 /nfs/dbraw/zinc/36/75/61/181367561.db2.gz CJBXDSYUTBKSIA-UHFFFAOYSA-N 0 0 316.140 3.125 10 10 DGCERN Cc1cc(C(=O)N2CCS[C@@H](C)C2)c(C)n1-c1ccccn1 ZINC000171571954 432147339 /nfs/dbraw/zinc/14/73/39/432147339.db2.gz TZXVCAODXGKPRV-ZDUSSCGKSA-N 0 0 315.442 3.067 10 10 DGCERN Cc1[nH]c2ccc(C)cc2c1/C=C1/C(=N)N2OC(C)=CC2=NC1=O ZINC000032969665 257211924 /nfs/dbraw/zinc/21/19/24/257211924.db2.gz FVSDJTXCXJYFEL-PUOZGBORSA-N 0 0 320.352 3.235 10 10 DGCERN COc1cccc(/C=C2/SC(=S)N(C(C)C)C2=O)c1O ZINC000033712998 286439063 /nfs/dbraw/zinc/43/90/63/286439063.db2.gz USJZPPKZJGFWOK-YRNVUSSQSA-N 0 0 309.412 3.010 10 10 DGCERN CCc1oc(C(=O)N2CCOc3cc(N(C)C)ccc32)cc1C ZINC000120899785 226962671 /nfs/dbraw/zinc/96/26/71/226962671.db2.gz ZNGTXTITXQZZAE-UHFFFAOYSA-N 0 0 314.385 3.256 10 10 DGCERN CN(Cc1ccccc1O)C(=O)[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 ZINC000109088328 431169833 /nfs/dbraw/zinc/16/98/33/431169833.db2.gz HWEKWUKTUMHKKS-ZIAGYGMSSA-N 0 0 317.335 3.433 10 10 DGCERN COc1cccc(CNC(=O)NC2CCC(C)(C)CC2)c1O ZINC000074527282 431430329 /nfs/dbraw/zinc/43/03/29/431430329.db2.gz HFNJMUYJEMBOMR-UHFFFAOYSA-N 0 0 306.406 3.169 10 10 DGCERN Cc1cnn([C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)c1 ZINC000123024968 431852510 /nfs/dbraw/zinc/85/25/10/431852510.db2.gz HVSNAUDMNOTSCM-HNNXBMFYSA-N 0 0 305.809 3.388 10 10 DGCERN CC(=O)c1cc(Cl)cc(C[N@@H+](C)[C@@H]2CCN(C)[C@H](C)C2)c1[O-] ZINC000177291942 432609660 /nfs/dbraw/zinc/60/96/60/432609660.db2.gz WJMJADUDRHCCAF-IAQYHMDHSA-N 0 0 324.852 3.163 10 10 DGCERN CN1CCc2cc(CNc3ccc4c(c3)CN(C)C(=O)N4)ccc21 ZINC000187467215 432666125 /nfs/dbraw/zinc/66/61/25/432666125.db2.gz OVIOHSPYJFZDGM-UHFFFAOYSA-N 0 0 322.412 3.268 10 10 DGCERN CC(C)(C)OC(=O)NCCC[NH2+]Cc1cccc(Cl)c1[O-] ZINC000224795569 432685586 /nfs/dbraw/zinc/68/55/86/432685586.db2.gz LHCVTSAFHMILBV-UHFFFAOYSA-N 0 0 314.813 3.050 10 10 DGCERN COC(=O)/C=C/c1ccc(N2C[C@H](C)CC[C@H]2C)c([N+](=O)[O-])c1 ZINC000301465730 433567451 /nfs/dbraw/zinc/56/74/51/433567451.db2.gz XFFIAMGFYYJTHT-SKFMMRCFSA-N 0 0 318.373 3.406 10 10 DGCERN COc1ccc(N2CCCN(C(=O)[C@H]3C[C@H]3C(C)C)CC2)cc1 ZINC000185082399 534002488 /nfs/dbraw/zinc/00/24/88/534002488.db2.gz