smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@](C)(C(=O)[C@H](C#N)c1nc2ccccc2s1)c1ccccc1 ZINC000069697514 203037480 /nfs/dbraw/zinc/03/74/80/203037480.db2.gz DNKHGTCLNNKHFC-LIRRHRJNSA-N 0 2 336.416 4.034 50 30 EIEALN O=C1C[C@H](c2ccccc2)N1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000071283025 203089507 /nfs/dbraw/zinc/08/95/07/203089507.db2.gz PTKZEHUFMFFLEM-MRGVZLDZSA-N 0 2 335.190 4.007 50 30 EIEALN Cc1cc(=O)[nH]c(N=NC(N=Nc2ccccc2C)c2ccccc2)n1 ZINC000008927699 258053823 /nfs/dbraw/zinc/05/38/23/258053823.db2.gz UOJQQOPRXHEBHJ-KEHXRJDYSA-N 0 2 346.394 4.357 50 30 EIEALN Cc1ccc([C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1 ZINC000002763329 563610880 /nfs/dbraw/zinc/61/08/80/563610880.db2.gz LQAMUWXYBRIOFC-VIFPVBQESA-N 0 2 345.258 4.314 50 30 EIEALN COc1ccc(-c2csc([C@@H](C#N)C(=O)C[C@@H]3C=CCC3)n2)cc1 ZINC000058305123 563942084 /nfs/dbraw/zinc/94/20/84/563942084.db2.gz NXNBRXXYEAJERZ-CJNGLKHVSA-N 0 2 338.432 4.351 50 30 EIEALN Cc1[nH]c2ccccc2c1C(O)=C(C#N)C(=O)CCc1ccsc1 ZINC000103513070 564022665 /nfs/dbraw/zinc/02/26/65/564022665.db2.gz PFSPULATNRSYEM-OAHLLOKOSA-N 0 2 336.416 4.062 50 30 EIEALN Cc1csc(C(C#N)C(=O)c2nc(-c3ccccc3)oc2C2CC2)n1 ZINC000084268011 564067639 /nfs/dbraw/zinc/06/76/39/564067639.db2.gz VXCNXYRGSUGLOM-AWEZNQCLSA-N 0 2 349.415 4.474 50 30 EIEALN O=[N+]([O-])c1cc(C=Nc2ccc(Cl)cn2)c(O)c2ccccc21 ZINC000252677851 564124890 /nfs/dbraw/zinc/12/48/90/564124890.db2.gz AADMFEGMSUFSSY-UHFFFAOYSA-N 0 2 327.727 4.253 50 30 EIEALN CCc1nc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)sc1C ZINC000095956290 564142538 /nfs/dbraw/zinc/14/25/38/564142538.db2.gz GHPXIFAEBKBZEL-RBSFLKMASA-N 0 2 328.412 4.133 50 30 EIEALN Cc1csc([C@H](C#N)C(=O)Cc2c[nH]c3cc(Cl)ccc23)n1 ZINC000070031145 564173374 /nfs/dbraw/zinc/17/33/74/564173374.db2.gz YYBHQCLJHLNTRP-CYBMUJFWSA-N 0 2 329.812 4.005 50 30 EIEALN Cc1csc(C(C#N)C(=O)Cc2c[nH]c3cc(Cl)ccc23)n1 ZINC000070031145 564173375 /nfs/dbraw/zinc/17/33/75/564173375.db2.gz YYBHQCLJHLNTRP-CYBMUJFWSA-N 0 2 329.812 4.005 50 30 EIEALN Cc1ccc(Cl)cc1NC(=O)C(O)=CC(=O)c1ccc(F)cc1 ZINC000101355469 204005161 /nfs/dbraw/zinc/00/51/61/204005161.db2.gz UTMIAXADLSTQRD-SXGWCWSVSA-N 0 2 333.746 4.051 50 30 EIEALN N#C[C@@H](C(=O)Cc1ccccc1)c1ncc(C(F)(F)F)cc1Cl ZINC000058174291 563938954 /nfs/dbraw/zinc/93/89/54/563938954.db2.gz WCYOXZFPKQMNFT-LBPRGKRZSA-N 0 2 338.716 4.173 50 30 EIEALN N#CC(C(=O)Cc1ccccc1)c1ncc(C(F)(F)F)cc1Cl ZINC000058174291 563938956 /nfs/dbraw/zinc/93/89/56/563938956.db2.gz WCYOXZFPKQMNFT-LBPRGKRZSA-N 0 2 338.716 4.173 50 30 EIEALN N#Cc1ccc(C(=O)C(C#N)c2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000006934034 