smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(CNc2ccc(CNc3nc[nH]n3)cc2)cc1 ZINC000004178700 181082249 /nfs/dbraw/zinc/08/22/49/181082249.db2.gz GVDCIAXIZVYMDY-UHFFFAOYSA-N 0 0 322.416 3.095 40 10 DGCBRN O=C1/C(=C/c2cccc(O)c2)SC(=S)N1Cc1ccco1 ZINC000005371200 181234939 /nfs/dbraw/zinc/23/49/39/181234939.db2.gz LBCUOTDHEUOZTI-JYRVWZFOSA-N 0 0 317.391 3.387 40 10 DGCBRN O=C1/C(=C/c2ccc[nH]2)SC(=S)N1CCc1ccccc1 ZINC000005374621 181236062 /nfs/dbraw/zinc/23/60/62/181236062.db2.gz IDQLVHMXKPEELS-KAMYIIQDSA-N 0 0 314.435 3.459 40 10 DGCBRN CCC(=O)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000006755676 181383772 /nfs/dbraw/zinc/38/37/72/181383772.db2.gz PLWZHJZRVIRBHC-QJUYYABZSA-N 0 0 303.408 3.381 40 10 DGCBRN O=C1O/C(=C2\C=C(c3ccccc3)OC2=O)C=C1c1ccccc1 ZINC000016890099 182062356 /nfs/dbraw/zinc/06/23/56/182062356.db2.gz IOQSLFCWWXRNAB-FBMGVBCBSA-N 0 0 316.312 3.479 40 10 DGCBRN CCOc1c(/N=N/c2ccccc2OC)c(C)nn1C(N)=S ZINC000104237570 193993110 /nfs/dbraw/zinc/99/31/10/193993110.db2.gz WTQVDPLSIJLXIR-WUKNDPDISA-N 0 0 319.390 3.106 40 10 DGCBRN CC(=O)C(=NNc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000104375107 194002839 /nfs/dbraw/zinc/00/28/39/194002839.db2.gz DZEWBOZLQJLYJP-DZHJMQLISA-N 0 0 302.355 3.159 40 10 DGCBRN CCN(CC)c1ccc(CNS(=O)(=O)c2cccs2)cc1 ZINC000056105713 184004932 /nfs/dbraw/zinc/00/49/32/184004932.db2.gz TURVMOLYRXHJKF-UHFFFAOYSA-N 0 0 324.471 3.073 40 10 DGCBRN CN1CCCS/C1=C1\SC(=S)N(c2ccccc2)C1=O ZINC000104297557 277052792 /nfs/dbraw/zinc/05/27/92/277052792.db2.gz LKGVMWQXJNJISS-QBFSEMIESA-N 0 0 322.480 3.289 40 10 DGCBRN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OC(C)C ZINC000001159687 431217362 /nfs/dbraw/zinc/21/73/62/431217362.db2.gz SWONTRKZESPSSW-MDWZMJQESA-N 0 0 323.439 3.313 40 10 DGCBRN CC(=C1SC(N2C[C@@H](C)O[C@@H](C)C2)=NC1=O)c1ccccc1 ZINC000012417972 431505346 /nfs/dbraw/zinc/50/53/46/431505346.db2.gz NWIBIQZUFDWWQW-JMCNQOKGSA-N 0 0 316.426 3.156 40 10 DGCBRN CCCN1C(=O)/C(=C/c2ccc(OC(C)=O)cc2)SC1=S ZINC000409352761 434600262 /nfs/dbraw/zinc/60/02/62/434600262.db2.gz ZCMIXNQXXJPYFV-LCYFTJDESA-N 0 0 321.423 3.223 40 10 DGCBRN CC(C)(C)c1coc([C@@H]2COCCN2Cc2ccccc2O)n1 ZINC000072322172 191122010 /nfs/dbraw/zinc/12/20/10/191122010.db2.gz QOHRZRQLXXHFGV-AWEZNQCLSA-N 0 0 316.401 3.251 40 10 biogenic,in-vitro DGCBRN COc1ccc(C[NH2+][C@@H]2CCC[C@H]2Cc2cc(C)no2)c(O)c1 ZINC000072395103 191149825 /nfs/dbraw/zinc/14/98/25/191149825.db2.gz VEWZAKMUAZDKIE-SUMWQHHRSA-N 0 0 316.401 3.198 40 10 DGCBRN O=C1/C(=C/N2CCCC2)SC(=S)N1c1ccc(F)cc1 ZINC000006242012 181322144 /nfs/dbraw/zinc/32/21/44/181322144.db2.gz JCFJDRBKLJXPGI-XFXZXTDPSA-N 0 0 308.403 3.128 40 10 DGCBRN Oc1ccc(Br)cc1[C@H]1CC(c2ccco2)=NN1 ZINC000016789754 182060925 /nfs/dbraw/zinc/06/09/25/182060925.db2.gz RKFUSMFSMSYLMO-SNVBAGLBSA-N 0 0 307.147 3.186 40 10 DGCBRN CN(C)c1ccc(/C=C2/CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000016926171 182064289 /nfs/dbraw/zinc/06/42/89/182064289.db2.gz OHEBAYULQDPLGG-QINSGFPZSA-N 0 0 306.365 3.100 40 10 DGCBRN Nc1ccc(OCC(=O)Nc2cccc(Br)c2)cc1 ZINC000019398110 182122017 /nfs/dbraw/zinc/12/20/17/182122017.db2.gz CKMASRZESPBLLG-UHFFFAOYSA-N 0 0 321.174 3.049 40 10 DGCBRN CCCC[C@]1(c2ccccc2)C(=O)NN(c2ccccc2)C1=O ZINC000113042327 400378337 /nfs/dbraw/zinc/37/83/37/400378337.db2.gz KKKXBFHDMMSFAP-IBGZPJMESA-N 0 0 308.381 3.193 40 10 DGCBRN CCN1C(=O)/C(=C\c2ccc(Cl)cc2)C(C(=O)OC)=C1C ZINC000059435690 276145619 /nfs/dbraw/zinc/14/56/19/276145619.db2.gz YCERWUZBUBWQFJ-LCYFTJDESA-N 0 0 305.761 3.033 40 10 DGCBRN CCCN1C(=O)/C(=C\c2ccc(NC(C)=O)cc2)SC1=S ZINC000409344718 278800734 /nfs/dbraw/zinc/80/07/34/278800734.db2.gz GPWIEQPQXOYAGT-UKTHLTGXSA-N 0 0 320.439 3.256 40 10 DGCBRN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(O)c(O)c1 ZINC000005544262 431311475 /nfs/dbraw/zinc/31/14/75/431311475.db2.gz PFWMSCXBJMOTAM-DHDCSXOGSA-N 0 0 308.337 3.212 40 10 DGCBRN COCCCN1C(=O)/C(=C/c2cccc(C)c2)SC1=S ZINC000009189318 431424820 /nfs/dbraw/zinc/42/48/20/431424820.db2.gz XWBVMEDVPCTXNV-RAXLEYEMSA-N 0 0 307.440 3.233 40 10 DGCBRN C[C@@H]1Cc2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@@H]1C ZINC000014726793 431596438 /nfs/dbraw/zinc/59/64/38/431596438.db2.gz MUBLYIKZGKHTMF-MHNGPXOMSA-N 0 0 300.354 3.469 40 10 biogenic,in-vitro DGCBRN COc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1 ZINC000033882958 431816166 /nfs/dbraw/zinc/81/61/66/431816166.db2.gz ZWNKKJABIQKYEW-UHFFFAOYSA-N 0 0 301.346 3.282 40 10 DGCBRN CC(C)Nc1nc(Nc2cc(Cl)ccc2O)cc(C2CC2)n1 ZINC000328955128 529113681 /nfs/dbraw/zinc/11/36/81/529113681.db2.gz AADYYMILVPQYRZ-UHFFFAOYSA-N 0 0 318.808 3.121 40 10 DGCBRN COc1ccc(N(C)CCNC(=S)Nc2ccccc2)cc1 ZINC000225797142 201748619 /nfs/dbraw/zinc/74/86/19/201748619.db2.gz OFXLQMFMMKLLEU-UHFFFAOYSA-N 0 0 315.442 3.118 40 10 DGCBRN CCc1ccn2c(c1)c(C(C)=O)c1c2C(=O)c2ccccc2C1=O ZINC000005545063 181255293 /nfs/dbraw/zinc/25/52/93/181255293.db2.gz ISMSIMLCWRNVSL-UHFFFAOYSA-N 0 0 317.344 3.480 40 10 DGCBRN O=C(NCCc1ccc(O)c(O)c1)Nc1ccc(Cl)cc1 ZINC000016428394 182044600 /nfs/dbraw/zinc/04/46/00/182044600.db2.gz XZAGFZZOIWZDSU-UHFFFAOYSA-N 0 0 306.749 3.115 40 10 DGCBRN CCOc1c(/N=N/c2ccc(C)cc2)c(C)nn1C(N)=S ZINC000018213269 182098835 /nfs/dbraw/zinc/09/88/35/182098835.db2.gz DZGXVJHLJKSEMG-WUKNDPDISA-N 0 0 303.391 3.406 40 10 DGCBRN CC1(C)[C@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1ccccc1)O2 ZINC000106783700 400331725 /nfs/dbraw/zinc/33/17/25/400331725.db2.gz DKSBBZLZWIFBSR-QANKJYHBSA-N 0 0 320.352 3.051 40 10 DGCBRN CCCC[C@@]1(c2ccccc2)C(=O)NN(c2ccccc2)C1=O ZINC000113042330 400378246 /nfs/dbraw/zinc/37/82/46/400378246.db2.gz KKKXBFHDMMSFAP-LJQANCHMSA-N 0 0 308.381 3.193 40 10 DGCBRN COc1ccc(OC)c(C2=C/C(=C/c3ccccc3O)C(=O)O2)c1 ZINC000057755177 401024682 /nfs/dbraw/zinc/02/46/82/401024682.db2.gz NVAJXTUJBDIVFR-LCYFTJDESA-N 0 0 324.332 3.391 40 10 DGCBRN CC(C)(C)N1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000005552043 275511788 /nfs/dbraw/zinc/51/17/88/275511788.db2.gz ODVGZRITBLHCKE-KHPPLWFESA-N 0 0 318.423 3.009 40 10 DGCBRN O=C1/C(=C/c2ccc[nH]2)SC(=S)N1Nc1ccccc1 ZINC000005552799 431312235 /nfs/dbraw/zinc/31/22/35/431312235.db2.gz YWHCDVWFHSMUEU-XFXZXTDPSA-N 0 0 301.396 3.243 40 10 DGCBRN Nc1ccc(CC(=O)Nc2cccc(Br)c2)cc1 ZINC000020185842 431622525 /nfs/dbraw/zinc/62/25/25/431622525.db2.gz GMQNQMYRKTYYPF-UHFFFAOYSA-N 0 0 305.175 3.213 40 10 DGCBRN CN(C)c1ccc(/C=C/c2ccc(NC=O)cc2NC=O)cc1 ZINC000255188595 432408816 /nfs/dbraw/zinc/40/88/16/432408816.db2.gz KNNOZPQFPLVLNK-ZZXKWVIFSA-N 0 0 309.369 3.060 40 10 DGCBRN C[C@H]1CCCN(c2ccc(CNC(=O)c3cccnc3)cc2)C1 ZINC000225431629 432690751 /nfs/dbraw/zinc/69/07/51/432690751.db2.gz ZBTYPTULJUQOOM-HNNXBMFYSA-N 0 0 309.413 3.248 40 10 DGCBRN CC1=NN(C(=O)c2ccccc2)C(=O)/C1=C/c1ccc(C)cc1 ZINC000408940306 434595103 /nfs/dbraw/zinc/59/51/03/434595103.db2.gz UUQYORWUDRZVBQ-SFQUDFHCSA-N 0 0 304.349 3.437 40 10 DGCBRN COc1cc(/C=C2/SC(=S)N(C(C)(C)C)C2=O)ccc1O ZINC000018063981 1193763165 /nfs/dbraw/zinc/76/31/65/1193763165.db2.gz FZZQQWQRZMOSBS-XYOKQWHBSA-N 0 0 323.439 3.401 40 10 DGCBRN COc1ccc(O)c(C[NH2+][C@@H]2CCC[C@H]2Cc2cc(C)no2)c1 ZINC000072395104 191149093 /nfs/dbraw/zinc/14/90/93/191149093.db2.gz NNCJMNPNOBVEKM-SUMWQHHRSA-N 0 0 316.401 3.198 40 10 DGCBRN Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc(C)c1O ZINC000003471582 181024122 /nfs/dbraw/zinc/02/41/22/181024122.db2.gz NFNFSDYRSBWYOF-UHFFFAOYSA-N 0 0 311.790 3.463 40 10 DGCBRN CCN(CC)C(=O)Oc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004523778 181119754 /nfs/dbraw/zinc/11/97/54/181119754.db2.gz FRWKTARFEVOXDQ-UHFFFAOYSA-N 0 0 323.348 3.303 40 10 DGCBRN Oc1ccc(O)c(CNc2ccc([C@@H](O)C(F)(F)F)cc2)c1 ZINC000005933431 181297829 /nfs/dbraw/zinc/29/78/29/181297829.db2.gz YPAWXJGXRNYNDI-CQSZACIVSA-N 0 0 313.275 3.306 40 10 DGCBRN C[NH+](C)C1CCC(/N=N\c2cc([N+](=O)[O-])ccc2C(=O)[O-])CC1 ZINC000104104913 193983006 /nfs/dbraw/zinc/98/30/06/193983006.db2.gz JPSDCQWEWGPVOS-MSUUIHNZSA-N 0 0 320.349 3.250 40 10 DGCBRN Cc1cc(N2CCCC2)c(F)cc1/C=C1/SC(=O)N(C)C1=O ZINC000033632585 400383735 /nfs/dbraw/zinc/38/37/35/400383735.db2.gz DEFQLOCWHZKNJK-NTEUORMPSA-N 0 0 320.389 3.400 40 10 DGCBRN CCCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)SC1=S ZINC000107672682 400336843 /nfs/dbraw/zinc/33/68/43/400336843.db2.gz MYFNBXIDVMXPFI-WQLSENKSSA-N 0 0 309.412 3.012 40 10 DGCBRN O=C1C(=CNCc2ccco2)SC(=S)N1c1ccccc1 ZINC000618255048 400552929 /nfs/dbraw/zinc/55/29/29/400552929.db2.gz OBBPPIBHFJUKHX-RAXLEYEMSA-N 0 0 316.407 3.276 40 10 DGCBRN O=C1/C(=C/N2CCCCC2)SC(=S)N1c1ccccc1 ZINC000059397196 401093213 /nfs/dbraw/zinc/09/32/13/401093213.db2.gz WWCQHHLXEXAKSP-QBFSEMIESA-N 0 0 304.440 3.379 40 10 DGCBRN C[C@@H]1CCCCN1C1=NC(=O)/C(=C\c2ccc(O)cc2)S1 ZINC000059474371 287262637 /nfs/dbraw/zinc/26/26/37/287262637.db2.gz MVFWIZLYVFVKGD-ZTMOJVSCSA-N 0 0 302.399 3.237 40 10 DGCBRN Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(C)n1C1CCCC1 ZINC000409130512 229636039 /nfs/dbraw/zinc/63/60/39/229636039.db2.gz IGUMCQYSKUUIRP-GDNBJRDFSA-N 0 0 317.458 3.250 40 10 DGCBRN CCCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000009188417 276003703 /nfs/dbraw/zinc/00/37/03/276003703.db2.gz VNMPKOJKKFTYFJ-FLIBITNWSA-N 0 0 308.384 3.206 40 10 DGCBRN CC(=C1SC(N2CCOCC2)=NC1=O)c1ccc(Cl)cc1 ZINC000002291466 431249603 /nfs/dbraw/zinc/24/96/03/431249603.db2.gz QOOPSMQEDCXXCO-JLHYYAGUSA-N 0 0 322.817 3.033 40 10 DGCBRN COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1C ZINC000058865809 431997755 /nfs/dbraw/zinc/99/77/55/431997755.db2.gz QXXLVTQTHNWMRS-UHFFFAOYSA-N 0 0 316.353 3.147 40 10 DGCBRN CCOc1c(/C=C2\SC(=S)N(CC)C2=O)cccc1OC ZINC000059224961 431998362 /nfs/dbraw/zinc/99/83/62/431998362.db2.gz FFMFARSNJRMDEZ-XFXZXTDPSA-N 0 0 323.439 3.315 40 10 DGCBRN COc1cc(N2CCCCC2)ccc1C=C1SC(=O)NC1=O ZINC000409255875 434600676 /nfs/dbraw/zinc/60/06/76/434600676.db2.gz ZYOXHSHRXJNFPI-NTEUORMPSA-N 0 0 318.398 3.009 40 10 DGCBRN CCOc1ccc(/N=N\c2c(C)nn(C(N)=S)c2C)cc1 ZINC000104112436 432014518 /nfs/dbraw/zinc/01/45/18/432014518.db2.gz LLTWUHGWPWWPBI-MSUUIHNZSA-N 0 0 303.391 3.406 40 10 DGCBRN CN(CCNC(=S)Nc1ccc(F)cc1)c1ccccc1 ZINC000016704908 182058191 /nfs/dbraw/zinc/05/81/91/182058191.db2.gz FSPLUJKEATVNHI-UHFFFAOYSA-N 0 0 303.406 3.249 40 10 DGCBRN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccccc1 ZINC000408975635 533266530 /nfs/dbraw/zinc/26/65/30/533266530.db2.gz BQHKHGTUOHBBGX-WJDWOHSUSA-N 0 0 323.348 3.152 40 10 DGCBRN Cc1ccc(C)n1N1C(=O)/C(=C/c2ccccn2)SC1=S ZINC000409203590 292088951 /nfs/dbraw/zinc/08/89/51/292088951.db2.gz YASUJFROPYKPPL-LCYFTJDESA-N 0 0 315.423 3.037 40 10 DGCBRN COC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1cccs1 ZINC000006202306 400091109 /nfs/dbraw/zinc/09/11/09/400091109.db2.gz UQMBULNRZYZGNF-UVTDQMKNSA-N 0 0 317.410 3.363 40 10 DGCBRN CC(=O)O[C@H]1C=CC[C@@H]2C(=O)c3cc4ccccc4cc3C(=O)[C@H]12 ZINC000104082549 275498533 /nfs/dbraw/zinc/49/85/33/275498533.db2.gz SNPUCAVGMTZVGE-WBAXXEDZSA-N 0 0 320.344 3.343 40 10 DGCBRN CC(C)(C)N1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S ZINC000005371240 277149167 /nfs/dbraw/zinc/14/91/67/277149167.db2.gz WUYLRLBSDYMRCX-XFFZJAGNSA-N 0 0 309.412 3.098 40 10 DGCBRN Cc1ccc(C2=NN[C@]3(S2)c2cc(C)ccc2NC3=O)cc1 ZINC000000081221 431120291 /nfs/dbraw/zinc/12/02/91/431120291.db2.gz JNGJBWPHVXFTBG-KRWDZBQOSA-N 0 0 309.394 3.107 40 10 DGCBRN CC(=O)N[C@H](c1ccccc1F)c1ccc2cccnc2c1O ZINC000000270239 431157863 /nfs/dbraw/zinc/15/78/63/431157863.db2.gz LVWAXNFMZJQGRQ-QGZVFWFLSA-N 0 0 310.328 3.305 40 10 DGCBRN CN(C)c1ccc(/C=C2\CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000001714384 431235274 /nfs/dbraw/zinc/23/52/74/431235274.db2.gz OHEBAYULQDPLGG-NTCAYCPXSA-N 0 0 306.365 3.100 40 10 DGCBRN CC(Nc1ncccc1C)=C1C(C)=NN(c2ccccc2)C1=O ZINC000112107681 431249843 /nfs/dbraw/zinc/24/98/43/431249843.db2.gz ZETVNERDKSIKFH-SSZFMOIBSA-N 0 0 306.369 3.499 40 10 DGCBRN CCN(CC)c1ccc(CNC(=O)c2cccc(OC)c2)cc1 ZINC000078502105 431678414 /nfs/dbraw/zinc/67/84/14/431678414.db2.gz SXODOUWFEJBIFK-UHFFFAOYSA-N 0 0 312.413 3.471 40 10 DGCBRN O=C(Cc1ccccc1F)NCc1ccc(N2CCCC2)cc1 ZINC000028336535 431705871 /nfs/dbraw/zinc/70/58/71/431705871.db2.gz JXWCLODHVZZPCY-UHFFFAOYSA-N 0 0 312.388 3.285 40 10 DGCBRN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(C(C)(C)C)cc1 ZINC000083318696 431809703 /nfs/dbraw/zinc/80/97/03/431809703.db2.gz YGURELKHMNJSKC-PTNGSMBKSA-N 0 0 313.397 3.287 40 10 DGCBRN Cc1ccc2c(O)c3c(cc2c1O)C(=O)c1ccccc1C3=O ZINC000005618697 281049426 /nfs/dbraw/zinc/04/94/26/281049426.db2.gz LUEHWKLYHOPTLW-UHFFFAOYSA-N 0 0 304.301 3.335 40 10 DGCBRN CC(C)Oc1ccc(NC(=S)NCc2ccccn2)cc1 ZINC000225330328 432690241 /nfs/dbraw/zinc/69/02/41/432690241.db2.gz HRWFOIPHCOMPCC-UHFFFAOYSA-N 0 0 301.415 3.355 40 10 DGCBRN COc1ccc([C@H]2NN=C(c3ccc(C)cc3)S2)c(O)c1 ZINC000409077103 434595395 /nfs/dbraw/zinc/59/53/95/434595395.db2.gz CXBHFKROKKBWLA-INIZCTEOSA-N 0 0 300.383 3.406 40 10 DGCBRN CCCN1C(=O)/C(=C/c2cc(OC)cc(OC)c2)SC1=S ZINC000409328297 434600437 /nfs/dbraw/zinc/60/04/37/434600437.db2.gz ROGXFWIIUNAYRM-JYRVWZFOSA-N 0 0 323.439 3.315 40 10 DGCBRN O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccccc1Cl ZINC000058865708 304690914 /nfs/dbraw/zinc/69/09/14/304690914.db2.gz MGEFLLBBSLGGRA-UHFFFAOYSA-N 0 0 306.745 3.484 40 10 DGCBRN Cc1ccc(C)n1N1C(=O)/C(=C\c2cccnc2)SC1=S ZINC000409207297 301565074 /nfs/dbraw/zinc/56/50/74/301565074.db2.gz RLFBBKVGNRUUDM-MDWZMJQESA-N 0 0 315.423 3.037 40 10 DGCBRN COC(=O)c1ccccc1NN=Nc1ccccc1[N+](=O)[O-] ZINC000016926808 182064553 /nfs/dbraw/zinc/06/45/53/182064553.db2.gz SCCPDVCXGPSUCY-UHFFFAOYSA-N 0 0 300.274 3.492 40 10 DGCBRN CCOc1ccc2[nH]c(=NN=C(C(C)=O)C(C)=O)sc2c1 ZINC000100346027 193798310 /nfs/dbraw/zinc/79/83/10/193798310.db2.gz JFPHQUYDPNVDHM-MSUUIHNZSA-N 0 0 305.359 3.325 40 10 DGCBRN O=C1c2ccccc2C(=O)c2c(/C=C\N3CCCCC3)ccnc21 ZINC000005810615 275031453 /nfs/dbraw/zinc/03/14/53/275031453.db2.gz ZZOIBZBKTUIRIW-LCYFTJDESA-N 0 0 318.376 3.314 40 10 DGCBRN O=C1/C(=C/c2ccc[nH]2)SC(=S)N1Cc1ccccc1 ZINC000001140178 431217561 /nfs/dbraw/zinc/21/75/61/431217561.db2.gz NPPBOBDSBLDKFN-LCYFTJDESA-N 0 0 300.408 3.416 40 10 DGCBRN Cc1c(-c2ccccc2)n(O)c(-c2ccc(N(C)C)cc2)[n+]1[O-] ZINC000001568648 431228461 /nfs/dbraw/zinc/22/84/61/431228461.db2.gz MNYNMNYSBNTXNP-UHFFFAOYSA-N 0 0 309.369 3.067 40 10 DGCBRN Cc1cc(C)n2nc(N)c(/N=N/c3ccc([N+](=O)[O-])cc3)c2n1 ZINC000006189307 280453463 /nfs/dbraw/zinc/45/34/63/280453463.db2.gz HZNIVRQPCIFDIC-ISLYRVAYSA-N 0 0 311.305 3.252 40 10 DGCBRN COc1ccccc1N1C(=O)/C(=C\c2ccc[nH]2)SC1=S ZINC000027231295 431687010 /nfs/dbraw/zinc/68/70/10/431687010.db2.gz WXZGKJWYRJRGSJ-UKTHLTGXSA-N 0 0 316.407 3.429 40 10 DGCBRN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1cccc(O)c1 ZINC000101350544 431984151 /nfs/dbraw/zinc/98/41/51/431984151.db2.gz UGUOUFTYFYPOOR-GZTJUZNOSA-N 0 0 307.353 3.419 40 10 DGCBRN COc1cccc(CNc2cncc(Br)c2)c1O ZINC000257197780 432417155 /nfs/dbraw/zinc/41/71/55/432417155.db2.gz IZKQAHKMFBPFDR-UHFFFAOYSA-N 0 0 309.163 3.170 40 10 DGCBRN CCCN1C(=O)/C(=C/c2cccc(OC)c2OC)SC1=S ZINC000409334996 434600385 /nfs/dbraw/zinc/60/03/85/434600385.db2.gz YGFLMXHSQGDLAJ-XFXZXTDPSA-N 0 0 323.439 3.315 40 10 DGCBRN CCOc1c(/N=N\c2ccccc2C)c(C)nn1C(N)=S ZINC000104237557 432015365 /nfs/dbraw/zinc/01/53/65/432015365.db2.gz NUDWMYFPIRPPHP-MSUUIHNZSA-N 0 0 303.391 3.406 40 10 DGCBRN Oc1cc2c(cc1[C@H](c1ccc(F)cc1)n1ccnc1)OCO2 ZINC000005606226 181262943 /nfs/dbraw/zinc/26/29/43/181262943.db2.gz WOTHQAYNAPHLDM-KRWDZBQOSA-N 0 0 312.300 3.094 40 10 in-vivo DGCBRN COC(=O)c1ccccc1/N=N\Nc1ccccc1C(=O)OC ZINC000016954072 182065740 /nfs/dbraw/zinc/06/57/40/182065740.db2.gz UDQMIPNCOGNAGF-UHFFFAOYSA-N 0 0 313.313 3.371 40 10 DGCBRN CCN1C(=O)/C(=C/C=C\N(C)c2ccccc2)SC1=S ZINC000017109155 182075216 /nfs/dbraw/zinc/07/52/16/182075216.db2.gz TUDYVCILAXJZPH-AZCBLXCJSA-N 0 0 304.440 3.401 40 10 DGCBRN CC(=O)C(=NNc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000104375110 194003406 /nfs/dbraw/zinc/00/34/06/194003406.db2.gz DZEWBOZLQJLYJP-MWWIPNPYSA-N 0 0 302.355 3.159 40 10 DGCBRN CCN1C(=O)/C(=C\c2ccccc2Cl)C(C(=O)OC)=C1C ZINC000058883846 184130997 /nfs/dbraw/zinc/13/09/97/184130997.db2.gz WECXPSOWWUYRST-XFXZXTDPSA-N 0 0 305.761 3.033 40 10 DGCBRN O=C1/C(=C/C=C/c2ccco2)SC(=S)N1C[C@H]1CCCO1 ZINC000409086412 229634698 /nfs/dbraw/zinc/63/46/98/229634698.db2.gz DRRNEGBZSIEUKF-AMYJZYKFSA-N 0 0 321.423 3.216 40 10 DGCBRN CN1C(=O)/C(=C/c2c(O)ccc3ccccc32)SC1=S ZINC000036613121 276871490 /nfs/dbraw/zinc/87/14/90/276871490.db2.gz SSKGVKGERPTTHV-JYRVWZFOSA-N 0 0 301.392 3.376 40 10 DGCBRN CC(=O)O[C@H]1C=CC[C@H]2C(=O)c3cc4ccccc4cc3C(=O)[C@@H]21 ZINC000004963420 431305632 /nfs/dbraw/zinc/30/56/32/431305632.db2.gz SNPUCAVGMTZVGE-JLSDUUJJSA-N 0 0 320.344 3.343 40 10 DGCBRN CC(=O)[C@@H]1CCc2cc3c(cc2C1)C(=O)c1ccccc1C3=O ZINC000005228808 431307373 /nfs/dbraw/zinc/30/73/73/431307373.db2.gz UEWQRZHIWMPQGQ-GFCCVEGCSA-N 0 0 304.345 3.156 40 10 DGCBRN CCN(CC)c1ccc(CNC(=O)c2ccccc2OC)cc1 ZINC000078502100 431678167 /nfs/dbraw/zinc/67/81/67/431678167.db2.gz WBKYEUOJHXELTD-UHFFFAOYSA-N 0 0 312.413 3.471 40 10 DGCBRN CN(CCNC(=S)Nc1cccc(F)c1)c1ccccc1 ZINC000225570875 432694108 /nfs/dbraw/zinc/69/41/08/432694108.db2.gz NUIPHXRVZNOXAP-UHFFFAOYSA-N 0 0 303.406 3.249 40 10 DGCBRN CCO/C=C1/SC(=S)N(c2ccc(OCC)cc2)C1=O ZINC000005807837 181286042 /nfs/dbraw/zinc/28/60/42/181286042.db2.gz KIKPSPFZIGHDIM-FMIVXFBMSA-N 0 0 309.412 3.328 40 10 DGCBRN CCCc1n[nH]c(=S)n1NCc1ccc(N2CCCC2)cc1 ZINC000007365382 181458157 /nfs/dbraw/zinc/45/81/57/181458157.db2.gz JSXXQVVLFPFRBN-UHFFFAOYSA-N 0 0 317.462 3.237 40 10 DGCBRN CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)/C1=C\c1ccco1 ZINC000017218436 182079922 /nfs/dbraw/zinc/07/99/22/182079922.db2.gz KCGQXFWBLOSCRZ-ZROIWOOFSA-N 0 0 314.728 3.375 40 10 DGCBRN Nc1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1 ZINC000019268325 182111961 /nfs/dbraw/zinc/11/19/61/182111961.db2.gz ZNZAFGGSACHBPD-UHFFFAOYSA-N 0 0 321.174 3.049 40 10 DGCBRN CCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S ZINC000059417946 184138439 /nfs/dbraw/zinc/13/84/39/184138439.db2.gz HGZUORLDHMXCSH-DHZHZOJOSA-N 0 0 308.384 3.206 40 10 DGCBRN Nc1ccc(OCc2nc(-c3cccc(Cl)c3)n[nH]2)cc1 ZINC000062719574 184250913 /nfs/dbraw/zinc/25/09/13/184250913.db2.gz CBMRMFGFYGFLMQ-UHFFFAOYSA-N 0 0 300.749 3.286 40 10 DGCBRN Cc1cc(C)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)c1 ZINC000035352394 400387946 /nfs/dbraw/zinc/38/79/46/400387946.db2.gz GKAQMOJXFXUQNE-BOPFTXTBSA-N 0 0 306.365 3.073 40 10 DGCBRN Cc1cc(C)c2cc(CNc3ccc(O)c(O)c3)c(=O)[nH]c2c1 ZINC000012144349 431492647 /nfs/dbraw/zinc/49/26/47/431492647.db2.gz WUYQSAFNTOMPRP-UHFFFAOYSA-N 0 0 310.353 3.168 40 10 DGCBRN C[C@@H]1Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C ZINC000014726789 431594281 /nfs/dbraw/zinc/59/42/81/431594281.db2.gz MUBLYIKZGKHTMF-CLFVBBPSSA-N 0 0 300.354 3.469 40 10 biogenic,in-vitro DGCBRN Cc1ccc(C)n1N1C(=O)/C(=C\c2ccncc2)SC1=S ZINC000409199077 434597739 /nfs/dbraw/zinc/59/77/39/434597739.db2.gz GYEHKTPHKUFLMP-UKTHLTGXSA-N 0 0 315.423 3.037 40 10 DGCBRN CC[C@@H](C)Oc1ccc(C=C2SC(=S)NC2=O)cc1OC ZINC000409332371 434599836 /nfs/dbraw/zinc/59/98/36/434599836.db2.gz QWAKNKKAMYYARV-TVNQGELYSA-N 0 0 323.439 3.361 40 10 DGCBRN CCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OC ZINC000206207756 563924490 /nfs/dbraw/zinc/92/44/90/563924490.db2.gz CTQMQVZQTJEPEL-UKTHLTGXSA-N 0 0 323.439 3.315 40 10 DGCBRN COc1ccccc1N1C(=O)/C(=C/c2ccc[nH]2)SC1=S ZINC000005374635 181235638 /nfs/dbraw/zinc/23/56/38/181235638.db2.gz WXZGKJWYRJRGSJ-LCYFTJDESA-N 0 0 316.407 3.429 40 10 DGCBRN CC(=O)NC1=NC(=O)/C(=C/c2ccc(Cl)cc2Cl)S1 ZINC000005283364 181226570 /nfs/dbraw/zinc/22/65/70/181226570.db2.gz BMKBKPCRJPSXBM-WMZJFQQLSA-N 0 0 315.181 3.100 40 10 DGCBRN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)NC1CC1 ZINC000013627645 181870306 /nfs/dbraw/zinc/87/03/06/181870306.db2.gz AOSUUUWHZGNONY-SFQUDFHCSA-N 0 0 313.401 3.224 40 10 DGCBRN CCOc1c(/N=N\c2ccccc2OC)c(C)nn1C(N)=S ZINC000017141903 182077004 /nfs/dbraw/zinc/07/70/04/182077004.db2.gz WTQVDPLSIJLXIR-MSUUIHNZSA-N 0 0 319.390 3.106 40 10 DGCBRN CCOc1c(/N=N/c2ccccc2C)c(C)nn1C(N)=S ZINC000017141901 182077159 /nfs/dbraw/zinc/07/71/59/182077159.db2.gz NUDWMYFPIRPPHP-WUKNDPDISA-N 0 0 303.391 3.406 40 10 DGCBRN COc1ccc(CC(=O)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000020490487 182223704 /nfs/dbraw/zinc/22/37/04/182223704.db2.gz CSHQWAHMWKJMHN-UHFFFAOYSA-N 0 0 324.424 3.154 40 10 DGCBRN CCOc1ccc2[nH]c(=NN=C(C(C)=O)C(C)=O)sc2c1 ZINC000100346032 193798442 /nfs/dbraw/zinc/79/84/42/193798442.db2.gz JFPHQUYDPNVDHM-WUKNDPDISA-N 0 0 305.359 3.325 40 10 DGCBRN O=C(NC1=NC(=O)/C(=C/c2cccs2)S1)c1ccccc1 ZINC000409133817 229636290 /nfs/dbraw/zinc/63/62/90/229636290.db2.gz QLSFDFJTYBWTDQ-XFXZXTDPSA-N 0 0 314.391 3.148 40 10 DGCBRN CCOC(=O)[C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@H]21 ZINC000004140556 276290195 /nfs/dbraw/zinc/29/01/95/276290195.db2.gz HNUOXQDRHLEXMA-MISXGVKJSA-N 0 0 322.202 3.466 