MDIINNIIGHDROT-ROUUACIJSA-N 0 0 316.445 3.026 10 10 DGCERN CN(C)C[C@@H]([NH2+]Cc1cccc(Cl)c1[O-])c1ccccc1 ZINC000158083902 521829938 /nfs/dbraw/zinc/82/99/38/521829938.db2.gz TXWHPACFTMNELJ-MRXNPFEDSA-N 0 0 304.821 3.438 10 10 DGCERN COc1ccc(O)c(CN2CCC[C@H]2c2noc(C(C)C)n2)c1 ZINC000179967777 524741392 /nfs/dbraw/zinc/74/13/92/524741392.db2.gz MSLNXAPINKDXSS-AWEZNQCLSA-N 0 0 317.389 3.244 10 10 DGCERN Cc1cc(CCNC(=O)C2=COCC2)c(C)n1-c1ccccc1 ZINC000734120959 574652036 /nfs/dbraw/zinc/65/20/36/574652036.db2.gz AMZKMRZKIDMYHO-UHFFFAOYSA-N 0 0 310.397 3.057 10 10 DGCERN Cc1cc(CCNC(=O)N(C)C2CC2)c(C)n1-c1ccccc1 ZINC000734267273 574655339 /nfs/dbraw/zinc/65/53/39/574655339.db2.gz ZLJIEKFEVTZOFQ-UHFFFAOYSA-N 0 0 311.429 3.440 10 10 DGCERN Cc1cc(N(C)C)ccc1CNC(=S)NCc1ccccc1 ZINC000734384372 574660156 /nfs/dbraw/zinc/66/01/56/574660156.db2.gz INFAZRQNCRXPII-UHFFFAOYSA-N 0 0 313.470 3.225 10 10 DGCERN COC(=O)/C(C)=C/CSc1ncc(-c2ccccc2)n1C ZINC000742206122 574985397 /nfs/dbraw/zinc/98/53/97/574985397.db2.gz AOWSQFWFWIRBLI-FMIVXFBMSA-N 0 0 302.399 3.299 10 10 DGCERN S=C(NCc1ccccc1)NCc1ccc(N2CC=CC2)cc1 ZINC000740631447 575194373 /nfs/dbraw/zinc/19/43/73/575194373.db2.gz OICKDAHHWAXTAY-UHFFFAOYSA-N 0 0 323.465 3.227 10 10 DGCERN C[C@@H]1C[C@@H]1CNC(=O)N(Cc1ccco1)Cc1ccccc1O ZINC000726100832 576006974 /nfs/dbraw/zinc/00/69/74/576006974.db2.gz XPALTPOXEBTEGC-UKRRQHHQSA-N 0 0 314.385 3.353 10 10 DGCERN CCc1onc(C)c1C(=O)NCc1c(O)ccc2c1CCCC2 ZINC000184991781 660197228 /nfs/dbraw/zinc/19/72/28/660197228.db2.gz PHMZBCWSOIHIGC-UHFFFAOYSA-N 0 0 314.385 3.060 10 10 DGCERN C[C@@H]([NH2+][C@@H](Cc1ccccc1)CN(C)C)c1ccc(F)cc1[O-] ZINC000185091535 660201270 /nfs/dbraw/zinc/20/12/70/660201270.db2.gz MKDPNEWOXUGGIG-PBHICJAKSA-N 0 0 316.420 3.355 10 10 DGCERN CCc1onc(C)c1C(=O)NCc1ccc(N2CCCC2)cc1 ZINC000185711465 660237551 /nfs/dbraw/zinc/23/75/51/660237551.db2.gz LWIKXDGNGJGPBM-UHFFFAOYSA-N 0 0 313.401 3.076 10 10 DGCERN [O-]c1c(Br)cccc1C[NH2+]CC[C@@H]1CCSC1 ZINC000704816332 660820636 /nfs/dbraw/zinc/82/06/36/660820636.db2.gz UXXHDMOZBFVCKD-SNVBAGLBSA-N 0 0 316.264 3.388 10 10 DGCERN C[C@@H](O)C(C)(C)[NH2+]Cc1cc(Cl)cc(Br)c1[O-] ZINC000708100164 660918054 /nfs/dbraw/zinc/91/80/54/660918054.db2.gz