564101833 /nfs/dbraw/zinc/10/18/33/564101833.db2.gz UPVGIYBCAJPJMY-MRXNPFEDSA-N 0 2 347.374 4.311 50 30 EIEALN Cc1ccc(-c2nc(SCc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000004002490 564159952 /nfs/dbraw/zinc/15/99/52/564159952.db2.gz ZHQZOOCDVUROGZ-UHFFFAOYSA-N 0 2 333.416 4.322 50 30 EIEALN COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccoc3C)n2)cc1 ZINC000066543695 564163385 /nfs/dbraw/zinc/16/33/85/564163385.db2.gz SRLCIZIWVNPSRY-HNNXBMFYSA-N 0 2 338.388 4.210 50 30 EIEALN Cc1cc(Br)ccc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000005016875 201633969 /nfs/dbraw/zinc/63/39/69/201633969.db2.gz RVZKKSPTPFTSIG-LZYBPNLTSA-N 0 2 335.157 4.122 50 30 EIEALN Cc1csc([C@@H](C#N)C(=O)C[C@@H](c2ccccc2)C(F)(F)F)n1 ZINC000071799764 203115503 /nfs/dbraw/zinc/11/55/03/203115503.db2.gz HIFKJAAKZDZYDR-STQMWFEESA-N 0 2 338.354 4.364 50 30 EIEALN C=CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC1=S ZINC000012343654 211352173 /nfs/dbraw/zinc/35/21/73/211352173.db2.gz UMADUVFNQHCZET-UXBLZVDNSA-N 0 2 346.260 4.086 50 30 EIEALN N#CC(C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1)c1nc2ccccc2o1 ZINC000050206467 526507532 /nfs/dbraw/zinc/50/75/32/526507532.db2.gz RDYACYAYNMMUCK-QLFBSQMISA-N 0 2 336.778 4.461 50 30 EIEALN N#C[C@H](C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1)c1nc2ccccc2o1 ZINC000050206467 526507535 /nfs/dbraw/zinc/50/75/35/526507535.db2.gz RDYACYAYNMMUCK-QLFBSQMISA-N 0 2 336.778 4.461 50 30 EIEALN COc1ccc(-c2csc([C@@H](C#N)C(=O)C[C@H]3C=CCC3)n2)cc1 ZINC000058305121 563942110 /nfs/dbraw/zinc/94/21/10/563942110.db2.gz NXNBRXXYEAJERZ-BBRMVZONSA-N 0 2 338.432 4.351 50 30 EIEALN Cc1nc(-c2cc(C(=O)[C@H](C#N)c3nc4ccccc4[nH]3)co2)cs1 ZINC000408512828 563992698 /nfs/dbraw/zinc/99/26/98/563992698.db2.gz FCISXRNTIARTDP-LBPRGKRZSA-N 0 2 348.387 4.078 50 30 EIEALN Cc1[nH]n(-c2ccccc2)c(=O)c1N=Cc1ccccc1C(F)(F)F ZINC000005677528 563545150 /nfs/dbraw/zinc/54/51/50/563545150.db2.gz JYNFTWJXPCZBAD-SSDVNMTOSA-N 0 2 345.324 4.243 50 30 EIEALN C=CCn1c(=O)c2c([nH]c1=S)sc(C)c2-c1ccc(OC)cc1 ZINC000000079649 563974593 /nfs/dbraw/zinc/97/45/93/563974593.db2.gz OZPCVXSAFKVDKA-UHFFFAOYSA-N 0 2 344.461 4.291 50 30 EIEALN N#CC(C(=O)c1cscn1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000103330484 564022121 /nfs/dbraw/zinc/02/21/21/564022121.db2.gz OFQAORBHHZSJCS-NSHDSACASA-N 0 2 345.836 4.410 50 30 EIEALN N#C[C@@H](C(=O)c1cscn1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000103330484 564022122 /nfs/dbraw/zinc/02/21/22/564022122.db2.gz OFQAORBHHZSJCS-NSHDSACASA-N 0 2 345.836 4.410 50 30 EIEALN