40 10 DGCBRN CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2Cl)SC1=S ZINC000004551379 431301504 /nfs/dbraw/zinc/30/15/04/431301504.db2.gz NOZUQKGXZMHEMR-UITAMQMPSA-N 0 0 314.775 3.079 40 10 DGCBRN O=C1/C(=C/c2ccccc2)SC(=S)N1C[C@H]1CCCO1 ZINC000009188447 431424106 /nfs/dbraw/zinc/42/41/06/431424106.db2.gz RUYIUTHXMSKCGN-FNWMBBJUSA-N 0 0 305.424 3.067 40 10 DGCBRN CSc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1 ZINC000058865961 431997922 /nfs/dbraw/zinc/99/79/22/431997922.db2.gz SXUUGMUJUGWFBS-UHFFFAOYSA-N 0 0 304.367 3.162 40 10 DGCBRN S=C(NCc1ccc(N2CCCC2)cc1)Nc1ccncc1 ZINC000223951476 432679284 /nfs/dbraw/zinc/67/92/84/432679284.db2.gz AOXHHDIGKGQQCK-UHFFFAOYSA-N 0 0 312.442 3.168 40 10 DGCBRN CCCN1C(=O)N/C(=C\c2cc(C)n(-c3ccccc3)c2C)C1=O ZINC000409239408 434599610 /nfs/dbraw/zinc/59/96/10/434599610.db2.gz NGWSXWVXBAZZIB-ATVHPVEESA-N 0 0 323.396 3.397 40 10 DGCBRN CCN(CC)c1ccc(CNC(=O)COc2ccccc2)cc1 ZINC000079390092 185168127 /nfs/dbraw/zinc/16/81/27/185168127.db2.gz KOESZIWKJJEJBJ-UHFFFAOYSA-N 0 0 312.413 3.228 40 10 DGCBRN Cc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c(C)n1C ZINC000409229094 229635927 /nfs/dbraw/zinc/63/59/27/229635927.db2.gz JROWTOLBZQGKFV-LICLKQGHSA-N 0 0 323.396 3.043 40 10 DGCBRN CCCOC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000005374669 181235736 /nfs/dbraw/zinc/23/57/36/181235736.db2.gz YYJWDPUQJOHVST-XFXZXTDPSA-N 0 0 321.423 3.084 40 10 DGCBRN O=C(COc1ccccc1)NCc1ccc(N2CCCCC2)cc1 ZINC000013675496 181876575 /nfs/dbraw/zinc/87/65/75/181876575.db2.gz FOJJJGUENCLLNB-UHFFFAOYSA-N 0 0 324.424 3.372 40 10 DGCBRN COc1ccc(/N=N/c2c(N)nn3cc4c(nc23)CCC4)cc1 ZINC000016958958 182066608 /nfs/dbraw/zinc/06/66/08/182066608.db2.gz RSVIUMBOCMSOAO-FMQUCBEESA-N 0 0 308.345 3.224 40 10 DGCBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC([N+]#N)=C([O-])[C@@]3(C)CC[C@@H]21 ZINC000104384897 194004363 /nfs/dbraw/zinc/00/43/63/194004363.db2.gz QHLVLCORJUGIGW-FPXQBCRKSA-N 0 0 310.397 3.401 40 10 DGCBRN O=C1OC2(CCCCC2)OC(=O)C1=Cc1cc(Cl)ccc1O ZINC000058865512 296402745 /nfs/dbraw/zinc/40/27/45/296402745.db2.gz FVDPFMWROBEUJF-UHFFFAOYSA-N 0 0 322.744 3.189 40 10 DGCBRN O=C(NC1=NC(=O)/C(=C/c2ccccc2)S1)c1ccccc1 ZINC000205532769 400940166 /nfs/dbraw/zinc/94/01/66/400940166.db2.gz PYVKYQBIEILMDO-KAMYIIQDSA-N 0 0 308.362 3.087 40 10 DGCBRN Cc1ccc2c(c1)/C(=C1/SC(c3ccccc3)=NC1=O)C(=O)N2 ZINC000003182981 292305989 /nfs/dbraw/zinc/30/59/89/292305989.db2.gz MEPXTAKEWSAWDG-PFONDFGASA-N 0 0 320.373 3.378 40 10 DGCBRN COc1cccc2ccc(/C=C3\SC(=S)N(C)C3=O)nc21 ZINC000054360841 277464775 /nfs/dbraw/zinc/46/47/75/277464775.db2.gz RMCKGHOYOMUUHO-WQLSENKSSA-N 0 0 316.407 3.074 40 10 DGCBRN COc1c2c(c(OC)c3c1C(=O)c1ccccc1C3=O)CC=CC2 ZINC000005369380 277792092 /nfs/dbraw/zinc/79/20/92/277792092.db2.gz FCOZJMBQSFZZEI-UHFFFAOYSA-N 0 0 320.344 3.134 40 10 DGCBRN COc1ccc(C2=C/C(=C/c3ccc(O)cc3O)C(=O)O2)cc1 ZINC000001686902 431237064 /nfs/dbraw/zinc/23/70/64/431237064.db2.gz ZOHPXEDJWXZOLY-JYRVWZFOSA-N 0 0 310.305 3.088 40 10 DGCBRN C[C@@H]1[C@@H](C)Cc2cc(O)c(O)cc2[C@@H]1c1ccc(O)c(O)c1 ZINC000014726795 431594603 /nfs/dbraw/zinc/59/46/03/431594603.db2.gz MUBLYIKZGKHTMF-VOQFUICPSA-N 0 0 300.354 3.469 40 10 biogenic,in-vitro DGCBRN O=C(NCc1ccc(N2CCCC2)cc1)NC1CCCCC1 ZINC000047579850 431912600 /nfs/dbraw/zinc/91/26/00/431912600.db2.gz HBJOGKUPFDHYCC-UHFFFAOYSA-N 0 0 301.434 3.419 40 10 DGCBRN CCCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S ZINC000208667746 432639470 /nfs/dbraw/zinc/63/94/70/432639470.db2.gz KOLMUSWFEHLZMU-FLIBITNWSA-N 0 0 308.384 3.206 40 10 DGCBRN CC(=O)NC1=NC(=O)/C(=C/c2ccc3c4c(cccc42)CC3)S1 ZINC000408766929 434592200 /nfs/dbraw/zinc/59/22/00/434592200.db2.gz XCWHWPYMRUNITM-DHDCSXOGSA-N 0 0 322.389 3.045 40 10 DGCBRN O=C1/C(=C\C=C\c2ccco2)SC(=S)N1N1CCCCC1 ZINC000256055818 333802801 /nfs/dbraw/zinc/80/28/01/333802801.db2.gz VJZDUZKCQNDRMU-HDZFOZLDSA-N 0 0 320.439 3.438 40 10 DGCBRN CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000104254665 432015162 /nfs/dbraw/zinc/01/51/62/432015162.db2.gz GQOUHSFASJQNOH-VIZOYTHASA-N 0 0 324.311 3.361 40 10 DGCBRN CCCN1C(=O)/C(=C/N(C(C)=O)c2ccccc2)SC1=S ZINC000004866406 181165797 /nfs/dbraw/zinc/16/57/97/181165797.db2.gz XKNJFSVIVLKDEB-RAXLEYEMSA-N 0 0 320.439 3.151 40 10 DGCBRN COc1cc(/C=C2\C=C(c3cccs3)OC2=O)ccc1O ZINC000409052208 533473438 /nfs/dbraw/zinc/47/34/38/533473438.db2.gz QRSUNKFXTQYSHS-YRNVUSSQSA-N 0 0 300.335 3.444 40 10 DGCBRN COc1ccc(N2N=C(C)/C(=C(\C)NC3CCCC3)C2=O)cc1 ZINC000112108917 431249026 /nfs/dbraw/zinc/24/90/26/431249026.db2.gz UMKWKUYVXMPUAM-ATVHPVEESA-N 0 0 313.401 3.224 40 10 DGCBRN COc1cccc([C@H]2N=C(c3ccccc3)C(C)(C)N2O)c1O ZINC000003141982 431285061 /nfs/dbraw/zinc/28/50/61/431285061.db2.gz PWQSPLYMNTXKMT-KRWDZBQOSA-N 0 0 312.369 3.372 40 10 DGCBRN Oc1ccc(-c2nc3cnccn3c2NCc2ccco2)cc1O ZINC000012113853 431491005 /nfs/dbraw/zinc/49/10/05/431491005.db2.gz NEPRSOCVGBPLFL-UHFFFAOYSA-N 0 0 322.324 3.013 40 10 DGCBRN CCN1C(=O)/C(=C\C=C/N(C)c2ccccc2)SC1=S ZINC000031760693 431765589 /nfs/dbraw/zinc/76/55/89/431765589.db2.gz TUDYVCILAXJZPH-IHUNODJRSA-N 0 0 304.440 3.401 40 10 DGCBRN CCOC(=O)c1sc(-c2cccc(C(F)(F)F)c2)nc1O ZINC000100328645 431981781 /nfs/dbraw/zinc/98/17/81/431981781.db2.gz VOXKCQDOTOJJPH-FMIVXFBMSA-N 0 0 317.288 3.489 40 10 DGCBRN CC1=NN(c2cccc(C)c2)C(=O)C1=CNCc1ccccc1 ZINC000408528976 434587436 /nfs/dbraw/zinc/58/74/36/434587436.db2.gz GOLXPCBKJBKXMK-AQTBWJFISA-N 0 0 305.381 3.391 40 10 DGCBRN Nc1ncnc2[nH]c(=NN=C3C(=O)C=Cc4ccccc43)[nH]c21 ZINC000104334459 432016479 /nfs/dbraw/zinc/01/64/79/432016479.db2.gz MNAOWHXKCJFRGT-DQRAZIAOSA-N 0 0 305.301 3.209 40 10 DGCBRN CC(C)(C)OC(=O)N1CCC(Nc2c(N)cccc2F)CC1 ZINC000067800609 432040891 /nfs/dbraw/zinc/04/08/91/432040891.db2.gz RAIMFQIBWKLBDE-UHFFFAOYSA-N 0 0 309.385 3.219 40 10 DGCBRN COc1cccc(NC2=NC(=O)C(=Cc3cccn3C)S2)c1 ZINC000005374433 181236082 /nfs/dbraw/zinc/23/60/82/181236082.db2.gz UGDLXLFPQGRXBC-GXDHUFHOSA-N 0 0 313.382 3.116 40 10 DGCBRN CCCCN1C(=O)/C(=C/C=C2/SCCN2C)SC1=S ZINC000015937647 182026122 /nfs/dbraw/zinc/02/61/22/182026122.db2.gz LKHOSQNUTJPPBI-JZKFVHIFSA-N 0 0 314.501 3.051 40 10 DGCBRN CCN1C(=O)C(=CCCC2CCCCC2)C(=O)N(CC)C1=S ZINC000016681445 182057599 /nfs/dbraw/zinc/05/75/99/182057599.db2.gz ZSPMJTNUTAQSOJ-UHFFFAOYSA-N 0 0 322.474 3.269 40 10 DGCBRN COC(=O)c1cc([N+](=O)[O-])ccc1NN=Nc1ccccc1 ZINC000017105589 182074978 /nfs/dbraw/zinc/07/49/78/182074978.db2.gz BEEOCWFLRLJNLC-UHFFFAOYSA-N 0 0 300.274 3.492 40 10 DGCBRN CC(C)n1cnc2c1nc(Cl)nc2NCc1ccccc1O ZINC000022054597 182307101 /nfs/dbraw/zinc/30/71/01/182307101.db2.gz ULFRMKKNRPRGIR-UHFFFAOYSA-N 0 0 317.780 3.378 40 10 in-vitro DGCBRN CC(C)(C)N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000005372284 275814114 /nfs/dbraw/zinc/81/41/14/275814114.db2.gz MVTBEQFBEVQOPG-GHXNOFRVSA-N 0 0 321.423 3.415 40 10 DGCBRN CC(=O)O[C@@H]1C=CC[C@@H]2C(=O)c3cc4ccccc4cc3C(=O)[C@H]12 ZINC000004963415 431304752 /nfs/dbraw/zinc/30/47/52/431304752.db2.gz SNPUCAVGMTZVGE-QGTPRVQTSA-N 0 0 320.344 3.343 40 10 DGCBRN O=C1/C(=C/c2ccccc2)SC(=S)N1C[C@@H]1CCCO1 ZINC000009188446 431425458 /nfs/dbraw/zinc/42/54/58/431425458.db2.gz RUYIUTHXMSKCGN-VWLVURMCSA-N 0 0 305.424 3.067 40 10 DGCBRN Oc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1O ZINC000012113844 431490447 /nfs/dbraw/zinc/49/04/47/431490447.db2.gz XLZWGDFEGOFOQT-UHFFFAOYSA-N 0 0 310.357 3.162 40 10 DGCBRN CCCCNC(C)=C1C(C)=NN(c2ccc(OC)cc2)C1=O ZINC000017030711 431615266 /nfs/dbraw/zinc/61/52/66/431615266.db2.gz ZGSWLAXTMXOSPK-VBKFSLOCSA-N 0 0 301.390 3.081 40 10 DGCBRN Cc1ccc2c(c1C)NC(=O)[C@@]21NN=C(c2ccccc2)S1 ZINC000000342228 281132561 /nfs/dbraw/zinc/13/25/61/281132561.db2.gz PEVGVQUYBNMZTF-QGZVFWFLSA-N 0 0 309.394 3.107 40 10 DGCBRN COc1ccc(OC)c(C2=C/C(=C/c3ccncc3)C(=O)O2)c1 ZINC000408723238 434592684 /nfs/dbraw/zinc/59/26/84/434592684.db2.gz RRZWOYDVPRQNJE-LCYFTJDESA-N 0 0 309.321 3.080 40 10 DGCBRN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(C)cc1O ZINC000408722651 434593469 /nfs/dbraw/zinc/59/34/69/434593469.db2.gz AZKWDIFKMWYBDK-PTNGSMBKSA-N 0 0 307.353 3.419 40 10 DGCBRN CC[C@@H](C)N1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C ZINC000409019378 434595478 /nfs/dbraw/zinc/59/54/78/434595478.db2.gz ITAAWFQIBAONMB-PEHNMLCRSA-N 0 0 305.399 3.219 40 10 DGCBRN CC(C)(C)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S ZINC000035038848 1193726025 /nfs/dbraw/zinc/72/60/25/1193726025.db2.gz WUYLRLBSDYMRCX-YRNVUSSQSA-N 0 0 309.412 3.098 40 10 DGCBRN COc1cccc(N2C(=O)/C(=C/c3ccc[nH]3)SC2=S)c1 ZINC000005374636 181235745 /nfs/dbraw/zinc/23/57/45/181235745.db2.gz SEQZKWSHJNIFOQ-JYRVWZFOSA-N 0 0 316.407 3.429 40 10 DGCBRN O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1c1cccnc1 ZINC000005589218 181261151 /nfs/dbraw/zinc/26/11/51/181261151.db2.gz QMICZQHBCZSATN-MDWZMJQESA-N 0 0 314.391 3.193 40 10 DGCBRN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(C)cc3)C2=N)S1 ZINC000005950991 181300143 /nfs/dbraw/zinc/30/01/43/181300143.db2.gz AFNCQWOUIZFADU-VOBDGNOHSA-N 0 0 312.398 3.414 40 10 DGCBRN CCOc1c(/N=N/c2ccc(OC)cc2)c(C)nn1C(N)=S ZINC000018062347 182091295 /nfs/dbraw/zinc/09/12/95/182091295.db2.gz FPBSMRWTNTUQQT-WUKNDPDISA-N 0 0 319.390 3.106 40 10 DGCBRN COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1O ZINC000033305610 182702058 /nfs/dbraw/zinc/70/20/58/182702058.db2.gz ZHCCLZUKQJBQSZ-XNTDXEJSSA-N 0 0 308.337 3.207 40 10 DGCBRN CC(=O)C(=NNc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000104375119 194003110 /nfs/dbraw/zinc/00/31/10/194003110.db2.gz DZEWBOZLQJLYJP-XNSRXUQDSA-N 0 0 302.355 3.159 40 10 DGCBRN CC(C)(C)OC(=O)NC[C@H]1CCCN(c2ccc(N)cc2)C1 ZINC000228912376 257214683 /nfs/dbraw/zinc/21/46/83/257214683.db2.gz DYSRYZDMGJMFKQ-CYBMUJFWSA-N 0 0 305.422 3.010 40 10 DGCBRN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)[C@H]1CCC(=O)N1 ZINC000006227461 400090879 /nfs/dbraw/zinc/09/08/79/400090879.db2.gz AYBOGPKLLDBJIA-WGLILOHCSA-N 0 0 308.341 3.319 40 10 DGCBRN Cc1ccc(N2c3ccc(N)cc3C3(CCOCC3)C2=O)cc1 ZINC000306130271 292140747 /nfs/dbraw/zinc/14/07/47/292140747.db2.gz JARGFHFFNRMOCJ-UHFFFAOYSA-N 0 0 308.381 3.304 40 10 DGCBRN CC(C)(C)N1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S ZINC000005375049 275814053 /nfs/dbraw/zinc/81/40/53/275814053.db2.gz NOSHZQAZBQBRRL-WQLSENKSSA-N 0 0 305.424 3.499 40 10 DGCBRN COc1ccccc1C1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)O1 ZINC000000430638 431180106 /nfs/dbraw/zinc/18/01/06/431180106.db2.gz GJKJDPQODQHYNN-FOWTUZBSSA-N 0 0 322.364 3.106 