SLYDGESXEBDBPZ-SSDOTTSWSA-N 0 0 322.630 3.057 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]C[C@H]1CCCC[C@H]1O ZINC000077204233 655674621 /nfs/dbraw/zinc/67/46/21/655674621.db2.gz VYPMTIGARYDXNA-NOZJJQNGSA-N 0 0 304.217 3.340 10 10 DGCERN CS(=O)(=O)c1ccc(Nc2ccc3c(c2)CCCN3)c(F)c1 ZINC000262506859 655861208 /nfs/dbraw/zinc/86/12/08/655861208.db2.gz MNDIHQOEWXLJGV-UHFFFAOYSA-N 0 0 320.389 3.331 10 10 DGCERN CC(C)(C)OCC[NH2+]Cc1cc(Br)cc(F)c1[O-] ZINC000715759513 661214429 /nfs/dbraw/zinc/21/44/29/661214429.db2.gz OBNLCCVMHCCMOI-UHFFFAOYSA-N 0 0 320.202 3.199 10 10 DGCERN Cc1nc2cc(NC(=O)/C=C/c3ccc(O)c(O)c3)ccc2o1 ZINC000180609519 656094081 /nfs/dbraw/zinc/09/40/81/656094081.db2.gz DMRNEOZBQHSAHJ-XVNBXDOJSA-N 0 0 310.309 3.199 10 10 DGCERN CCc1cc(NC(=O)NCCc2ccc(O)c(O)c2)ccc1C ZINC000181967456 656101606 /nfs/dbraw/zinc/10/16/06/656101606.db2.gz JQDUTEJEFISJSG-UHFFFAOYSA-N 0 0 314.385 3.333 10 10 DGCERN [O-]c1c(Cl)cccc1C[NH2+]C[C@H]1CC[C@H](C(F)(F)F)O1 ZINC000722402963 656716783 /nfs/dbraw/zinc/71/67/83/656716783.db2.gz BEDZYTSKWWQFQT-MWLCHTKSSA-N 0 0 309.715 3.245 10 10 DGCERN CC(C)Cn1ccnc1CN[C@@H](C)c1ccc(N(C)C)cc1 ZINC000164779790 658945085 /nfs/dbraw/zinc/94/50/85/658945085.db2.gz ROYWCDYABVWFTL-HNNXBMFYSA-N 0 0 300.450 3.456 10 10 DGCERN CCCN(Cc1ccccc1O)C(=O)[C@@H](C)C1CCOCC1 ZINC000156837321 658951207 /nfs/dbraw/zinc/95/12/07/658951207.db2.gz VNQBANLQMOFKKF-AWEZNQCLSA-N 0 0 305.418 3.194 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+]CC1CCC(O)CC1 ZINC000227646002 659160132 /nfs/dbraw/zinc/16/01/32/659160132.db2.gz JLIRCWFQFBGIDZ-UHFFFAOYSA-N 0 0 304.217 3.340 10 10 DGCERN Cc1cc(C(=O)N[C@H]2CCCOC2)c(C)n1-c1ccccc1C ZINC000170936863 659249513 /nfs/dbraw/zinc/24/95/13/659249513.db2.gz BDBNMHNKEYQGAQ-INIZCTEOSA-N 0 0 312.413 3.311 10 10 DGCERN CN(C)c1ccc2c(c1)OCCN2Cc1csc([N+](=O)[O-])c1 ZINC000175028077 659915270 /nfs/dbraw/zinc/91/52/70/659915270.db2.gz OIGBMWKCCVXDGG-UHFFFAOYSA-N 0 0 319.386 3.121 10 10 DGCERN CO[C@H](C)c1cccc(NC(=O)c2ccc(C)c(O)c2O)c1 ZINC000179474031 659930163 /nfs/dbraw/zinc/93/01/63/659930163.db2.gz KPOLHZHRZLLVIP-LLVKDONJSA-N 0 0 301.342 3.366 10 10 DGCERN Nc1ccc(CCNC(=O)[C@@H]2CCCO[C@H]2c2ccccc2)cc1 