O=C([O-])c1ccccc1C=NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000252621474 564122876 /nfs/dbraw/zinc/12/28/76/564122876.db2.gz MZFFVYOLPOYTSO-UHFFFAOYSA-N 0 2 325.755 4.032 50 30 EIEALN CCCCCCCCCn1c2ccccc2c2[nH][nH]c(=O)c2c1=O ZINC000002274749 564125597 /nfs/dbraw/zinc/12/55/97/564125597.db2.gz YKGGLMVWNGIIQS-UHFFFAOYSA-N 0 2 327.428 4.334 50 30 EIEALN C=CC[C@@]1(C#N)C(=S)NC(C)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 ZINC000002474148 201532883 /nfs/dbraw/zinc/53/28/83/201532883.db2.gz RAACWZDSRFHLJL-WMZOPIPTSA-N 0 2 344.867 4.303 50 30 EIEALN Cc1csc([C@H](C#N)C(=O)C[C@@H](c2ccccc2)C(F)(F)F)n1 ZINC000071799765 203115122 /nfs/dbraw/zinc/11/51/22/203115122.db2.gz HIFKJAAKZDZYDR-OLZOCXBDSA-N 0 2 338.354 4.364 50 30 EIEALN N#CC(C(=O)c1coc(C2CCCCC2)n1)c1cnc2ccccc2n1 ZINC000330031603 258002933 /nfs/dbraw/zinc/00/29/33/258002933.db2.gz AVFGUAZFRGQBPM-CQSZACIVSA-N 0 2 346.390 4.156 50 30 EIEALN N#CC(C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1)c1nc2ccccc2o1 ZINC000050206465 526507200 /nfs/dbraw/zinc/50/72/00/526507200.db2.gz RDYACYAYNMMUCK-RBSFLKMASA-N 0 2 336.778 4.461 50 30 EIEALN N#C[C@H](C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1)c1nc2ccccc2o1 ZINC000050206465 526507208 /nfs/dbraw/zinc/50/72/08/526507208.db2.gz RDYACYAYNMMUCK-RBSFLKMASA-N 0 2 336.778 4.461 50 30 EIEALN O=C(c1ccccc1)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000000357639 563291562 /nfs/dbraw/zinc/29/15/62/563291562.db2.gz KERUSDMZSDYKOL-FYJGNVAPSA-N 0 2 346.342 4.282 50 30 EIEALN COc1ccc(-c2csc([C@H](C#N)C(=O)[C@@H]3CC=CCC3)n2)cc1 ZINC000058305088 563942103 /nfs/dbraw/zinc/94/21/03/563942103.db2.gz VYQDGBQCUAQOJP-GDBMZVCRSA-N 0 2 338.432 4.351 50 30 EIEALN CCOc1cc(C=C2CCCC(C(=O)C(F)(F)F)C2=O)ccc1O ZINC000102960862 564020983 /nfs/dbraw/zinc/02/09/83/564020983.db2.gz ADVUXHUTICCYDS-USFYMYEYSA-N 0 2 342.313 4.302 50 30 EIEALN N#CC(C(=O)c1cscn1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000103330485 564022124 /nfs/dbraw/zinc/02/21/24/564022124.db2.gz OFQAORBHHZSJCS-LLVKDONJSA-N 0 2 345.836 4.410 50 30 EIEALN N#C[C@H](C(=O)c1cscn1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000103330485 564022125 /nfs/dbraw/zinc/02/21/25/564022125.db2.gz OFQAORBHHZSJCS-LLVKDONJSA-N 0 2 345.836 4.410 50 30 EIEALN Cc1csc([C@H](C#N)C(=O)C[C@H](c2ccccc2)C(F)(F)F)n1 ZINC000071799767 203115247 /nfs/dbraw/zinc/11/52/47/203115247.db2.gz HIFKJAAKZDZYDR-CHWSQXEVSA-N 0 2 338.354 4.364 50 30 EIEALN O=[N+]([O-])c1ccccc1NN=Cc1cc(Cl)cc(Cl)c1O ZINC000004178095 563496768 /nfs/dbraw/zinc/49/67/68/563496768.db2.gz JOBBKXSYXMCNSV-FRKPEAEDSA-N 0 2 326.139 4.053 50 30 EIEALN COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccoc3C)n2)cc1 ZINC000066543693 564163361 /nfs/dbraw/zinc/16/33/61/564163361.db2.gz SRLCIZIWVNPSRY-OAHLLOKOSA-N 0 2 338.388 4.210 50 30 EIEALN N#C[C@@H](C(=O)CCc1cscn1)c1nc2cc(Cl)ccc2s1 ZINC000071905014 563931771 /nfs/dbraw/zinc/93/17/71/563931771.db2.gz WRAUDTIFTGCVBO-NSHDSACASA-N 0 2 347.852 4.215 50 30 EIEALN COc1ccc(-c2csc([C@H](C#N)C(=O)[C@H]3CC=CCC3)n2)cc1 ZINC000058305086 563942087 /nfs/dbraw/zinc/94/20/87/563942087.db2.gz VYQDGBQCUAQOJP-GOEBONIOSA-N 0 2 338.432 4.351 50 30 EIEALN Cc1ccc(-c2c(C#N)c(=S)[nH]c3c4ccccc4nnc32)cc1 ZINC000004643068 563957252 /nfs/dbraw/zinc/95/72/52/563957252.db2.gz HCQSARUAEIPWPU-UHFFFAOYSA-N 0 2 328.400 4.314 50 30 EIEALN C=CCn1c(=O)c2c([nH]c1=S)sc1c2CCc2ccccc2-1 ZINC000006492916 564070746 /nfs/dbraw/zinc/07/07/46/564070746.db2.gz IJMQQFJWUWUEQI-UHFFFAOYSA-N 0 2 326.446 4.072 50 30 EIEALN CCOC(=O)c1csc([C@H](C#N)C(=O)[C@H](C)CC2CCCCC2)n1 ZINC000075612638 564089894 /nfs/dbraw/zinc/08/98/94/564089894.db2.gz RIMPKILRMCTJGM-TZMCWYRMSA-N 0 2 348.468 4.103 50 30 EIEALN CCOC(=O)c1csc(C(C#N)C(=O)[C@H](C)CC2CCCCC2)n1 ZINC000075612638 564089895 /nfs/dbraw/zinc/08/98/95/564089895.db2.gz RIMPKILRMCTJGM-TZMCWYRMSA-N 0 2 348.468 4.103 50 30 EIEALN Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc([N+](=O)[O-])c(O)c1)O2 ZINC000299738224 564150483 /nfs/dbraw/zinc/15/04/83/564150483.db2.gz KRTQXXVRQNCQLB-AUWJEWJLSA-N 0 2 345.738 4.187 50 30 EIEALN Cc1ccc(C(=O)Nc2c(O)c(C#N)n3c4ccccc4sc23)cc1 ZINC000041154916 564173547 /nfs/dbraw/zinc/17/35/47/564173547.db2.gz FQBUUWFMPKWETE-UHFFFAOYSA-N 0 2 347.399 4.292 50 30 EIEALN CC(C)c1csc([C@@H](C#N)C(=O)C=Cc2ccc(Cl)nc2)n1 ZINC000098053215 1041102537 /nfs/dbraw/zinc/10/25/37/1041102537.db2.gz UPLSLOVZOQRNLB-FHMRSRPSSA-N 0 2 331.828 4.205 50 30 EIEALN CCCCCCCn1c(=O)c2cc(OC)c(OC)cc2[nH]c1=S ZINC000002323729 1042809822 /nfs/dbraw/zinc/80/98/22/1042809822.db2.gz YPRKJJGMJASPPG-UHFFFAOYSA-N 0 2 336.457 4.047 50 30 EIEALN Cc1ccc([C@@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1C ZINC000002101201 563422443 /nfs/dbraw/zinc/42/24/43/563422443.db2.gz QWKLYUJFICQLLG-SECBINFHSA-N 0 2 345.258 4.314 50 30 EIEALN CSC(=NC(C)(C)C)NN=Cc1cc(Cl)cc(Cl)c1O ZINC000004382575 563501746 /nfs/dbraw/zinc/50/17/46/563501746.db2.gz LXZDTBRPSYAANG-FRKPEAEDSA-N 0 2 334.272 4.140 50 30 EIEALN CCOc1cc(C=C2CCCC(C(=O)C(F)(F)F)C2=O)ccc1O ZINC000005790052 563550410 /nfs/dbraw/zinc/55/04/10/563550410.db2.gz ADVUXHUTICCYDS-NJAVVXAXSA-N 0 2 342.313 4.302 50 30 EIEALN O=C([O-])c1ccccc1C=NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000012562096 563663106 /nfs/dbraw/zinc/66/31/06/563663106.db2.gz