40 10 DGCBRN CN(C)c1ccc(/C=C/c2nc3ccccc3n(C)c2=O)cc1 ZINC000004193674 431296163 /nfs/dbraw/zinc/29/61/63/431296163.db2.gz YQXFNNISTARKCX-JLHYYAGUSA-N 0 0 305.381 3.170 40 10 DGCBRN Nc1ccc(CC(=O)Nc2ccccc2Br)cc1 ZINC000020185840 431622012 /nfs/dbraw/zinc/62/20/12/431622012.db2.gz XUPFCLCZAOMGIC-UHFFFAOYSA-N 0 0 305.175 3.213 40 10 DGCBRN CCN1c2ccccc2C=CC1=CC=C1SC(=S)NC1=O ZINC000100937256 431983196 /nfs/dbraw/zinc/98/31/96/431983196.db2.gz LSOPCRXVPTYJQX-SPEXVAAVSA-N 0 0 314.435 3.455 40 10 DGCBRN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccccc1Cl ZINC000059959392 431999032 /nfs/dbraw/zinc/99/90/32/431999032.db2.gz KMLJNNYHAOPBIJ-LCYFTJDESA-N 0 0 319.788 3.421 40 10 DGCBRN C[C@H]1CCCCN1C1=NC(=O)/C(=C\c2ccc(O)cc2)S1 ZINC000059474372 290382353 /nfs/dbraw/zinc/38/23/53/290382353.db2.gz MVFWIZLYVFVKGD-IWQAVIMZSA-N 0 0 302.399 3.237 40 10 DGCBRN CC1=NN(c2cccc(C)c2)C(=O)C1=CNN(C)c1ccccc1 ZINC000408526314 434587233 /nfs/dbraw/zinc/58/72/33/434587233.db2.gz BRVHEQCFBTYMKC-AQTBWJFISA-N 0 0 320.396 3.242 40 10 DGCBRN CC[C@H](C)N1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C ZINC000409019370 434596137 /nfs/dbraw/zinc/59/61/37/434596137.db2.gz ITAAWFQIBAONMB-AVMBBCFPSA-N 0 0 305.399 3.219 40 10 DGCBRN CCCCN1C(=O)/C(=C\c2ccc(C)cc2)C(C(=O)OC)=C1C ZINC000409205116 434597674 /nfs/dbraw/zinc/59/76/74/434597674.db2.gz MAVVJITUSNSKNC-VBKFSLOCSA-N 0 0 313.397 3.468 40 10 DGCBRN CCN(CC)c1ccc(CNC(=O)Cc2cccs2)cc1 ZINC000079390045 185168067 /nfs/dbraw/zinc/16/80/67/185168067.db2.gz WSCWDIBVGNFICN-UHFFFAOYSA-N 0 0 302.443 3.453 40 10 DGCBRN CN1c2ccccc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@@H]12 ZINC000087493235 185226821 /nfs/dbraw/zinc/22/68/21/185226821.db2.gz XYSMNZWLVJYABK-SFHVURJKSA-N 0 0 319.364 3.020 40 10 DGCBRN Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1C(C)C ZINC000034718830 400386729 /nfs/dbraw/zinc/38/67/29/400386729.db2.gz SRLJOJNUYDKFCX-BOPFTXTBSA-N 0 0 323.396 3.147 40 10 DGCBRN S=C(NCc1ccc(N2CCCC2)cc1)Nc1ccccn1 ZINC000223949070 275062491 /nfs/dbraw/zinc/06/24/91/275062491.db2.gz WNTDJZFJJRZAEU-UHFFFAOYSA-N 0 0 312.442 3.168 40 10 DGCBRN CC(Nc1cccc(C)n1)=C1C(C)=NN(c2ccccc2)C1=O ZINC000112107687 431249311 /nfs/dbraw/zinc/24/93/11/431249311.db2.gz YZFAHXIFRWUYSP-LGMDPLHJSA-N 0 0 306.369 3.499 40 10 DGCBRN COC(=O)c1ccc(NN=C2C=C(C=O)C(=O)C(OC)=C2)cc1 ZINC000070462736 431252169 /nfs/dbraw/zinc/25/21/69/431252169.db2.gz BBPLILFHMRMBPM-ISLYRVAYSA-N 0 0 314.297 3.415 40 10 DGCBRN Cc1ccc(C2=C/C(=C3/OC(=O)c4ccccc43)C(=O)O2)cc1 ZINC000020366823 431623295 /nfs/dbraw/zinc/62/32/95/431623295.db2.gz CQBMKOXFFHRWQN-ICFOKQHNSA-N 0 0 304.301 3.474 40 10 DGCBRN CCN1C(=O)/C(=C\c2ccc(SC)cc2)C(C(=O)OC)=C1C ZINC000408893294 434594857 /nfs/dbraw/zinc/59/48/57/434594857.db2.gz LXXGKPDLKDJGQI-UVTDQMKNSA-N 0 0 317.410 3.101 40 10 DGCBRN CCN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O ZINC000409076145 434595692 /nfs/dbraw/zinc/59/56/92/434595692.db2.gz YOQDUEAFTXTHJV-AVJLEEFCSA-N 0 0 302.399 3.365 40 10 DGCBRN O=C1/C(=C\c2cccc(O)c2)SC(=S)N1Cc1ccco1 ZINC000035038783 1193725460 /nfs/dbraw/zinc/72/54/60/1193725460.db2.gz LBCUOTDHEUOZTI-MDWZMJQESA-N 0 0 317.391 3.387 40 10 DGCBRN CNc1nc(/N=N/c2ccccc2)nc(OCC(F)(F)F)n1 ZINC000004719592 181141574 /nfs/dbraw/zinc/14/15/74/181141574.db2.gz YJGDBUNGTLYTIE-QZQOTICOSA-N 0 0 312.255 3.270 40 10 DGCBRN Cc1c(-c2ccc(C)cc2)n(O)c(-c2ccc(N(C)C)cc2)[n+]1[O-] ZINC000005394400 181238777 /nfs/dbraw/zinc/23/87/77/181238777.db2.gz AFWJCAZLANCTHE-UHFFFAOYSA-N 0 0 323.396 3.376 40 10 DGCBRN CC[NH+](CC)Cc1c([O-])ccc2c3c(c(=O)oc21)CCCC3 ZINC000001704289 284735387 /nfs/dbraw/zinc/73/53/87/284735387.db2.gz PHFCUYPTGFEHGU-UHFFFAOYSA-N 0 0 301.386 3.219 40 10 DGCBRN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(F)cc1 ZINC000058883690 277310540 /nfs/dbraw/zinc/31/05/40/277310540.db2.gz JNTAHXGFMYGHHA-DHDCSXOGSA-N 0 0 317.360 3.154 40 10 DGCBRN COc1cc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)ccc1O ZINC000005372005 277366593 /nfs/dbraw/zinc/36/65/93/277366593.db2.gz FZZQQWQRZMOSBS-WQLSENKSSA-N 0 0 323.439 3.401 40 10 DGCBRN CCOc1ccc([C@@H]2NN=C(c3ccccc3O)S2)cc1 ZINC000000302964 431163057 /nfs/dbraw/zinc/16/30/57/431163057.db2.gz FUKCQKKNINYVNK-OAHLLOKOSA-N 0 0 300.383 3.488 40 10 DGCBRN CC(=O)N[C@@H](c1ccccc1F)c1ccc2cccnc2c1O ZINC000000270234 431157235 /nfs/dbraw/zinc/15/72/35/431157235.db2.gz LVWAXNFMZJQGRQ-KRWDZBQOSA-N 0 0 310.328 3.305 40 10 DGCBRN CC(NC1CC1)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000112109248 431250261 /nfs/dbraw/zinc/25/02/61/431250261.db2.gz LGWMTLMPTOELIH-JXAWBTAJSA-N 0 0 317.392 3.464 40 10 DGCBRN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000006788393 431318453 /nfs/dbraw/zinc/31/84/53/431318453.db2.gz XVSDWWSGMIAYKY-NTEUORMPSA-N 0 0 311.297 3.302 40 10 DGCBRN CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)o2)SC1=S ZINC000038704529 431856149 /nfs/dbraw/zinc/85/61/49/431856149.db2.gz BOIVJFMBZMPHEU-BENRWUELSA-N 0 0 322.455 3.491 40 10 DGCBRN COc1ccc2c(/C=C3\SC(=S)N(C)C3=O)c[nH]c2c1 ZINC000054360759 431970797 /nfs/dbraw/zinc/97/07/97/431970797.db2.gz QWVIAIPIMRUCKV-XGICHPGQSA-N 0 0 304.396 3.008 40 10 DGCBRN CN(C)c1ccc2c(c1)CN(C(=O)c1ccco1)[C@H]2c1cnco1 ZINC000096086988 431938294 /nfs/dbraw/zinc/93/82/94/431938294.db2.gz RBCJGGSMVHRDDH-QGZVFWFLSA-N 0 0 323.352 3.079 40 10 DGCBRN Cc1cc(N(CCO)CCO)ccc1/N=N/c1ccc(F)cc1 ZINC000100496705 431982081 /nfs/dbraw/zinc/98/20/81/431982081.db2.gz YFDHPBRBUPSNTQ-FMQUCBEESA-N 0 0 317.364 3.341 40 10 DGCBRN Cc1n[n+](-c2ccc(Br)cc2)c([O-])c2ccccc12 ZINC000101456448 431984534 /nfs/dbraw/zinc/98/45/34/431984534.db2.gz XQMYCQQCDKDZGI-UHFFFAOYSA-O 0 0 316.178 3.288 40 10 DGCBRN C[C@@H]1Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@H]1C ZINC000248335229 432279559 /nfs/dbraw/zinc/27/95/59/432279559.db2.gz MUBLYIKZGKHTMF-AUSHCKSDSA-N 0 0 300.354 3.469 40 10 biogenic,in-vitro DGCBRN Cc1ccc(/C=C2/SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)cc1 ZINC000005698431 301480126 /nfs/dbraw/zinc/48/01/26/301480126.db2.gz NWXXQLZGOPJPFQ-FCOKVBTJSA-N 0 0 316.426 3.075 40 10 DGCBRN Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccccc1 ZINC000000555567 180820977 /nfs/dbraw/zinc/82/09/77/180820977.db2.gz BRYJVCUBPMPYHK-UHFFFAOYSA-N 0 0 300.427 3.102 40 10 DGCBRN CC(C)OC(=O)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1 ZINC000005374671 181235967 /nfs/dbraw/zinc/23/59/67/181235967.db2.gz BICQQLSVEXRNFJ-WQLSENKSSA-N 0 0 321.423 3.083 40 10 DGCBRN COC(=O)c1ccccc1NN=Nc1cccc([N+](=O)[O-])c1 ZINC000016927336 182064299 /nfs/dbraw/zinc/06/42/99/182064299.db2.gz XCYRHEWXHBZPQV-UHFFFAOYSA-N 0 0 300.274 3.492 40 10 DGCBRN CCCN1C(=O)/C(=C\c2cccc(Cl)c2)C(C(=O)OC)=C1C ZINC000000574563 400080276 /nfs/dbraw/zinc/08/02/76/400080276.db2.gz XMLWEBJVIBOYAG-UVTDQMKNSA-N 0 0 319.788 3.423 40 10 DGCBRN Nc1ccc(OCCCCCC(=O)Oc2ccc(N)cc2)cc1 ZINC000220405560 400953154 /nfs/dbraw/zinc/95/31/54/400953154.db2.gz IHPFFDHQNHUKRU-UHFFFAOYSA-N 0 0 314.385 3.396 40 10 DGCBRN CC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1ccccc1Cl)C(=O)C2=O ZINC000002666496 431264364 /nfs/dbraw/zinc/26/43/64/431264364.db2.gz FQRYPWPKUXICNA-DLBZAZTESA-N 0 0 319.788 3.243 40 10 DGCBRN CCc1ccc(/C=C2\SC(=S)N(CCCOC)C2=O)cc1 ZINC000009189301 431425274 /nfs/dbraw/zinc/42/52/74/431425274.db2.gz PKDQRTDIVUJFTQ-KAMYIIQDSA-N 0 0 321.467 3.487 40 10 DGCBRN CC(=C1SC(N2C[C@@H](C)O[C@H](C)C2)=NC1=O)c1ccccc1 ZINC000012417970 431507672 /nfs/dbraw/zinc/50/76/72/431507672.db2.gz NWIBIQZUFDWWQW-IDNUSFOCSA-N 0 0 316.426 3.156 40 10 DGCBRN O=C1/C(=C\c2cccnc2)C(C(F)(F)F)=NN1c1ccccc1 ZINC000408971658 280247555 /nfs/dbraw/zinc/24/75/55/280247555.db2.gz KYWCXQZCFWPALY-LCYFTJDESA-N 0 0 317.270 3.430 40 10 DGCBRN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccc(C)c1 ZINC000014406544 431589659 /nfs/dbraw/zinc/58/96/59/431589659.db2.gz ZNIWTPYVBQKXSV-YBEGLDIGSA-N 0 0 313.397 3.324 40 10 DGCBRN CCOC(=O)[C@@H]1Nc2c(OC)ccc(Cl)c2[C@@H]2C=CC[C@@H]21 ZINC000058850846 431997677 /nfs/dbraw/zinc/99/76/77/431997677.db2.gz YFXGUUBMQWAOGP-ISTVAULSSA-N 0 0 307.777 3.366 40 10 DGCBRN C[NH+](C)C1CCC(/N=N/c2cc([N+](=O)[O-])ccc2C(=O)[O-])CC1 ZINC000016923767 289063318 /nfs/dbraw/zinc/06/33/18/289063318.db2.gz JPSDCQWEWGPVOS-WUKNDPDISA-N 0 0 320.349 3.250 40 10 DGCBRN CCN1C(=O)/C(=C/c2c(F)cccc2Cl)C(C(=O)OC)=C1C ZINC000408767705 434593463 /nfs/dbraw/zinc/59/34/63/434593463.db2.gz GKFGJNJMULXHFV-DHZHZOJOSA-N 0 0 323.751 3.172 40 10 DGCBRN CC(=O)O[C@@H]1C=CC[C@H]2C(=O)c3cc4ccccc4cc3C(=O)[C@H]12 ZINC000104082540 432014128 /nfs/dbraw/zinc/01/41/28/432014128.db2.gz SNPUCAVGMTZVGE-OLMNPRSZSA-N 0 0 320.344 3.343 40 10 DGCBRN CCOC(=O)c1ccc(NC[C@@H]2CNc3ccccc3N2)cc1 ZINC000004830550 181158561 /nfs/dbraw/zinc/15/85/61/181158561.db2.gz NZJXAWYMBOBCIQ-OAHLLOKOSA-N 0 0 311.385 3.181 40 10 DGCBRN S=C(NCc1ccccn1)Nc1ccc2sncc2c1 ZINC000225172781 201689096 /nfs/dbraw/zinc/68/90/96/201689096.db2.gz CQLRAVIIQYUJSE-UHFFFAOYSA-N 0 0 300.412 3.178 40 10 DGCBRN O=S1(=O)CC[C@@H](Nc2ccc(Nc3ccccc3)cc2)C1 ZINC000040177451 183044060 /nfs/dbraw/zinc/04/40/60/183044060.db2.gz RXOXYPXBRBSQPT-MRXNPFEDSA-N 0 0 302.399 3.029 40 10 DGCBRN COc1ccc2c(c1)CCCN2Cc1ccnc(N2CCCC2)n1 ZINC000012241244 134504239 /nfs/dbraw/zinc/50/42/39/134504239.db2.gz KBRPLDXWSSUWND-UHFFFAOYSA-N 0 0 324.428 3.038 40 10 DGCBRN Cc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)c(C)n1C ZINC000409129704 229636498 /nfs/dbraw/zinc/63/64/98/229636498.db2.gz SCHRUSUYNQXBKN-QPEQYQDCSA-N 0 0 308.472 3.499 40 10 DGCBRN Cc1ccc(C2=C/C(=C3\OC(=O)c4ccccc43)C(=O)O2)cc1 ZINC000005413778 431307333 /nfs/dbraw/zinc/30/73/33/431307333.db2.gz CQBMKOXFFHRWQN-BMRADRMJSA-N 0 0 304.301 3.474 40 10 DGCBRN CCc1ccc(/C=C2\SC(=S)N(CCOC)C2=O)cc1 ZINC000009189384 431423423 /nfs/dbraw/zinc/42/34/23/431423423.db2.gz DWUGAWNLTMGQLR-RAXLEYEMSA-N 0 0 307.440 3.097 40 10 DGCBRN C[C@H]1[C@H](c2ccc(O)c(O)c2)c2cc(O)c(O)cc2C[C@@H]1C ZINC000014726791 280120179 /nfs/dbraw/zinc/12/01/79/280120179.db2.gz MUBLYIKZGKHTMF-XVYUCKLSSA-N 0 0 300.354 3.469 40 10 biogenic,in-vitro DGCBRN O=C1NC(=S)S/C1=C\c1ccc(Sc2ccccn2)o1 ZINC000408994300 434594637 /nfs/dbraw/zinc/59/46/37/434594637.db2.gz ZDYGBFWHBIEXJV-CLFYSBASSA-N 0 0 320.420 3.315 40 10 DGCBRN CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccccc1 ZINC000409331566 434600398 /nfs/dbraw/zinc/60/03/98/434600398.db2.gz GELDVYJOVGXLAV-WJDWOHSUSA-N 0 0 313.397 3.405 40 10 DGCBRN O=C(c1ccccc1)N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000006222746 284710213 /nfs/dbraw/zinc/71/02/13/284710213.db2.gz