ZINC000237941584 659949288 /nfs/dbraw/zinc/94/92/88/659949288.db2.gz DSXAJIKCWXVDSJ-MOPGFXCFSA-N 0 0 324.424 3.095 10 10 DGCERN COc1cccc(CNC(=O)CSc2ccccc2C)c1O ZINC000068488860 659954462 /nfs/dbraw/zinc/95/44/62/659954462.db2.gz KMLGNNZEGKPVGV-UHFFFAOYSA-N 0 0 317.410 3.118 10 10 DGCERN O=C(/C=C/c1cnc2ccccc2n1)N1CCc2c1cccc2F ZINC000183756648 660136008 /nfs/dbraw/zinc/13/60/08/660136008.db2.gz JXZKGGWFRQWHMM-CMDGGOBGSA-N 0 0 319.339 3.371 10 10 DGCERN Cc1nc(C)c(Br)c(Sc2nccs2)n1 ZINC000306492581 1199696107 /nfs/dbraw/zinc/69/61/07/1199696107.db2.gz QHJXHXLQRXLJDF-UHFFFAOYSA-N 0 0 302.222 3.464 10 10 DGCERN CN1CCCc2cc(CNC(=O)N3C[C@@H]4CCC[C@@H]4C3)ccc21 ZINC000119304320 1200054868 /nfs/dbraw/zinc/05/48/68/1200054868.db2.gz LCBGNJKLLCMYHV-CALCHBBNSA-N 0 0 313.445 3.011 10 10 DGCERN CC(C)(C)C1CCN(C(=O)/C=C\c2ccc(O)c(O)c2)CC1 ZINC000588408009 1082162640 /nfs/dbraw/zinc/16/26/40/1082162640.db2.gz SAFUQQXELYKLIU-ALCCZGGFSA-N 0 0 303.402 3.396 10 10 DGCERN CCN(C(=O)/C=C\c1ccc(O)c(O)c1)[C@@H](C)c1cccnc1 ZINC000588407942 1082162816 /nfs/dbraw/zinc/16/28/16/1082162816.db2.gz BCMHVRHUOKYCLN-JWJUJFCLSA-N 0 0 312.369 3.116 10 10 DGCERN C[C@H](Cc1ccsc1)N(C)C(=O)/C=C/c1ccc(O)c(O)c1 ZINC000181156902 1093891072 /nfs/dbraw/zinc/89/10/72/1093891072.db2.gz UIEYUFXCRTWGAV-FVOPLDGLSA-N 0 0 317.410 3.262 10 10 DGCERN Nc1ccc(OCc2nc3cc(Br)ccc3[nH]2)cc1 ZINC000096914513 185391332 /nfs/dbraw/zinc/39/13/32/185391332.db2.gz NLKQUJYMFUXDEF-UHFFFAOYSA-N 0 0 318.174 3.487 10 10 DGCERN COC(=O)/C=C/c1ccc(N2CCCC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000105777705 432019388 /nfs/dbraw/zinc/01/93/88/432019388.db2.gz VDYUCUIHWOHVHE-CRALRDPISA-N 0 0 304.346 3.160 10 10 DGCERN CCO[C@@H]1C[C@@H](N(C)C(=O)Cc2ccc(N)cc2)C12CCCC2 ZINC000236867023 202043464 /nfs/dbraw/zinc/04/34/64/202043464.db2.gz VHQYVVXOFMCHIB-IAGOWNOFSA-N 0 0 316.445 3.008 10 10 DGCERN COC(C)(C)C(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000171587956 432148960 /nfs/dbraw/zinc/14/89/60/432148960.db2.gz LKIAUVPCUFGXDU-UHFFFAOYSA-N 0 0 304.434 3.060 10 10 DGCERN COc1cc([C@H](O)COc2ccc(N)cc2)c(OC)cc1Cl ZINC000040352039 183056316 /nfs/dbraw/zinc/05/63/16/183056316.db2.gz MNLNKDYSYTUQDC-CQSZACIVSA-N 0 0 323.776 3.052 10 10 DGCERN CN(C(=O)c1cc(Br)ccc1F)c1ccc(N)cc1 ZINC000034939030 400386546 /nfs/dbraw/zinc/38/65/46/400386546.db2.gz LTSQMXAQODFJNA-UHFFFAOYSA-N 0 0 323.165 3.447 10 10 DGCERN COc1ccc(O)c(CNC(=O)[C@H]2C[C@@H]2C2CCCCC2)c1 ZINC000173580783 228282153 /nfs/dbraw/zinc/28/21/53/228282153.db2.gz CFYDADAEPRJJQE-CVEARBPZSA-N 0 0 303.402 3.233 10 10 DGCERN O=C(C[C@H]1CCCc2ccccc21)NCc1ccc(O)c(O)c1 ZINC000178446033 228341287 /nfs/dbraw/zinc/34/12/87/228341287.db2.gz DIDKQRSLVREFGP-OAHLLOKOSA-N 0 0 311.381 3.224 10 10 DGCERN CN(Cc1ccccc1O)C(=O)N[C@@H]1CCOc2ccccc21 ZINC000043165476 431868023 /nfs/dbraw/zinc/86/80/23/431868023.db2.gz VBQOAGUVMXZFTM-OAHLLOKOSA-N 0 0 312.369 3.057 10 10 DGCERN Cc1csc([C@@H]2CN(Cc3cc(Cl)ccc3O)CCO2)n1 ZINC000092789994 431912463 /nfs/dbraw/zinc/91/24/63/431912463.db2.gz XPKVLRRCXFJXQJ-AWEZNQCLSA-N 0 0 324.833 3.384 10 10 DGCERN CCOc1ccc(O)c(CN2CCO[C@@H](c3ccsc3)C2)c1 ZINC000093768585 431917638 /nfs/dbraw/zinc/91/76/38/431917638.db2.gz HBYNRJUVRIAOOK-QGZVFWFLSA-N 0 0 319.426 3.426 10 10 DGCERN Cc1ccc([C@@H]2CN(Cc3ccc(N(C)C)cc3)CCO2)o1 ZINC000093864555 431918970 /nfs/dbraw/zinc/91/89/70/431918970.db2.gz WIFQLKLSCHOFOA-SFHVURJKSA-N 0 0 300.402 3.228 10 10 DGCERN COc1cccc(CNC(=O)N[C@@H](C)c2cccs2)c1O ZINC000173424459 432277811 /nfs/dbraw/zinc/27/78/11/432277811.db2.gz MJNXXJVRPPTVKY-JTQLQIEISA-N 0 0 306.387 3.023 10 10 DGCERN C[C@H]([NH2+][C@@H]1[C@H]2CCO[C@@H]2C12CCC2)c1ccc(F)c(F)c1[O-] ZINC000249106591 432339790 /nfs/dbraw/zinc/33/97/90/432339790.db2.gz QPBFPMJBRLWMGG-LLAGZRPASA-N 0 0 309.356 3.279 10 10 DGCERN [O-]c1c(Cl)cc(Cl)cc1C[NH2+][C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000249464265 432349143 /nfs/dbraw/zinc/34/91/43/432349143.db2.gz GGGNWXUOEOIBQP-CYZMBNFOSA-N 0 0 302.201 3.356 10 10 DGCERN COc1cc(Cl)cc(C[N@@H+]2CCC[C@@H]2c2cnn(C)c2)c1O ZINC000184688763 432420252 /nfs/dbraw/zinc/42/02/52/432420252.db2.gz OYTRQLDYNFEATN-CQSZACIVSA-N 0 0 321.808 3.125 10 10 DGCERN COc1cccc(CNC(=O)[C@@H]2C[C@@H]2C2CCCCC2)c1O ZINC000175930401 432479377 /nfs/dbraw/zinc/47/93/77/432479377.db2.gz HQQVSIPPFSCIFS-HUUCEWRRSA-N 0 0 303.402 3.233 10 10 DGCERN CC(C)c1nnc2n1CCN(Cc1cc(Cl)ccc1O)[C@@H]2C ZINC000188450038 