CTXYZPKTUCDFME-FMIVXFBMSA-N 0 0 315.375 3.321 40 10 DGCBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC([N+]#N)=C([O-])[C@@]3(C)CC[C@H]21 ZINC000104384892 194004714 /nfs/dbraw/zinc/00/47/14/194004714.db2.gz QHLVLCORJUGIGW-DRMAHVMPSA-N 0 0 310.397 3.401 40 10 DGCBRN O=C1NC(=S)SC1=CNc1cc(Cl)cc(Cl)c1 ZINC000012173336 284867743 /nfs/dbraw/zinc/86/77/43/284867743.db2.gz ISDHGDVYMFQGRG-YWEYNIOJSA-N 0 0 305.211 3.395 40 10 DGCBRN Cc1ccc(/C=C2/SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1 ZINC000017949653 292040085 /nfs/dbraw/zinc/04/00/85/292040085.db2.gz NWXXQLZGOPJPFQ-BHSJKCHDSA-N 0 0 316.426 3.075 40 10 DGCBRN Cc1cc(N2CCCC2)c(F)cc1C=C1SC(=O)NC1=O ZINC000033656575 400383776 /nfs/dbraw/zinc/38/37/76/400383776.db2.gz OGDRSUOZUTYSJZ-MDWZMJQESA-N 0 0 306.362 3.058 40 10 DGCBRN O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=Cc1ccc(O)cc1 ZINC000038185283 400395009 /nfs/dbraw/zinc/39/50/09/400395009.db2.gz XKSKZIGHCDAODD-UVTDQMKNSA-N 0 0 324.361 3.064 40 10 DGCBRN COc1ccc(/C=C2\SC(n3nc(C)cc3C)=NC2=O)cc1 ZINC000036633810 277399161 /nfs/dbraw/zinc/39/91/61/277399161.db2.gz NMULVQQFVJDYAW-ZROIWOOFSA-N 0 0 313.382 3.027 40 10 DGCBRN CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000004776851 431301447 /nfs/dbraw/zinc/30/14/47/431301447.db2.gz PWBDMXAAKONICY-UHFFFAOYSA-N 0 0 307.349 3.447 40 10 DGCBRN O=[N+]1C2=C(CCCC2)NN[C@H]1c1cc(Cl)cc(Cl)c1[O-] ZINC000005640804 431312770 /nfs/dbraw/zinc/31/27/70/431312770.db2.gz HSHNMKXTNQPZDQ-CYBMUJFWSA-N 0 0 314.172 3.182 40 10 DGCBRN CCc1ccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)cc1 ZINC000005555411 431312792 /nfs/dbraw/zinc/31/27/92/431312792.db2.gz HTMXPMPFXYXGSA-UHFFFAOYSA-N 0 0 311.790 3.409 40 10 DGCBRN Cc1cc(Br)cc(C)c1N1C(=O)CSC1=S ZINC000006188906 431315767 /nfs/dbraw/zinc/31/57/67/431315767.db2.gz GVRVDJGVIHTKHU-UHFFFAOYSA-N 0 0 316.245 3.431 40 10 DGCBRN CN(Cc1c[nH]nc1C(C)(C)C)c1ccc2c(c1)OCCO2 ZINC000012147132 431495025 /nfs/dbraw/zinc/49/50/25/431495025.db2.gz ZFOITHMTJSCOFB-UHFFFAOYSA-N 0 0 301.390 3.115 40 10 DGCBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC(=O)C2=O ZINC000118913740 431624919 /nfs/dbraw/zinc/62/49/19/431624919.db2.gz QSRRZOKHPOSKBO-FZOQZOMPSA-N 0 0 302.414 3.346 40 10 in-vitro DGCBRN CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)/C1=C/c1ccco1 ZINC000102977582 432001140 /nfs/dbraw/zinc/00/11/40/432001140.db2.gz KCGQXFWBLOSCRZ-NTEUORMPSA-N 0 0 314.728 3.375 40 10 DGCBRN CCN(CC)c1ccc(/C=C2\SC(=O)N(C)C2=O)c(OC)c1 ZINC000408822798 434592247 /nfs/dbraw/zinc/59/22/47/434592247.db2.gz MDWKPODMEWUKPE-ZROIWOOFSA-N 0 0 320.414 3.208 40 10 DGCBRN S=C(NNc1ccccc1)Nc1ccc2nsnc2c1 ZINC000408988026 434595155 /nfs/dbraw/zinc/59/51/55/434595155.db2.gz CHMRTDONHGJWOF-UHFFFAOYSA-N 0 0 301.400 3.005 40 10 DGCBRN CCCCN1C(=O)/C(=C\c2cccc(F)c2)C(C(=O)OC)=C1C ZINC000409201930 434598003 /nfs/dbraw/zinc/59/80/03/434598003.db2.gz RHSYKMPATSGUOQ-PTNGSMBKSA-N 0 0 317.360 3.298 40 10 DGCBRN CCOc1c(/N=N\c2ccc(OC)cc2)c(C)nn1C(N)=S ZINC000104237575 432015905 /nfs/dbraw/zinc/01/59/05/432015905.db2.gz FPBSMRWTNTUQQT-MSUUIHNZSA-N 0 0 319.390 3.106 40 10 DGCBRN CN(C)c1ccc2c(c1)CN(C(=O)c1ccco1)[C@@H]2c1cnco1 ZINC000096086987 193531282 /nfs/dbraw/zinc/53/12/82/193531282.db2.gz RBCJGGSMVHRDDH-KRWDZBQOSA-N 0 0 323.352 3.079 40 10 DGCBRN CN(CCNC(=S)Nc1ccccc1F)c1ccccc1 ZINC000016704924 182057827 /nfs/dbraw/zinc/05/78/27/182057827.db2.gz XWMNQHDBBUHQOK-UHFFFAOYSA-N 0 0 303.406 3.249 40 10 DGCBRN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)[C@@H]1CCC(=O)N1 ZINC000006227460 400091125 /nfs/dbraw/zinc/09/11/25/400091125.db2.gz AYBOGPKLLDBJIA-IWKHNONTSA-N 0 0 308.341 3.319 40 10 DGCBRN CCCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000059417945 276003639 /nfs/dbraw/zinc/00/36/39/276003639.db2.gz VNMPKOJKKFTYFJ-DHZHZOJOSA-N 0 0 308.384 3.206 40 10 DGCBRN Cc1cc(=O)[nH]c2c(N=Nc3ccc(Cl)cc3)c(N)nn21 ZINC000003849335 431293758 /nfs/dbraw/zinc/29/37/58/431293758.db2.gz VYMIKQJFVABPJD-ISLYRVAYSA-N 0 0 302.725 3.394 40 10 DGCBRN Cc1ccc(N2NC(=O)/C(=C\C=C\c3ccccc3)C2=O)cc1 ZINC000005544081 431313155 /nfs/dbraw/zinc/31/31/55/431313155.db2.gz WSTIWTNEALTGTP-BDKUJZOCSA-N 0 0 304.349 3.013 40 10 DGCBRN Cc1cccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c1 ZINC000009189330 431425294 /nfs/dbraw/zinc/42/52/94/431425294.db2.gz AZZPCNGZNVFWCM-CKXDQPNJSA-N 0 0 319.451 3.375 40 10 DGCBRN CCCCS(=O)(=O)Nc1cc(Br)c(O)cc1C ZINC000011615820 431477595 /nfs/dbraw/zinc/47/75/95/431477595.db2.gz KUCUTEFMBIWLKD-UHFFFAOYSA-N 0 0 322.224 3.005 40 10 DGCBRN CCOC(=O)c1sc(-c2cccc(C(F)(F)F)c2)nc1O ZINC000100328642 431981641 /nfs/dbraw/zinc/98/16/41/431981641.db2.gz VOXKCQDOTOJJPH-XFXZXTDPSA-N 0 0 317.288 3.489 40 10 DGCBRN CN(C)c1ccc(/C=C2/N=C(Cc3ccccc3)OC2=O)cc1 ZINC000253433897 432397574 /nfs/dbraw/zinc/39/75/74/432397574.db2.gz BGHABOJRQSCXQQ-SFQUDFHCSA-N 0 0 306.365 3.292 40 10 DGCBRN COc1cccc(/C=C2\C=C(c3cccs3)OC2=O)c1O ZINC000409052478 434594671 /nfs/dbraw/zinc/59/46/71/434594671.db2.gz TZYUIORCCVZWNB-DHZHZOJOSA-N 0 0 300.335 3.444 40 10 DGCBRN O=C1/C(=C/C=C/c2ccco2)SC(=S)N1C[C@@H]1CCCO1 ZINC000409086419 434598599 /nfs/dbraw/zinc/59/85/99/434598599.db2.gz DRRNEGBZSIEUKF-JSZJVUKYSA-N 0 0 321.423 3.216 40 10 DGCBRN C/C(NC1CCCC1)=C1\C(C)=NN(c2ccc(F)cc2)C1=O ZINC000112107377 527538494 /nfs/dbraw/zinc/53/84/94/527538494.db2.gz MVISSNWNCDUSEQ-WJDWOHSUSA-N 0 0 301.365 3.354 40 10 DGCBRN COc1ccc(O)c([C@@H]2NN=C(c3ccc(C)cc3)S2)c1 ZINC000004974130 181181955 /nfs/dbraw/zinc/18/19/55/181181955.db2.gz ICQWKDZWPXXRJQ-MRXNPFEDSA-N 0 0 300.383 3.406 40 10 DGCBRN CN(C)c1ccc(/C=C/C2=NC(=O)N[C@@H](C(F)(F)F)C2)cc1 ZINC000005333938 181230941 /nfs/dbraw/zinc/23/09/41/181230941.db2.gz MCTPGXXTYUSHQW-VUUYWXRKSA-N 0 0 311.307 3.251 40 10 DGCBRN CCCN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)SC1=S ZINC000006481832 181344244 /nfs/dbraw/zinc/34/42/44/181344244.db2.gz WZEDYBNGSHAXFW-XFXZXTDPSA-N 0 0 321.423 3.084 40 10 DGCBRN Nc1ccc(NC(=O)COc2ccc(Br)cc2)cc1 ZINC000022177158 182312222 /nfs/dbraw/zinc/31/22/22/182312222.db2.gz YYPAQLCILFIJCT-UHFFFAOYSA-N 0 0 321.174 3.049 40 10 DGCBRN O=C1c2cc(Cl)c(Cl)cc2C(=O)c2c(O)ccc(O)c21 ZINC000004529283 285014730 /nfs/dbraw/zinc/01/47/30/285014730.db2.gz GWFVWUQOSJGENT-UHFFFAOYSA-N 0 0 309.104 3.180 40 10 DGCBRN CC[C@@H](C)N1C(=O)/C(=C\c2ccc(C)cc2)C(C(=O)OC)=C1C ZINC000409012229 286777765 /nfs/dbraw/zinc/77/77/65/286777765.db2.gz JYKLBNLUBYVTFV-YYTPVVGHSA-N 0 0 313.397 3.466 40 10 DGCBRN COc1cc(Br)c(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000045886316 277366923 /nfs/dbraw/zinc/36/69/23/277366923.db2.gz OYDMTMZDWKGRME-UHFFFAOYSA-N 0 0 315.167 3.356 40 10 DGCBRN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)NC1CC1 ZINC000112107381 278665236 /nfs/dbraw/zinc/66/52/36/278665236.db2.gz TTZCRYBXMPXHHW-WJDWOHSUSA-N 0 0 301.365 3.354 40 10 DGCBRN O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(Cl)cc1 ZINC000000241966 431151387 /nfs/dbraw/zinc/15/13/87/431151387.db2.gz VGFXFLKRLNTNJA-UHFFFAOYSA-N 0 0 306.745 3.484 40 10 DGCBRN CCOc1ccc2cc3c(N)c(C(=O)OC)sc3nc2c1 ZINC000000891641 431211211 /nfs/dbraw/zinc/21/12/11/431211211.db2.gz MBXHASFORBOGMJ-UHFFFAOYSA-N 0 0 302.355 3.217 40 10 DGCBRN CN(C)S(=O)(=O)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000112691241 431294416 /nfs/dbraw/zinc/29/44/16/431294416.db2.gz UBYODAPYNGZBJQ-FOCLMDBBSA-N 0 0 304.375 3.320 40 10 DGCBRN CC(=O)[C@H]1CCc2cc3c(cc2C1)C(=O)c1ccccc1C3=O ZINC000005229156 431306323 /nfs/dbraw/zinc/30/63/23/431306323.db2.gz UEWQRZHIWMPQGQ-LBPRGKRZSA-N 0 0 304.345 3.156 40 10 DGCBRN O=C1/C(=C\c2ccncc2)C(C(F)(F)F)=NN1c1ccccc1 ZINC000408973887 280247258 /nfs/dbraw/zinc/24/72/58/280247258.db2.gz WDUBKGYYCBNASE-RAXLEYEMSA-N 0 0 317.270 3.430 40 10 DGCBRN CCc1ccc(/C=C2\C(=O)N(C(C)C)C(C)=C2C(=O)OC)cc1 ZINC000409055804 281389035 /nfs/dbraw/zinc/38/90/35/281389035.db2.gz FARLRADNFDMRPF-WJDWOHSUSA-N 0 0 313.397 3.330 40 10 DGCBRN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(C)CO ZINC000001557770 281705135 /nfs/dbraw/zinc/70/51/35/281705135.db2.gz XDUXBBDRILEIEZ-LJQANCHMSA-N 0 0 310.349 3.220 40 10 biogenic,in-vitro DGCBRN CN(CCNC(=S)Nc1ccc(F)c(F)c1)c1ccccc1 ZINC000225571287 432694964 /nfs/dbraw/zinc/69/49/64/432694964.db2.gz VBARKPWDSSJEAA-UHFFFAOYSA-N 0 0 321.396 3.388 40 10 DGCBRN COc1ccc(N(C)CCCNC(=O)c2cccc(F)c2)cc1 ZINC000224959805 432685467 /nfs/dbraw/zinc/68/54/67/432685467.db2.gz SRVJGCFAKSCPQG-UHFFFAOYSA-N 0 0 316.376 3.091 40 10 DGCBRN COc1ccc(NC(=S)NCc2ccccn2)c2cccnc12 ZINC000225331045 432689372 /nfs/dbraw/zinc/68/93/72/432689372.db2.gz MXGPDBFHXYDCQX-UHFFFAOYSA-N 0 0 324.409 3.125 40 10 DGCBRN COc1ccc(C2=C/C(=C/c3ccccc3O)C(=O)O2)c(OC)c1 ZINC000408723455 434592471 /nfs/dbraw/zinc/59/24/71/434592471.db2.gz VGAJOXLOHILSEJ-LCYFTJDESA-N 0 0 324.332 3.391 40 10 DGCBRN CC(=C\c1ccccc1)/C=C1/C(=O)[N-]C(=O)N(C2CCCC2)C1=O ZINC000409195237 434598707 /nfs/dbraw/zinc/59/87/07/434598707.db2.gz NTEOGOVGGZXWSL-DXHZZVMKSA-N 0 0 324.380 3.037 40 10 DGCBRN CCCN1C(=O)/C(=C\c2ccccc2Cl)C(C(=O)OC)=C1C ZINC000409198774 434598723 /nfs/dbraw/zinc/59/87/23/434598723.db2.gz KUXAXSRZFKJHQD-RAXLEYEMSA-N 0 0 319.788 3.423 40 10 DGCBRN COc1ccc(NC2=NC(=O)C(=Cc3cccnc3)S2)cc1 ZINC000028605527 1193873948 /nfs/dbraw/zinc/87/39/48/1193873948.db2.gz NTLSOSJWRSFUPW-NTEUORMPSA-N 0 0 311.366 3.173 40 10 DGCBRN O=C1NC(=S)NC1=CC1=CC(=NNc2ccccc2)C=CC1=O ZINC000105639199 432018885 /nfs/dbraw/zinc/01/88/85/432018885.db2.gz FRGSLDHILMIQGB-SOVQPLPISA-N 0 0 324.365 3.153 40 10 DGCBRN Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(C)cc1 ZINC000000555566 180820749 /nfs/dbraw/zinc/82/07/49/180820749.db2.gz QCGMULHCWFAEIE-UHFFFAOYSA-N 0 0 314.454 3.410 40 10 DGCBRN COc1ccc(C2=C/C(=C\c3ccc(O)cc3O)C(=O)O2)cc1 ZINC000004726482 181143282 /nfs/dbraw/zinc/14/32/82/181143282.db2.gz ZOHPXEDJWXZOLY-MDWZMJQESA-N 0 0 310.305 3.088 40 10 DGCBRN O=C1/C(=C/c2ccc[nH]2)SC(=S)N1c1cccc(O)c1 ZINC000005374637 181236087 /nfs/dbraw/zinc/23/60/87/181236087.db2.gz BVEDFZMTHLSHAH-GHXNOFRVSA-N 0 0 302.380 3.126 40 10 DGCBRN CCCCCNC(C)=C1C(C)=NN(c2ccc(OC)cc2)C1=O ZINC000017053478 182071384 /nfs/dbraw/zinc/07/13/84/182071384.db2.gz ULRLHEIVPRWLDU-LGMDPLHJSA-N 0 0 315.417 3.472 40 10 DGCBRN CCOC(=O)c1n[nH]c(-c2ccc(Cl)cc2)c1N=NN(C)C ZINC000018085269 182092627 /nfs/dbraw/zinc/09/26/27/182092627.db2.gz HIWPVWMBHFDBLC-VHEBQXMUSA-N 0 0 321.768 3.467 40 10 DGCBRN CCOC(=O)CC1(c2ccccc2C)C(=O)c2ccccc2C1=O ZINC000408732955 285693752 /nfs/dbraw/zinc/69/37/52/285693752.db2.gz BVOUOPMSRQBENH-UHFFFAOYSA-N 0 0 322.360 