432724897 /nfs/dbraw/zinc/72/48/97/432724897.db2.gz GXIBMOISVCKNFH-LLVKDONJSA-N 0 0 320.824 3.337 10 10 DGCERN Nc1ccc(N2CCC(n3c4ccccc4[nH]c3=O)CC2)cc1 ZINC000584626586 337376010 /nfs/dbraw/zinc/37/60/10/337376010.db2.gz SLLDZTYQDNOJKH-UHFFFAOYSA-N 0 0 308.385 3.166 10 10 DGCERN N#Cc1cnccc1N1CC=C(c2c[nH]c3ncccc23)CC1 ZINC000547501425 341218322 /nfs/dbraw/zinc/21/83/22/341218322.db2.gz CWWJGASBTXLUGW-UHFFFAOYSA-N 0 0 301.353 3.123 10 10 DGCERN COc1ccc(O)c(CNC(=O)[C@@H]2C[C@@H]2C2CCCCC2)c1 ZINC000173580767 534200251 /nfs/dbraw/zinc/20/02/51/534200251.db2.gz CFYDADAEPRJJQE-HZPDHXFCSA-N 0 0 303.402 3.233 10 10 DGCERN COc1ccc(O)c(CN2CCC[C@@H]2c2noc(C(C)C)n2)c1 ZINC000179967791 524740598 /nfs/dbraw/zinc/74/05/98/524740598.db2.gz MSLNXAPINKDXSS-CQSZACIVSA-N 0 0 317.389 3.244 10 10 DGCERN COc1ccc(O)c(CN2CCO[C@@H](c3cccs3)C2)c1 ZINC000179887905 524742940 /nfs/dbraw/zinc/74/29/40/524742940.db2.gz XPYXNFIBEVYSSY-OAHLLOKOSA-N 0 0 305.399 3.036 10 10 DGCERN Cc1cccnc1/C=C/C(=O)NCc1c(O)ccc2c1CCCC2 ZINC000183978415 525481878 /nfs/dbraw/zinc/48/18/78/525481878.db2.gz RPSYQUSMDVWIEX-PKNBQFBNSA-N 0 0 322.408 3.304 10 10 DGCERN CCN(CC)c1ccc(CNC(=O)NC[C@@H]2C[C@@H]2C)cc1F ZINC000731364179 574547809 /nfs/dbraw/zinc/54/78/09/574547809.db2.gz SOTWTUMOMPFHEF-JSGCOSHPSA-N 0 0 307.413 3.127 10 10 DGCERN C[C@@H]1C[C@H]1CNC(=O)N(Cc1ccco1)Cc1ccccc1O ZINC000726100831 576006848 /nfs/dbraw/zinc/00/68/48/576006848.db2.gz XPALTPOXEBTEGC-HIFRSBDPSA-N 0 0 314.385 3.353 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=S)NCc2ccccc2)c1 ZINC000728794083 576204751 /nfs/dbraw/zinc/20/47/51/576204751.db2.gz XCEOEHVJVZBABB-LBPRGKRZSA-N 0 0 316.426 3.126 10 10 DGCERN C[C@@H]1CC[C@H](C)CN1C(=O)NCCCSc1nccs1 ZINC000154577623 620688271 /nfs/dbraw/zinc/68/82/71/620688271.db2.gz MZQJIESXCOELPU-NWDGAFQWSA-N 0 0 313.492 3.455 10 10 DGCERN [O-]c1c(Br)cccc1C[NH2+]CCOC1CCCC1 ZINC000111607873 620740791 /nfs/dbraw/zinc/74/07/91/620740791.db2.gz IYJNQXZEUZAYJZ-UHFFFAOYSA-N 0 0 314.223 3.204 10 10 DGCERN COc1ccc(O)c([C@@H](C)NC(=O)[C@H](C)Cc2ccccc2)c1 ZINC000112115277 620791578 /nfs/dbraw/zinc/79/15/78/620791578.db2.gz VQOPVUWWIQNAGJ-ZIAGYGMSSA-N 0 0 313.397 3.457 10 10 DGCERN COc1ccc(O)c([C@H](C)NC(=O)CCCC[C@@H](C)C(C)=O)c1 ZINC000153928511 620623214 /nfs/dbraw/zinc/62/32/14/620623214.db2.gz DCMOPSPVXDZUGI-OLZOCXBDSA-N 0 0 321.417 3.364 10 10 DGCERN Cc1ccc(C)n1-c1ccc(C)cc1C(=O)NCC1(C)COC1 ZINC000112693636 620844930 /nfs/dbraw/zinc/84/49/30/620844930.db2.gz QJYUVJDCJZQGGW-UHFFFAOYSA-N 0 0 312.413 3.169 10 10 DGCERN CN(C)c1ccc(CNC(=O)N2CCC[C@H]2c2ccco2)cc1 ZINC000116406055 621230012 /nfs/dbraw/zinc/23/00/12/621230012.db2.gz LWXHUOBCGTZZNV-INIZCTEOSA-N 0 0 313.401 3.392 10 10 DGCERN CCc1cc(C)c(C(=O)N[C@@H](C)c2cc(OC)ccc2O)o1 ZINC000122291010 622285072 /nfs/dbraw/zinc/28/50/72/622285072.db2.gz LHQQYSQXCGACKT-NSHDSACASA-N 0 0 303.358 3.356 10 10 DGCERN COc1ccc2c(c1)CCN2Cc1ccc(N2CCCC2)nc1 ZINC000127693983 624520254 /nfs/dbraw/zinc/52/02/54/624520254.db2.gz HENQPWRATXCSJP-UHFFFAOYSA-N 0 0 309.413 3.253 10 10 DGCERN COC(=O)c1cnc(/C=C/c2ccc3c(c2)CCN3C)s1 ZINC000130913038 625915829 /nfs/dbraw/zinc/91/58/29/625915829.db2.gz XGHPMHYIMLVGBO-GQCTYLIASA-N 0 0 300.383 3.092 10 10 DGCERN COc1ccc(N(C)CC(=O)Nc2cccc(C)c2)c(OC)c1 ZINC000131847692 626684506 /nfs/dbraw/zinc/68/45/06/626684506.db2.gz YKAGRTNFNDYGGZ-UHFFFAOYSA-N 0 0 314.385 3.087 10 10 DGCERN CCc1cc(C)c(C(=O)NCc2ccc(N(C)C)c(F)c2)o1 ZINC000136116112 627045069 /nfs/dbraw/zinc/04/50/69/627045069.db2.gz BSIBMQRGZVMCGC-UHFFFAOYSA-N 0 0 304.365 3.286 10 10 DGCERN COc1ccc(NC(=S)NCc2ncc(C)cc2C)cc1 ZINC000253465749 660422268 /nfs/dbraw/zinc/42/22/68/660422268.db2.gz LHERIOCCCSWDJS-UHFFFAOYSA-N 0 0 301.415 3.194 10 10 DGCERN COc1ccc([C@H](C)NC(=O)c2ccc(C)c(O)c2O)cc1F ZINC000177663434 655613097 /nfs/dbraw/zinc/61/30/97/655613097.db2.gz WHDUYVPCWVISFI-JTQLQIEISA-N 0 0 319.332 3.045 10 10 DGCERN C[C@@H](NC(=O)Nc1ccc(N=Nc2ccccc2)cc1)C(N)=O ZINC000255426439 655747176 /nfs/dbraw/zinc/74/71/76/655747176.db2.gz LFJMWNJDLXDDSU-LLVKDONJSA-N 0 0 311.345 3.097 10 10 DGCERN COc1ccc(O)c(CNC(=O)/C(C)=C\c2ccc(F)cc2)c1 ZINC000255596552 655854087 /nfs/dbraw/zinc/85/40/87/655854087.db2.gz GQMJQGOBBDYHSK-XFXZXTDPSA-N 0 0 315.344 3.260 10 10 DGCERN CCCN(CCC)c1ccc(CNc2nc(C)nn2C)cc1 ZINC000162448150 656149285 /nfs/dbraw/zinc/14/92/85/656149285.db2.gz UKPQXMRBFICQAE-UHFFFAOYSA-N 0 0 301.438 3.362 10 10 DGCERN