3.265 40 10 DGCBRN Cc1ccc(C2=NN[C@@]3(S2)c2cc(C)ccc2NC3=O)cc1 ZINC000000081218 292090150 /nfs/dbraw/zinc/09/01/50/292090150.db2.gz JNGJBWPHVXFTBG-QGZVFWFLSA-N 0 0 309.394 3.107 40 10 DGCBRN CSc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1 ZINC000008569664 431402863 /nfs/dbraw/zinc/40/28/63/431402863.db2.gz SPLRJYIYHKDQOZ-RAXLEYEMSA-N 0 0 304.440 3.475 40 10 DGCBRN Nc1ccc(CC(=O)Nc2ccc(Br)cc2)cc1 ZINC000020185794 431621847 /nfs/dbraw/zinc/62/18/47/431621847.db2.gz YPJWFEFJUNZBEU-UHFFFAOYSA-N 0 0 305.175 3.213 40 10 DGCBRN COC(=O)c1ccc(/C=C2\C=C(c3ccccc3)OC2=O)cc1 ZINC000100280189 431981726 /nfs/dbraw/zinc/98/17/26/431981726.db2.gz HZGDJFHCOVFXCI-LFIBNONCSA-N 0 0 306.317 3.455 40 10 DGCBRN COc1ccc(N(C)CCNC(=O)c2cc(C)ccc2C)cc1 ZINC000225053929 432686847 /nfs/dbraw/zinc/68/68/47/432686847.db2.gz FBOOSSCODHPADM-UHFFFAOYSA-N 0 0 312.413 3.178 40 10 DGCBRN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1sccc1C ZINC000409001960 434596340 /nfs/dbraw/zinc/59/63/40/434596340.db2.gz RHUDPXXVRVZOLT-JYRVWZFOSA-N 0 0 319.426 3.385 40 10 DGCBRN CC[C@H](C)Oc1ccc(C=C2SC(=S)NC2=O)cc1OC ZINC000409332361 434599995 /nfs/dbraw/zinc/59/99/95/434599995.db2.gz QWAKNKKAMYYARV-ITTMYVLYSA-N 0 0 323.439 3.361 40 10 DGCBRN COc1ccc(N2N=C(C)C(=C(C)Nc3ccccn3)C2=O)cc1 ZINC000103516306 432010788 /nfs/dbraw/zinc/01/07/88/432010788.db2.gz HYPNIMDYWMOGHY-SFQUDFHCSA-N 0 0 322.368 3.199 40 10 DGCBRN COc1ccccc1C=C1SC(Nc2cccnc2)=NC1=O ZINC000004338982 181099913 /nfs/dbraw/zinc/09/99/13/181099913.db2.gz HBBHSAAAMBWCGU-ZROIWOOFSA-N 0 0 311.366 3.173 40 10 DGCBRN Cc1c(/C=C2/SC(=S)N(C)C2=O)c2ccccc2n1C ZINC000409344711 291481420 /nfs/dbraw/zinc/48/14/20/291481420.db2.gz GOIHQHCTEAJHFY-MDWZMJQESA-N 0 0 302.424 3.318 40 10 DGCBRN O=[N+]([O-])c1cc(CNc2ccccc2)ccc1N1CCOCC1 ZINC000226240917 285086451 /nfs/dbraw/zinc/08/64/51/285086451.db2.gz GEIZCIIRTOTNMA-UHFFFAOYSA-N 0 0 313.357 3.044 40 10 DGCBRN Cc1ccc(N2C(=O)CSC2=S)cc1Br ZINC000001565626 292126738 /nfs/dbraw/zinc/12/67/38/292126738.db2.gz XJEONBMVXGDYEB-UHFFFAOYSA-N 0 0 302.218 3.122 40 10 DGCBRN CC(=O)N[C@H](c1ccccc1)c1c(O)ccc2ccc(O)cc21 ZINC000000319172 431163827 /nfs/dbraw/zinc/16/38/27/431163827.db2.gz QKFKFTQCAIMSOA-LJQANCHMSA-N 0 0 307.349 3.477 40 10 DGCBRN CC(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccc(O)cc21 ZINC000000319171 431165863 /nfs/dbraw/zinc/16/58/63/431165863.db2.gz QKFKFTQCAIMSOA-IBGZPJMESA-N 0 0 307.349 3.477 40 10 DGCBRN COc1ccc(-n2[n-]c(C)c(C(C)=Nc3cccnc3)c2=O)cc1 ZINC000013519700 431558046 /nfs/dbraw/zinc/55/80/46/431558046.db2.gz SDJOZTCXEBLQGQ-SFQUDFHCSA-N 0 0 322.368 3.199 40 10 DGCBRN COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1ccco1 ZINC000408798719 434593441 /nfs/dbraw/zinc/59/34/41/434593441.db2.gz WTHVPSXEZNWDQV-WJDWOHSUSA-N 0 0 323.348 3.465 40 10 DGCBRN COC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1ccco1 ZINC000408891593 434594790 /nfs/dbraw/zinc/59/47/90/434594790.db2.gz AGIQUOUNPVHFQF-PTNGSMBKSA-N 0 0 309.321 3.157 40 10 DGCBRN COc1ccc(N2N=C(C)C(=C(C)NC(C)(C)C)C2=O)cc1 ZINC000112107397 534020965 /nfs/dbraw/zinc/02/09/65/534020965.db2.gz VAPLADCTUHCAOY-PTNGSMBKSA-N 0 0 301.390 3.080 40 10 DGCBRN COc1ccc(/N=N\c2c(N)nn3cc4c(nc23)CCC4)cc1 ZINC000104226615 432015904 /nfs/dbraw/zinc/01/59/04/432015904.db2.gz RSVIUMBOCMSOAO-VXPUYCOJSA-N 0 0 308.345 3.224 40 10 DGCBRN CN(C)c1ccc(/C=C(\C(N)=O)c2nc3ccccc3s2)cc1 ZINC000003849079 181049323 /nfs/dbraw/zinc/04/93/23/181049323.db2.gz MEYAXXGRXLKXGZ-SDNWHVSQSA-N 0 0 323.421 3.388 40 10 DGCBRN Cn1cccc1/C=C1/SC(=S)N(Cc2ccco2)C1=O ZINC000005371625 181234927 /nfs/dbraw/zinc/23/49/27/181234927.db2.gz TZUHWODOEHNNMD-XYOKQWHBSA-N 0 0 304.396 3.020 40 10 DGCBRN CCN(CCNC(=O)c1cccc(F)c1)c1ccc(OC)cc1 ZINC000224959625 201681575 /nfs/dbraw/zinc/68/15/75/201681575.db2.gz UIJHOAXRGKBWCC-UHFFFAOYSA-N 0 0 316.376 3.091 40 10 DGCBRN Nc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1 ZINC000022177425 182311743 /nfs/dbraw/zinc/31/17/43/182311743.db2.gz MZBJWDXGVUQJSQ-UHFFFAOYSA-N 0 0 305.175 3.213 40 10 DGCBRN COc1ccc(NC(=S)NCCN(C)c2ccccc2)cc1 ZINC000053158175 183890560 /nfs/dbraw/zinc/89/05/60/183890560.db2.gz JUMGMRXZMLETST-UHFFFAOYSA-N 0 0 315.442 3.118 40 10 DGCBRN CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2ccc(N)cc2)C1 ZINC000228912357 257214455 /nfs/dbraw/zinc/21/44/55/257214455.db2.gz DYSRYZDMGJMFKQ-ZDUSSCGKSA-N 0 0 305.422 3.010 40 10 DGCBRN COc1ccc(C[C@H]2SC(=S)N(CC(C)C)C2=O)cc1C ZINC000008336394 400123678 /nfs/dbraw/zinc/12/36/78/400123678.db2.gz OFNKXGKRDDXOJR-CQSZACIVSA-N 0 0 323.483 3.431 40 10 DGCBRN CCOC(=O)[C@@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@@H]21 ZINC000004140557 279600650 /nfs/dbraw/zinc/60/06/50/279600650.db2.gz HNUOXQDRHLEXMA-COPLHBTASA-N 0 0 322.202 3.466 40 10 DGCBRN CCCN1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=S ZINC000009188415 431423988 /nfs/dbraw/zinc/42/39/88/431423988.db2.gz NGAKFMLRKCYGLJ-LCYFTJDESA-N 0 0 323.439 3.315 40 10 DGCBRN S=C(NCCCN1CCc2ccccc21)Nc1ccccc1 ZINC000225558316 432695019 /nfs/dbraw/zinc/69/50/19/432695019.db2.gz SCVXPJMQWSDXJP-UHFFFAOYSA-N 0 0 311.454 3.426 40 10 DGCBRN Nc1ccc(Cc2nc(COc3ccccc3Cl)no2)cc1 ZINC000226104657 432703980 /nfs/dbraw/zinc/70/39/80/432703980.db2.gz GAQHCEOPILOOJI-UHFFFAOYSA-N 0 0 315.760 3.475 40 10 DGCBRN COc1ccc(NC(=S)NCc2ccccn2)cc1Cl ZINC000225329179 432689647 /nfs/dbraw/zinc/68/96/47/432689647.db2.gz WGGGJUAMORVVRY-UHFFFAOYSA-N 0 0 307.806 3.230 40 10 DGCBRN CCO/C(=C\c1ccc(N(CC)CC)cc1)c1nnc(N)s1 ZINC000408718438 434592390 /nfs/dbraw/zinc/59/23/90/434592390.db2.gz XYKDJFLXPSVCGF-KAMYIIQDSA-N 0 0 318.446 3.501 40 10 DGCBRN COc1ccc([C@@H]2NN=C(c3ccc(C)cc3)S2)c(O)c1 ZINC000409077105 434598576 /nfs/dbraw/zinc/59/85/76/434598576.db2.gz CXBHFKROKKBWLA-MRXNPFEDSA-N 0 0 300.383 3.406 40 10 DGCBRN Cc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1 ZINC000409126575 534248417 /nfs/dbraw/zinc/24/84/17/534248417.db2.gz CTXJXVDNQGHPFK-PTNGSMBKSA-N 0 0 322.389 3.395 40 10 DGCBRN COc1ccc(Br)cc1C(=O)Nc1ccc(N)cc1 ZINC000160405477 1202624243 /nfs/dbraw/zinc/62/42/43/1202624243.db2.gz PNONSZSTZCBILM-UHFFFAOYSA-N 0 0 321.174 3.292 40 10 DGCBRN Nc1ncnc2[nH]c(=NN=C3C(=O)C=Cc4ccccc43)[nH]c21 ZINC000104334462 432016766 /nfs/dbraw/zinc/01/67/66/432016766.db2.gz MNAOWHXKCJFRGT-QURGRASLSA-N 0 0 305.301 3.209 40 10 DGCBRN COc1cccc(C[NH2+][C@@H]2CCC[C@H]2Cc2cc(C)no2)c1O ZINC000072395105 191149815 /nfs/dbraw/zinc/14/98/15/191149815.db2.gz QAIORNXVGJQYOO-XJKSGUPXSA-N 0 0 316.401 3.198 40 10 DGCBRN CCN1C(=O)/C(=C/C=C/N(C)c2ccccc2)SC1=S ZINC000001567244 180873773 /nfs/dbraw/zinc/87/37/73/180873773.db2.gz TUDYVCILAXJZPH-JSJZFMHOSA-N 0 0 304.440 3.401 40 10 DGCBRN CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1OC ZINC000003506149 181027541 /nfs/dbraw/zinc/02/75/41/181027541.db2.gz KNYKRCKTTKOVCO-LCYFTJDESA-N 0 0 323.439 3.315 40 10 DGCBRN CCN(C)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1 ZINC000005261306 181223756 /nfs/dbraw/zinc/22/37/56/181223756.db2.gz XPFXEMBGPIGRBN-GHRIWEEISA-N 0 0 306.365 3.487 40 10 DGCBRN CN(CCNC(=S)Nc1ccc(F)cc1F)c1ccccc1 ZINC000016704925 182058352 /nfs/dbraw/zinc/05/83/52/182058352.db2.gz OWSWIUKDTMNLHF-UHFFFAOYSA-N 0 0 321.396 3.388 40 10 DGCBRN COc1cc(NC(=O)Cc2ccc(N)cc2)c(OC)cc1Cl ZINC000020185864 182194995 /nfs/dbraw/zinc/19/49/95/182194995.db2.gz SYWXGHITFWHYFU-UHFFFAOYSA-N 0 0 320.776 3.121 40 10 DGCBRN COc1ccc(N2CCN(c3cc(C)c(C)cc3N)CC2)cc1 ZINC000256050130 401108711 /nfs/dbraw/zinc/10/87/11/401108711.db2.gz CVCRIFOAKJJSIX-UHFFFAOYSA-N 0 0 311.429 3.221 40 10 DGCBRN CCN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O ZINC000408959683 276356390 /nfs/dbraw/zinc/35/63/90/276356390.db2.gz DCXYMMXIBVKKGF-KAMYIIQDSA-N 0 0 302.399 3.343 40 10 DGCBRN CC(=C1SC(N2C[C@H](C)O[C@@H](C)C2)=NC1=O)c1ccccc1 ZINC000012417969 276824983 /nfs/dbraw/zinc/82/49/83/276824983.db2.gz NWIBIQZUFDWWQW-NWKFZWBHSA-N 0 0 316.426 3.156 40 10 DGCBRN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccc(F)c1 ZINC000000573259 431203282 /nfs/dbraw/zinc/20/32/82/431203282.db2.gz QCSQRTFALMXJMX-DHDCSXOGSA-N 0 0 317.360 3.154 40 10 DGCBRN CCOC(=O)c1ccc(NC[C@H]2CNc3ccccc3N2)cc1 ZINC000001713104 431235986 /nfs/dbraw/zinc/23/59/86/431235986.db2.gz NZJXAWYMBOBCIQ-HNNXBMFYSA-N 0 0 311.385 3.181 40 10 DGCBRN COc1cccc([C@@H]2N=C(c3ccccc3)C(C)(C)N2O)c1O ZINC000003141981 431283485 /nfs/dbraw/zinc/28/34/85/431283485.db2.gz PWQSPLYMNTXKMT-QGZVFWFLSA-N 0 0 312.369 3.372 40 10 DGCBRN O=C1/C(=C\c2ccc(Cl)cc2Cl)SC(=S)N1CO ZINC000003159505 431283987 /nfs/dbraw/zinc/28/39/87/431283987.db2.gz VSTCYIYMXBDLKA-YCRREMRBSA-N 0 0 320.222 3.144 40 10 DGCBRN Nc1nn2c([nH]c(=O)cc2C(F)(F)F)c1N=Nc1ccccc1 ZINC000003848768 431294009 /nfs/dbraw/zinc/29/40/09/431294009.db2.gz SRYDOIJMJJLEJP-FMQUCBEESA-N 0 0 322.250 3.451 40 10 DGCBRN COc1cccc(NC(=S)NCCN(C)c2ccccc2)c1 ZINC000016704928 431614019 /nfs/dbraw/zinc/61/40/19/431614019.db2.gz MQWJARHHLJSNMM-UHFFFAOYSA-N 0 0 315.442 3.118 40 10 DGCBRN S=C(NCc1ccc(N2CCCC2)cc1)Nc1cccnc1 ZINC000223951267 432679185 /nfs/dbraw/zinc/67/91/85/432679185.db2.gz SESWASCSOGOBCY-UHFFFAOYSA-N 0 0 312.442 3.168 40 10 DGCBRN COc1ccc(N(C)CCNC(=O)c2ccc(C)cc2C)cc1 ZINC000225058030 432686714 /nfs/dbraw/zinc/68/67/14/432686714.db2.gz WPDBFDAWIHKFPU-UHFFFAOYSA-N 0 0 312.413 3.178 40 10 DGCBRN CCN1C(=O)C(=Cc2cc(C)n(C3CCCC3)c2C)NC1=S ZINC000409132276 434597125 /nfs/dbraw/zinc/59/71/25/434597125.db2.gz ZEBRBEYOTOLWKE-GDNBJRDFSA-N 0 0 317.458 3.298 40 10 DGCBRN COc1cc(CC[NH2+]Cc2ccccc2O)c(OC)cc1Cl ZINC000299817326 620937285 /nfs/dbraw/zinc/93/72/85/620937285.db2.gz VHWXICYYQMMZCW-UHFFFAOYSA-N 0 0 321.804 3.395 40 10 in-vitro DGCBRN O=C1/C(=C/c2ccc[nH]2)SC(=S)N1c1ccc(O)cc1 ZINC000005374639 181235875 /nfs/dbraw/zinc/23/58/75/181235875.db2.gz SYBIRKZUSHTODN-WQLSENKSSA-N 0 0 302.380 3.126 40 10 DGCBRN CN(C)c1ccc(/C=C/C2=NC(=O)N[C@H](C(F)(F)F)C2)cc1 ZINC000005333934 181231154 /nfs/dbraw/zinc/23/11/54/181231154.db2.gz MCTPGXXTYUSHQW-YIALFULDSA-N 0 0 311.307 3.251 40 10 DGCBRN COc1ccc(C(=O)Nc2ccc(N)cc2)cc1Br ZINC000038073922 182985624 /nfs/dbraw/zinc/98/56/24/182985624.db2.gz JSCCVMQEBWNPTG-UHFFFAOYSA-N 0 0 321.174 3.292 40 10 DGCBRN CCOc1cc(C=C2SC(=S)NC2=O)ccc1OC(C)C ZINC000040942131 183149804 /nfs/dbraw/zinc/14/98/04/183149804.db2.gz QJRITDXEYHOJKR-JYRVWZFOSA-N 0 0 323.439 3.361 40 10 DGCBRN O=C(Nc1cccc(N2CCCC2)c1)c1ccc2c(c1)OCO2 ZINC000041371676 183187135 /nfs/dbraw/zinc/18/71/35/183187135.db2.gz KAMVBVJTEWMCDQ-UHFFFAOYSA-N 0 0 310.353 3.268 40 10 DGCBRN CC(=O)C(=NNc1ccccc1)S(=O)(=O)c1ccccc1 ZINC000104375116 