Cc1nc(C(=O)NCc2ccc3c(c2)CCCN3C)c(C)s1 ZINC000179274618 658394493 /nfs/dbraw/zinc/39/44/93/658394493.db2.gz DDDAPTCUSFJBPJ-UHFFFAOYSA-N 0 0 315.442 3.072 10 10 DGCERN COCC1(C[NH2+]Cc2cccc(Br)c2[O-])CCC1 ZINC000310999087 658432848 /nfs/dbraw/zinc/43/28/48/658432848.db2.gz UWTZGUKJPFOACM-UHFFFAOYSA-N 0 0 314.223 3.061 10 10 DGCERN Cc1cnc([C@@H](C)[NH2+]Cc2cccc(Br)c2[O-])o1 ZINC000227556191 659157661 /nfs/dbraw/zinc/15/76/61/659157661.db2.gz MFEZOICRDHJGTG-SECBINFHSA-N 0 0 311.179 3.302 10 10 DGCERN CC(C)c1csc(NC(=O)NCCc2ccc(O)c(O)c2)n1 ZINC000172043613 659311894 /nfs/dbraw/zinc/31/18/94/659311894.db2.gz AJLDBZMQXIKAJH-UHFFFAOYSA-N 0 0 321.402 3.042 10 10 DGCERN [O-]c1c(Br)cccc1C[NH2+][C@@H]1COc2ccccc21 ZINC000070070143 660036137 /nfs/dbraw/zinc/03/61/37/660036137.db2.gz FOTHMUPJNIVFTP-CYBMUJFWSA-N 0 0 320.186 3.378 10 10 DGCERN COc1cccc(NC(=S)NCc2ncc(C)cc2C)c1 ZINC000243785915 660067589 /nfs/dbraw/zinc/06/75/89/660067589.db2.gz QHZAMCIDZCMAEI-UHFFFAOYSA-N 0 0 301.415 3.194 10 10 DGCERN CCCN(Cc1ccccc1O)C(=O)c1cc(O)ccc1OC ZINC000188504405 661933444 /nfs/dbraw/zinc/93/34/44/661933444.db2.gz HJCAOTNATGBTSG-UHFFFAOYSA-N 0 0 315.369 3.159 10 10 DGCERN COc1ccc2[nH]c(C(=O)NCc3ccc(N(C)C)cc3)cc2c1 ZINC000188907894 661953019 /nfs/dbraw/zinc/95/30/19/661953019.db2.gz NDFLVGFSLNFDBB-UHFFFAOYSA-N 0 0 323.396 3.173 10 10 DGCERN Cc1nc(CC(C)C)oc1C(=O)N(C)Cc1ccccc1O ZINC000190639783 662039407 /nfs/dbraw/zinc/03/94/07/662039407.db2.gz FUEHRUFMCFTEEQ-UHFFFAOYSA-N 0 0 302.374 3.159 10 10 DGCERN COc1ccc(O)c(CNC(=O)c2cccc3ccccc32)c1 ZINC000078726247 662083170 /nfs/dbraw/zinc/08/31/70/662083170.db2.gz QYKOVQRXTQOOAO-UHFFFAOYSA-N 0 0 307.349 3.484 10 10 DGCERN CN(C)c1ccc(CNC(=O)c2scnc2C2CC2)cc1F ZINC000089784773 662248009 /nfs/dbraw/zinc/24/80/09/662248009.db2.gz QJWVMSMMBNFHLS-UHFFFAOYSA-N 0 0 319.405 3.156 10 10 DGCERN COc1ccc(N(C)Cc2cncc(Br)c2)cc1 ZINC000168405707 1177223692 /nfs/dbraw/zinc/22/36/92/1177223692.db2.gz ZJCAAPMMAZZCDK-UHFFFAOYSA-N 0 0 307.191 3.489 10 10 DGCERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2O)c(C)n1-c1ccccc1C ZINC000178604054 1204213193 /nfs/dbraw/zinc/21/31/93/1204213193.db2.gz PHHTYPPUOJQJIV-WMZOPIPTSA-N 0 0 312.413 3.046 10 10 DGCERN