194003060 /nfs/dbraw/zinc/00/30/60/194003060.db2.gz DZEWBOZLQJLYJP-KSPIOAOGSA-N 0 0 302.355 3.159 40 10 DGCBRN O=C1[C@@H](Cc2ccccc2)SC(=S)N1Cc1cccnc1 ZINC000007094929 400099068 /nfs/dbraw/zinc/09/90/68/400099068.db2.gz XMCBHHZVQJXXOF-CQSZACIVSA-N 0 0 314.435 3.053 40 10 DGCBRN CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O ZINC000409075897 273866772 /nfs/dbraw/zinc/86/67/72/273866772.db2.gz YYXRZALYZQCJTM-UKTHLTGXSA-N 0 0 306.362 3.092 40 10 DGCBRN Cc1ccc(N2NC(=O)/C(=C\C=C\c3ccccc3)C2=O)cc1C ZINC000000206595 431145318 /nfs/dbraw/zinc/14/53/18/431145318.db2.gz KYKPWDBYAFAJCY-XICJKMHVSA-N 0 0 318.376 3.321 40 10 DGCBRN COC(=O)c1cccc(NN=C2C=C(C=O)C(=O)C(OC)=C2)c1 ZINC000070462730 431251771 /nfs/dbraw/zinc/25/17/71/431251771.db2.gz ADDJQLUPRUEZID-ISLYRVAYSA-N 0 0 314.297 3.415 40 10 DGCBRN S=C(NCc1ccccn1)Nc1cccc(Br)c1 ZINC000008104305 431379166 /nfs/dbraw/zinc/37/91/66/431379166.db2.gz ACKLPTVJXFTUQV-UHFFFAOYSA-N 0 0 322.231 3.331 40 10 DGCBRN COc1ccc(N(C)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 ZINC000013561579 431558365 /nfs/dbraw/zinc/55/83/65/431558365.db2.gz IVWAJVNIBJKZGU-UHFFFAOYSA-N 0 0 308.381 3.482 40 10 DGCBRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(=O)C2=O ZINC000118914399 431626768 /nfs/dbraw/zinc/62/67/68/431626768.db2.gz HZDYOVALJZGFJH-NRNRTASOSA-N 0 0 302.414 3.058 40 10 DGCBRN CCN1C(=O)/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000033809106 431817823 /nfs/dbraw/zinc/81/78/23/431817823.db2.gz BRJCPHDCOPTSEN-ZDHPXMGNSA-N 0 0 320.395 3.372 40 10 DGCBRN CC(Nc1ccccn1)=C1C(C)=NN(c2ccc(F)cc2)C1=O ZINC000101833782 431989202 /nfs/dbraw/zinc/98/92/02/431989202.db2.gz CHSSBLAJUMFFMI-LFIBNONCSA-N 0 0 310.332 3.329 40 10 DGCBRN CN(CCNC(=S)Nc1c(F)cccc1F)c1ccccc1 ZINC000225571246 432694576 /nfs/dbraw/zinc/69/45/76/432694576.db2.gz MJZCIOKECQCDDF-UHFFFAOYSA-N 0 0 321.396 3.388 40 10 DGCBRN CC(=O)NC1=NC(=O)/C(=C/c2cccc(Cl)c2Cl)S1 ZINC000408719759 434592885 /nfs/dbraw/zinc/59/28/85/434592885.db2.gz QVWOOEOKKIOXDV-UITAMQMPSA-N 0 0 315.181 3.100 40 10 DGCBRN CC1=NN(C(=O)c2ccccc2)C(=O)/C1=C/c1ccccc1C ZINC000408938281 434595270 /nfs/dbraw/zinc/59/52/70/434595270.db2.gz PUSFNYCMPAYAET-SFQUDFHCSA-N 0 0 304.349 3.437 40 10 DGCBRN Cn1cccc1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000035040176 1193915998 /nfs/dbraw/zinc/91/59/98/1193915998.db2.gz TZUHWODOEHNNMD-WQLSENKSSA-N 0 0 304.396 3.020 40 10 DGCBRN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccc(O)cc1 ZINC000106692065 432021492 /nfs/dbraw/zinc/02/14/92/432021492.db2.gz ARWYESJJQJIVAU-ZSOIEALJSA-N 0 0 314.366 3.124 40 10 DGCBRN COc1cc2nc(-c3ccc(N(C)C)cc3)n(C)c2cc1OC ZINC000000297244 180751108 /nfs/dbraw/zinc/75/11/08/180751108.db2.gz SCJDZABSWVFWGF-UHFFFAOYSA-N 0 0 311.385 3.324 40 10 DGCBRN Cc1cc(C=O)c(C)n1-c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000008702400 181575070 /nfs/dbraw/zinc/57/50/70/181575070.db2.gz VUIZQXGNJOLKIF-UHFFFAOYSA-N 0 0 313.357 3.415 40 10 DGCBRN CCN1C(=O)/C(=C\c2cccc(Cl)c2)C(C(=O)OC)=C1C ZINC000059435689 184138709 /nfs/dbraw/zinc/13/87/09/184138709.db2.gz XWMSLBOLMSWTHO-LCYFTJDESA-N 0 0 305.761 3.033 40 10 DGCBRN Nc1ccc(OCc2nnc(-c3ccc(Cl)cc3)[nH]2)cc1 ZINC000062719577 184250389 /nfs/dbraw/zinc/25/03/89/184250389.db2.gz MCTZAKSSIZTMAW-UHFFFAOYSA-N 0 0 300.749 3.286 40 10 DGCBRN CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2Cl)SC1=S ZINC000006178505 277005870 /nfs/dbraw/zinc/00/58/70/277005870.db2.gz NOZUQKGXZMHEMR-WEVVVXLNSA-N 0 0 314.775 3.079 40 10 DGCBRN O=C1O/C(=C2/C=C(c3ccccc3)OC2=O)C=C1c1ccccc1 ZINC000001718656 431235490 /nfs/dbraw/zinc/23/54/90/431235490.db2.gz IOQSLFCWWXRNAB-VLGSPTGOSA-N 0 0 316.312 3.479 40 10 DGCBRN CCOc1ccc([C@H]2NN=C(c3ccccc3O)S2)cc1 ZINC000003040724 431282300 /nfs/dbraw/zinc/28/23/00/431282300.db2.gz FUKCQKKNINYVNK-HNNXBMFYSA-N 0 0 300.383 3.488 40 10 DGCBRN CCN(/C=C1\SC(=S)N(c2ccc(F)cc2)C1=O)CC ZINC000012411506 431507545 /nfs/dbraw/zinc/50/75/45/431507545.db2.gz HYIGHKTYKUPVKX-XFXZXTDPSA-N 0 0 310.419 3.374 40 10 DGCBRN CN(C)c1ccc(/C=C(/C(N)=O)c2nc3ccccc3s2)cc1 ZINC000033368977 431812541 /nfs/dbraw/zinc/81/25/41/431812541.db2.gz MEYAXXGRXLKXGZ-KAMYIIQDSA-N 0 0 323.421 3.388 40 10 DGCBRN CCOC(=O)c1c(O)cccc1/C=C/c1ccc(O)c(O)c1 ZINC000035973523 431833021 /nfs/dbraw/zinc/83/30/21/431833021.db2.gz WVNVHOPWQXYSDT-SOFGYWHQSA-N 0 0 300.310 3.151 40 10 DGCBRN C[C@@H]1Cc2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@H]1C ZINC000104648782 288805394 /nfs/dbraw/zinc/80/53/94/288805394.db2.gz MUBLYIKZGKHTMF-JJQCHNSYSA-N 0 0 300.354 3.469 40 10 biogenic,in-vitro DGCBRN CCOC(=O)CC1(c2cccc(C)c2)C(=O)c2ccccc2C1=O ZINC000408734586 434592968 /nfs/dbraw/zinc/59/29/68/434592968.db2.gz YTYKZBKJUSIRBX-UHFFFAOYSA-N 0 0 322.360 3.265 40 10 DGCBRN COc1ccc(/C=C2\C(C)=NN(C(=O)c3ccccc3)C2=O)cc1 ZINC000408946251 434596285 /nfs/dbraw/zinc/59/62/85/434596285.db2.gz YQSPPAYSTUVVSU-SFQUDFHCSA-N 0 0 320.348 3.137 40 10 DGCBRN Cc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c(C)n1C ZINC000409235119 434597928 /nfs/dbraw/zinc/59/79/28/434597928.db2.gz YQDMUOYMMDOHOD-LICLKQGHSA-N 0 0 323.396 3.043 40 10 DGCBRN S=C(NNc1ccccc1)Nc1ccc2snnc2c1 ZINC000408996450 534458730 /nfs/dbraw/zinc/45/87/30/534458730.db2.gz PCAILFNPKYZOBE-UHFFFAOYSA-N 0 0 301.400 3.005 40 10 DGCBRN CCN1C(=O)/C(=C/c2cc3ccccc3oc2=O)SC1=S ZINC000409343395 528943097 /nfs/dbraw/zinc/94/30/97/528943097.db2.gz GOYIFPSWBBBSKG-WQLSENKSSA-N 0 0 317.391 3.014 40 10 DGCBRN O=C1OC(c2ccccc2)=C/C1=C1\C=C(c2ccccc2)OC1=O ZINC000006574898 181356038 /nfs/dbraw/zinc/35/60/38/181356038.db2.gz MIANLYJPNCEFOV-NXVVXOECSA-N 0 0 316.312 3.479 40 10 DGCBRN CCN1C(=O)/C(=C\C=C\N(C)c2ccccc2)SC1=S ZINC000017109157 182075429 /nfs/dbraw/zinc/07/54/29/182075429.db2.gz TUDYVCILAXJZPH-JPTKLRQTSA-N 0 0 304.440 3.401 40 10 DGCBRN CCOc1ccc(/N=N/c2c(C)nn(C(N)=S)c2C)cc1 ZINC000018113331 182093302 /nfs/dbraw/zinc/09/33/02/182093302.db2.gz LLTWUHGWPWWPBI-WUKNDPDISA-N 0 0 303.391 3.406 40 10 DGCBRN CCOc1nc(N)nc(C)c1/N=N/c1cccc([N+](=O)[O-])c1 ZINC000018129595 182093874 /nfs/dbraw/zinc/09/38/74/182093874.db2.gz PGKBHEIYNCXTTR-ISLYRVAYSA-N 0 0 302.294 3.090 40 10 DGCBRN CCOc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1 ZINC000058865762 279954578 /nfs/dbraw/zinc/95/45/78/279954578.db2.gz KQEGZBMWYYQOTH-UHFFFAOYSA-N 0 0 316.353 3.229 40 10 DGCBRN CCN1C(=O)/C(=C/c2ccc(OC)c(C)c2OC)SC1=S ZINC000409004456 434595044 /nfs/dbraw/zinc/59/50/44/434595044.db2.gz BERJEOSVOLMFLT-WQLSENKSSA-N 0 0 323.439 3.233 40 10 DGCBRN CCOc1nc(N)nc(C)c1/N=N\c1cccc([N+](=O)[O-])c1 ZINC000104237233 432015915 /nfs/dbraw/zinc/01/59/15/432015915.db2.gz PGKBHEIYNCXTTR-ZCXUNETKSA-N 0 0 302.294 3.090 40 10 DGCBRN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1sccc1C ZINC000059566423 283741068 /nfs/dbraw/zinc/74/10/68/283741068.db2.gz WVAKWEHTLBAREK-WQLSENKSSA-N 0 0 305.399 3.138 40 10 DGCBRN Oc1ccc(Br)cc1[C@@H]1CC(c2ccco2)=NN1 ZINC000016789752 182060775 /nfs/dbraw/zinc/06/07/75/182060775.db2.gz RKFUSMFSMSYLMO-JTQLQIEISA-N 0 0 307.147 3.186 40 10 DGCBRN CCn1cnc2cc(NCc3cccc(OCCO)c3)ccc21 ZINC000019578319 182131146 /nfs/dbraw/zinc/13/11/46/182131146.db2.gz DCTHBJMFPLKTTN-UHFFFAOYSA-N 0 0 311.385 3.039 40 10 DGCBRN Cc1nc(C)c(C(=O)c2coc3ccc([O-])c(C[NH+](C)C)c23)o1 ZINC000020437101 182216915 /nfs/dbraw/zinc/21/69/15/182216915.db2.gz XSNTVVWVGMKJPT-UHFFFAOYSA-N 0 0 314.341 3.036 40 10 DGCBRN O=C(CN1CCOCC1)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000021822376 182294038 /nfs/dbraw/zinc/29/40/38/182294038.db2.gz QXJPOQLVKPVYJS-QZQOTICOSA-N 0 0 324.384 3.373 40 10 DGCBRN CCOC(=O)[C@@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@H]21 ZINC000013152916 276290302 /nfs/dbraw/zinc/29/03/02/276290302.db2.gz HNUOXQDRHLEXMA-JTNHKYCSSA-N 0 0 322.202 3.466 40 10 DGCBRN Cc1cc(NC=C2SC(=S)N(c3ccccc3)C2=O)no1 ZINC000618254954 430593548 /nfs/dbraw/zinc/59/35/48/430593548.db2.gz KTMDRNUQLSKHOF-FLIBITNWSA-N 0 0 317.395 3.301 40 10 DGCBRN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc2c(c1)OCCO2 ZINC000408904967 278511083 /nfs/dbraw/zinc/51/10/83/278511083.db2.gz RGMOBPUAGKWOIT-LFIBNONCSA-N 0 0 320.348 3.264 40 10 DGCBRN Cc1cc(N2CCCC2)ccc1/C=C1/SC(=O)N(C)C1=O ZINC000408959506 278707806 /nfs/dbraw/zinc/70/78/06/278707806.db2.gz ABUJHULFXLTPKM-GXDHUFHOSA-N 0 0 302.399 3.261 40 10 DGCBRN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccc(Cl)cc1 ZINC000006050329 431314590 /nfs/dbraw/zinc/31/45/90/431314590.db2.gz GOVHUDKLMKJBOZ-ZROIWOOFSA-N 0 0 319.788 3.421 40 10 DGCBRN NN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S ZINC000005552570 279660155 /nfs/dbraw/zinc/66/01/55/279660155.db2.gz FCCPQZBRMFBDSK-BAQGIRSFSA-N 0 0 305.211 3.068 40 10 DGCBRN Cc1ccc2c(c1NC(=O)C(C)C)C(=O)c1ccccc1C2=O ZINC000003847598 281136320 /nfs/dbraw/zinc/13/63/20/281136320.db2.gz GPUXFMDYVQPKEV-UHFFFAOYSA-N 0 0 307.349 3.365 40 10 DGCBRN Cc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1ccccn1 ZINC000409238959 434597708 /nfs/dbraw/zinc/59/77/08/434597708.db2.gz XPWLJHMFLKCFLK-UKTHLTGXSA-N 0 0 313.382 3.155 40 10 DGCBRN CCn1cc(/C=C2\SC(=S)N(C)C2=O)c2ccccc21 ZINC000409131487 434598035 /nfs/dbraw/zinc/59/80/35/434598035.db2.gz JOMNHGSBFFNBIT-JYRVWZFOSA-N 0 0 302.424 3.492 40 10 DGCBRN Cc1ccc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1 ZINC000005698430 301479906 /nfs/dbraw/zinc/47/99/06/301479906.db2.gz NWXXQLZGOPJPFQ-NJAUWNEGSA-N 0 0 316.426 3.075 40 10 DGCBRN CCCCN1C(=O)/C(=C\c2cccs2)C(C(=O)OC)=C1C ZINC000409193441 528449472 /nfs/dbraw/zinc/44/94/72/528449472.db2.gz CRDIISQSCYSRRU-RAXLEYEMSA-N 0 0 305.399 3.221 40 10 DGCBRN Cc1cccc(C2=N/C(=C/c3ccc(N(C)C)cc3)C(=O)O2)c1 ZINC000000190700 180720534 /nfs/dbraw/zinc/72/05/34/180720534.db2.gz LOFXKKHDHNZXJF-SFQUDFHCSA-N 0 0 306.365 3.406 40 10 DGCBRN O=C1N=C(Nc2ccccc2O)SC1=Cc1cccc(O)c1 ZINC000005214188 181217679 /nfs/dbraw/zinc/21/76/79/181217679.db2.gz NYDSDEXVKGCYOQ-ZROIWOOFSA-N 0 0 312.350 3.180 40 10 DGCBRN CCN(/C=C1\SC(=S)N(c2ccc(OC)cc2)C1=O)CC ZINC000005866046 181291386 /nfs/dbraw/zinc/29/13/86/181291386.db2.gz HAXOHSVDCQVYOK-RAXLEYEMSA-N 0 0 322.455 3.243 40 10 DGCBRN COc1ccccc1NC1=NC(=O)C(=Cc2cccn2C)S1 ZINC000035647113 182784329 /nfs/dbraw/zinc/78/43/29/182784329.db2.gz IACYAHDWEWYVJW-UVTDQMKNSA-N 0 0 313.382 3.116 40 10 DGCBRN O=S1(=O)CC[C@H](Nc2ccc(Nc3ccccc3)cc2)C1 ZINC000040177452 183044078 /nfs/dbraw/zinc/04/40/78/183044078.db2.gz RXOXYPXBRBSQPT-INIZCTEOSA-N 0 0 302.399 3.029 40 10 DGCBRN CCn1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)c2ccccc21 ZINC000041078279 183164012 /nfs/dbraw/zinc/16/40/12/183164012.db2.gz BKCZKTDDJYBODV-IBEXDWOESA-N 0 0 320.352 3.112 40 10 DGCBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC([N+]#N)=C([O-])[C@]3(C)CC[C@H]21 ZINC000104384888 194004506 /nfs/dbraw/zinc/00/45/06/194004506.db2.gz QHLVLCORJUGIGW-PASDCYSWSA-N 0 0 310.397 3.401 40 10 DGCBRN Cc1ccc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc1 ZINC000041083277 292039793 /nfs/dbraw/zinc/03/97/93/292039793.db2.gz JDCCGIBORCPKHN-XWFJYDPRSA-N 0 0 312.398 3.270 40 10 DGCBRN O=C1[C@H](Cc2ccccc2)SC(=S)N1Cc1cccnc1 ZINC000007094938 400098639 /nfs/dbraw/zinc/09/86/39/400098639.db2.gz XMCBHHZVQJXXOF-AWEZNQCLSA-N 0 0 314.435 3.053 40 10 DGCBRN CCOC(=O)[C@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@@H]21 ZINC000001461881 276295138 /nfs/dbraw/zinc/29/51/38/276295138.db2.gz HNUOXQDRHLEXMA-MJVIPROJSA-N 0 0 322.202 3.466 40 10 DGCBRN CCN1C(=O)/C(=C/N2CCCc3ccccc32)SC1=S ZINC000002431592 431252832 /nfs/dbraw/zinc/25/28/32/431252832.db2.gz XSXQLKSEPVVSQV-RAXLEYEMSA-N 0 0 304.440 3.161 40 10 DGCBRN CCCC1N=NC(=S)N1NCc1ccc(N(CC)CC)cc1 ZINC000007365386 431344153 /nfs/dbraw/zinc/34/41/53/431344153.db2.gz FEFRRBVFAWDHPS-UHFFFAOYSA-N 0 0 319.478 3.109 40 10 DGCBRN O=C1c2ccccc2C(=O)c2c(/C=C/N3CCCCC3)ccnc21 ZINC000031840938 431766974 /nfs/dbraw/zinc/76/69/74/431766974.db2.gz ZZOIBZBKTUIRIW-UKTHLTGXSA-N 0 0 318.376 3.314 40 10 DGCBRN O=C1c2ccccc2C(=O)C1(CO)c1cccc2ccccc21 ZINC000059488887 431998875 /nfs/dbraw/zinc/99/88/75/431998875.db2.gz KRTGQDLCAGQAFN-UHFFFAOYSA-N 0 0 302.329 3.149 40 10 DGCBRN CCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000223026100 432674640 /nfs/dbraw/zinc/67/46/40/432674640.db2.gz HREZGYDOLCHBTJ-UHFFFAOYSA-N 0 0 323.801 3.333 40 10 DGCBRN CC(NCCCOC(C)C)=C1C(C)=NN(c2ccccc2)C1=O ZINC000103916161 527539595 /nfs/dbraw/zinc/53/95/95/527539595.db2.gz WXJDHQFLNYEPLY-VKAVYKQESA-N 0 0 315.417 3.088 40 10 DGCBRN CC(C)(C)N1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000035041449 1193915865 /nfs/dbraw/zinc/91/58/65/1193915865.db2.gz MVTBEQFBEVQOPG-KPKJPENVSA-N 0 0 321.423 3.415 40 10 DGCBRN CCOc1c(/N=N\c2ccc(C)cc2)c(C)nn1C(N)=S ZINC000104237562 432015917 /nfs/dbraw/zinc/01/59/17/432015917.db2.gz DZGXVJHLJKSEMG-MSUUIHNZSA-N 0 0 303.391 3.406 40 10 DGCBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC([N+]#N)=C([O-])[C@]3(C)CC[C@@H]21 ZINC000104384894 432017332 /nfs/dbraw/zinc/01/73/32/432017332.db2.gz QHLVLCORJUGIGW-IUVQAAGXSA-N 0 0 310.397 3.401 40 10 DGCBRN Cc1cc(C)n2nc(N)c(/N=N/c3cccc([N+](=O)[O-])c3)c2n1 ZINC000003848951 181048891 /nfs/dbraw/zinc/04/88/91/181048891.db2.gz PFRCRJPFGFOPEN-ISLYRVAYSA-N 0 0 311.305 3.252 40 10 DGCBRN O=C1OC(c2ccccc2)=C/C1=C1/C=C(c2ccccc2)OC1=O ZINC000005699555 181274178 /nfs/dbraw/zinc/27/41/78/181274178.db2.gz MIANLYJPNCEFOV-FOCLMDBBSA-N 0 0 316.312 3.479 40 10 DGCBRN COc1c2ccoc2c(C[NH+]2CCCCC2)c([O-])c1C(C)=O ZINC000024718287 182389093 /nfs/dbraw/zinc/38/90/93/182389093.db2.gz BICROWKYAHHKDA-UHFFFAOYSA-N 0 0 303.358 3.336 40 10 DGCBRN CCN(CC)c1ccc(CNS(=O)(=O)c2ccccc2)cc1 ZINC000056105711 184004867 /nfs/dbraw/zinc/00/48/67/184004867.db2.gz PODPHSXVIVVYHY-UHFFFAOYSA-N 0 0 318.442 3.011 40 10 DGCBRN CC[C@H](C)N1C(=O)/C(=C\c2ccc(C)cc2)C(C(=O)OC)=C1C ZINC000409012228 287595013 /nfs/dbraw/zinc/59/50/13/287595013.db2.gz JYKLBNLUBYVTFV-RERGGYADSA-N 0 0 313.397 3.466 40 10 DGCBRN CCOC(=O)c1sc2nc3cc(OC)ccc3cc2c1N ZINC000000421658 276305677 /nfs/dbraw/zinc/30/56/77/276305677.db2.gz PATSVBUHRHVREC-UHFFFAOYSA-N 0 0 302.355 3.217 40 10 DGCBRN CN(C)c1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1 ZINC000057326787 276881212 /nfs/dbraw/zinc/88/12/12/276881212.db2.gz OPJDWJOCBUOWHI-UHFFFAOYSA-N 0 0 305.341 3.142 40 10 DGCBRN O=C1OC(c2ccc(F)cc2)=C/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000000463416 431188732 /nfs/dbraw/zinc/18/87/32/431188732.db2.gz KFMJDHJYBJDNGN-YFHOEESVSA-N 0 0 301.229 3.308 40 10 DGCBRN COC(=O)c1ccccc1NN=C1C=C(C=O)C(=O)C(OC)=C1 ZINC000070462729 431252310 /nfs/dbraw/zinc/25/23/10/431252310.db2.gz WIGOKYQJFLNFRJ-ISLYRVAYSA-N 0 0 314.297 3.415 40 10 DGCBRN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccn1 ZINC000100930984 431983112 /nfs/dbraw/zinc/98/31/12/431983112.db2.gz UHTWHLMBLKVARE-UVTDQMKNSA-N 0 0 312.760 3.454 40 10 DGCBRN CCCN1C(=O)N/C(=C/c2cc(C)n(C(C)(C)C)c2C)C1=O ZINC000409239422 528173462 /nfs/dbraw/zinc/17/34/62/528173462.db2.gz MPGVEFNDNOXRKW-GXDHUFHOSA-N 0 0 303.406 3.163 40 10 DGCBRN CC(C)Oc1cccc(NC(=S)NCc2ccccn2)c1 ZINC000225330377 201695280 /nfs/dbraw/zinc/69/52/80/201695280.db2.gz CQGCDHYPZRBLSO-UHFFFAOYSA-N 0 0 301.415 3.355 40 10 DGCBRN CCOC(=O)c1n[nH]c(-c2ccc(Cl)cc2)c1N=NN(C)C ZINC000104127849 432014563 /nfs/dbraw/zinc/01/45/63/432014563.db2.gz HIWPVWMBHFDBLC-HNENSFHCSA-N 0 0 321.768 3.467 40 10 DGCBRN CCO/C=C1\SC(=S)N(c2ccc(OCC)cc2)C1=O ZINC000001644655 180882813 /nfs/dbraw/zinc/88/28/13/180882813.db2.gz KIKPSPFZIGHDIM-XFXZXTDPSA-N 0 0 309.412 3.328 40 10 DGCBRN Oc1ccc(O)c(CNc2ccc([C@H](O)C(F)(F)F)cc2)c1 ZINC000001651439 180884193 /nfs/dbraw/zinc/88/41/93/180884193.db2.gz YPAWXJGXRNYNDI-AWEZNQCLSA-N 0 0 313.275 3.306 40 10 DGCBRN Cn1cccc1C=C1SC(Nc2cccc(F)c2)=NC1=O ZINC000005374424 181235941 /nfs/dbraw/zinc/23/59/41/181235941.db2.gz TWDXOXFRZIZLRU-UKTHLTGXSA-N 0 0 301.346 3.247 40 10 DGCBRN COc1ccc(N2C(=O)/C(=C/c3ccc[nH]3)SC2=S)cc1 ZINC000006793607 181390538 /nfs/dbraw/zinc/39/05/38/181390538.db2.gz KJFJLNPWGCLSDQ-LCYFTJDESA-N 0 0 316.407 3.429 40 10 DGCBRN CCCCNC1=NC(=O)C(=Cc2ccc(OC)c(OC)c2)S1 ZINC000020583130 182234544 /nfs/dbraw/zinc/23/45/44/182234544.db2.gz CJCXMNSCIMOHOV-UVTDQMKNSA-N 0 0 320.414 3.064 40 10 DGCBRN Cc1cccc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c1 ZINC000041083274 183164219 /nfs/dbraw/zinc/16/42/19/183164219.db2.gz UARNURMGNLDQTE-XWFJYDPRSA-N 0 0 312.398 3.270 40 10 DGCBRN O=C1c2c(O)ccc(Cl)c2C(=O)c2c(O)ccc(Cl)c21 ZINC000004748496 285014068 /nfs/dbraw/zinc/01/40/68/285014068.db2.gz MVTQMYUSTKVGRP-UHFFFAOYSA-N 0 0 309.104 3.180 40 10 DGCBRN COc1ccc(C[C@@H]2SC(=S)N(CC(C)C)C2=O)cc1C ZINC000008336402 400123684 /nfs/dbraw/zinc/12/36/84/400123684.db2.gz OFNKXGKRDDXOJR-AWEZNQCLSA-N 0 0 323.483 3.431 40 10 DGCBRN COc1ccc(C2=C/C(=C\c3cccnc3)C(=O)O2)cc1OC ZINC000008574631 400127308 /nfs/dbraw/zinc/12/73/08/400127308.db2.gz AVJRIQKEHHLDBR-RIYZIHGNSA-N 0 0 309.321 3.080 40 10 DGCBRN Cc1cc(C=C2SC(=S)NC2=O)ccc1N1CCCC1 ZINC000015227009 400161427 /nfs/dbraw/zinc/16/14/27/400161427.db2.gz GWCKIEJNYFMBNM-LCYFTJDESA-N 0 0 304.440 3.084 40 10 DGCBRN CC(C)N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S ZINC000095101255 275938415 /nfs/dbraw/zinc/93/84/15/275938415.db2.gz YJYMUYFEMIEASW-XFFZJAGNSA-N 0 0 303.412 3.173 40 10 DGCBRN COC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1ccccc1 ZINC000000563180 431202840 /nfs/dbraw/zinc/20/28/40/431202840.db2.gz BIGDJPIYTJZVOG-VBKFSLOCSA-N 0 0 311.381 3.302 40 10 DGCBRN COc1ccc(Cl)cc1C(=O)NCc1ccc(N(C)C)cc1 ZINC000008171311 431384661 /nfs/dbraw/zinc/38/46/61/431384661.db2.gz KGJRTGCPEWEFRG-UHFFFAOYSA-N 0 0 318.804 3.345 40 10 DGCBRN Cc1cccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c1 ZINC000009189329 431425424 /nfs/dbraw/zinc/42/54/24/431425424.db2.gz AZZPCNGZNVFWCM-GFAPJHNFSA-N 0 0 319.451 3.375 40 10 DGCBRN Cc1ccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000013576541 431560186 /nfs/dbraw/zinc/56/01/86/431560186.db2.gz NZEMHYSUWGJERS-BOPFTXTBSA-N 0 0 306.365 3.073 40 10 DGCBRN CC1(C)OC(=O)C(=Cc2c(Cl)cccc2Cl)C(=O)O1 ZINC000001726797 281399100 /nfs/dbraw/zinc/39/91/00/281399100.db2.gz PANLUASLPLZSDL-UHFFFAOYSA-N 0 0 301.125 3.213 40 10 DGCBRN C[C@@H]1CCCN(c2ccc(CNC(=O)c3cccnc3)cc2)C1 ZINC000225431590 432691651 /nfs/dbraw/zinc/69/16/51/432691651.db2.gz ZBTYPTULJUQOOM-OAHLLOKOSA-N 0 0 309.413 3.248 40 10 DGCBRN CCCCN1C(=O)/C(=C\c2cccc(C)c2)C(C(=O)OC)=C1C ZINC000408581794 434590561 /nfs/dbraw/zinc/59/05/61/434590561.db2.gz ALIHTLCGERFDBR-VBKFSLOCSA-N 0 0 313.397 3.468 40 10 DGCBRN COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)/C1=C\c1ccco1 ZINC000408799277 434592335 /nfs/dbraw/zinc/59/23/35/434592335.db2.gz YPGWMPWWGKYMIA-WJDWOHSUSA-N 0 0 323.348 3.465 40 10 DGCBRN CCCNC(C)=C1C(=O)N(c2ccc(OC)cc2)N=C1CCC ZINC000103917643 432013325 /nfs/dbraw/zinc/01/33/25/432013325.db2.gz KQDKOMOTZBBDCK-LGMDPLHJSA-N 0 0 315.417 3.472 40 10 DGCBRN CCN1C(=O)/C(=C/c2coc3ccccc3c2=O)SC1=S ZINC000001631484 180881572 /nfs/dbraw/zinc/88/15/72/180881572.db2.gz VAUGFLQWBHLWAJ-GHXNOFRVSA-N 0 0 317.391 3.014 40 10 DGCBRN COC(=O)c1ccccc1NN=Nc1ccc([N+](=O)[O-])cc1 ZINC000016927340 182064259 /nfs/dbraw/zinc/06/42/59/182064259.db2.gz VJUYEBQVWLKJCG-UHFFFAOYSA-N 0 0 300.274 3.492 40 10 DGCBRN Cc1ccc(S(=O)(=O)[N-][N+](=O)c2ccc(N(C)C)cc2)cc1 ZINC000104383242 194004304 /nfs/dbraw/zinc/00/43/04/194004304.db2.gz VWHZUXBWUAKIEX-UHFFFAOYSA-N 0 0 319.386 3.044 40 10 DGCBRN CCN1C(=O)/C(=C/c2ccc(C)c([N+](=O)[O-])c2)SC1=S ZINC000006779623 400095254 /nfs/dbraw/zinc/09/52/54/400095254.db2.gz NEMRAQFWEMNCDI-XFFZJAGNSA-N 0 0 308.384 3.124 40 10 DGCBRN Cc1ccc2c(c1C)NC(=O)[C@]21NN=C(c2ccccc2)S1 ZINC000000342226 292371956 /nfs/dbraw/zinc/37/19/56/292371956.db2.gz PEVGVQUYBNMZTF-KRWDZBQOSA-N 0 0 309.394 3.107 40 10 DGCBRN COc1ccc(O)c([C@H]2NN=C(c3ccc(C)cc3)S2)c1 ZINC000000302539 431163232 /nfs/dbraw/zinc/16/32/32/431163232.db2.gz ICQWKDZWPXXRJQ-INIZCTEOSA-N 0 0 300.383 3.406 40 10 DGCBRN O=[N+]1C2=C(CCCC2)NN[C@@H]1c1cc(Cl)cc(Cl)c1[O-] ZINC000017110367 431616613 /nfs/dbraw/zinc/61/66/13/431616613.db2.gz HSHNMKXTNQPZDQ-ZDUSSCGKSA-N 0 0 314.172 3.182 40 10 DGCBRN CCN(CC)c1ccc(CNC(=O)c2ccc(OC)cc2)cc1 ZINC000078502112 431678140 /nfs/dbraw/zinc/67/81/40/431678140.db2.gz JGFSIHUPMPRYKY-UHFFFAOYSA-N 0 0 312.413 3.471 40 10 DGCBRN Cc1ccc(C)n1N1C(=O)/C(=C\c2ccco2)SC1=S ZINC000409202402 434597553 /nfs/dbraw/zinc/59/75/53/434597553.db2.gz RWGCMKSUJBMSIF-XYOKQWHBSA-N 0 0 304.396 3.235 40 10 DGCBRN O=C(NC1=NC(=O)/C(=C/C=C/c2ccco2)S1)c1ccccc1 ZINC000409135580 434597994 /nfs/dbraw/zinc/59/79/94/434597994.db2.gz QLMRZSVPPXPFON-NDUUIVGLSA-N 0 0 324.361 3.236 40 10 DGCBRN CN1CCCS/C1=C1/SC(=S)N(c2ccccc2)C1=O ZINC000017777686 331575434 /nfs/dbraw/zinc/57/54/34/331575434.db2.gz LKGVMWQXJNJISS-ACCUITESSA-N 0 0 322.480 3.289 40 10 DGCBRN COc1ccccc1/C=C1\C(C)=NN(C(=O)c2ccccc2)C1=O ZINC000408956353 533951641 /nfs/dbraw/zinc/95/16/41/533951641.db2.gz RHAIYHJFCIUWMT-FOWTUZBSSA-N 0 0 320.348 3.137 40 10 DGCBRN COc1ccc(N2CCN(c3cc(Cl)ccc3N)CC2)cc1 ZINC000256054690 620998415 /nfs/dbraw/zinc/99/84/15/620998415.db2.gz XJOSMTDZXNYYJO-UHFFFAOYSA-N 0 0 317.820 3.257 40 10 DGCBRN