MZFFVYOLPOYTSO-KEBDBYFISA-N 0 2 325.755 4.032 50 30 EIEALN N#C[C@@H](C(=O)c1nc(-c2ccccc2)oc1C1CC1)c1ccccn1 ZINC000121243652 563994016 /nfs/dbraw/zinc/99/40/16/563994016.db2.gz FJTTYYXUIMMTFP-OAHLLOKOSA-N 0 2 329.359 4.104 50 30 EIEALN N#C[C@H](C(=O)c1nc(-c2ccccc2)oc1C1CC1)c1ccccn1 ZINC000121243492 563994033 /nfs/dbraw/zinc/99/40/33/563994033.db2.gz FJTTYYXUIMMTFP-HNNXBMFYSA-N 0 2 329.359 4.104 50 30 EIEALN CCc1cc(C)c(C(=O)[C@@H](C#N)c2nc3ccccc3n2C(F)F)o1 ZINC000177946771 564014930 /nfs/dbraw/zinc/01/49/30/564014930.db2.gz HXJXIVOSFGAKMO-GFCCVEGCSA-N 0 2 343.333 4.385 50 30 EIEALN Cc1csc(C(C#N)C(=O)c2nc(-c3ccccc3)oc2C2CC2)n1 ZINC000084268013 564067610 /nfs/dbraw/zinc/06/76/10/564067610.db2.gz VXCNXYRGSUGLOM-CQSZACIVSA-N 0 2 349.415 4.474 50 30 EIEALN CC(C)(C)n1cnc2cc(/N=C/c3cc([N+](=O)[O-])ccc3O)ccc21 ZINC000001501220 564074630 /nfs/dbraw/zinc/07/46/30/564074630.db2.gz KLJBCXDKKRVSGA-VXLYETTFSA-N 0 2 338.367 4.156 50 30 EIEALN C=CCn1c(=O)c2c([nH]c1=S)sc(C)c2-c1ccc(F)cc1 ZINC000003308315 210003212 /nfs/dbraw/zinc/00/32/12/210003212.db2.gz AZDHSNJREIEDDP-UHFFFAOYSA-N 0 2 332.425 4.421 50 30 EIEALN Cc1csc([C@@H](C#N)C(=O)C[C@H](c2ccccc2)C(F)(F)F)n1 ZINC000071799766 563921876 /nfs/dbraw/zinc/92/18/76/563921876.db2.gz HIFKJAAKZDZYDR-QWHCGFSZSA-N 0 2 338.354 4.364 50 30 EIEALN N#Cc1ccc(C(=O)C(C#N)c2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000006934046 564101822 /nfs/dbraw/zinc/10/18/22/564101822.db2.gz UPVGIYBCAJPJMY-INIZCTEOSA-N 0 2 347.374 4.311 50 30 EIEALN Cc1cc(C)nc([C@H](C#N)C(=O)[C@H]2C[C@H]2c2ccc(C(C)C)cc2)n1 ZINC000230094821 564154486 /nfs/dbraw/zinc/15/44/86/564154486.db2.gz VONMVFLIILYWJU-GBESFXJTSA-N 0 2 333.435 4.197 50 30 EIEALN CCc1ccc2c(c1)C(=NNc1nc(-c3ccccc3)cs1)C(=O)N2 ZINC000100399307 219098107 /nfs/dbraw/zinc/09/81/07/219098107.db2.gz NPRNUWIZXPGFKU-UHFFFAOYSA-N 0 2 348.431 4.141 50 30 EIEALN N#C[C@@H](C(=O)c1ccc(F)c(C(F)(F)F)c1)c1nc2ccccc2o1 ZINC000067799245 215214941 /nfs/dbraw/zinc/21/49/41/215214941.db2.gz PKWMDHVWDJAVEX-JTQLQIEISA-N 0 2 348.255 4.476 50 30 EIEALN CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000004900721 210315366 /nfs/dbraw/zinc/31/53/66/210315366.db2.gz RMFBDGDNDXDJJH-KRWDZBQOSA-N 0 2 341.794 4.137 50 30 EIEALN Cc1ccc([C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1C ZINC000002101203 563422687 /nfs/dbraw/zinc/42/26/87/563422687.db2.gz QWKLYUJFICQLLG-VIFPVBQESA-N 0 2 345.258 4.314 50 30 EIEALN Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Br ZINC000002821003 563452966 /nfs/dbraw/zinc/45/29/66/563452966.db2.gz QLLSTRGVYWNNIZ-LZYBPNLTSA-N 0 2 335.157 4.122 50 30 EIEALN N#C[C@H](C(=O)Cc1ccccc1)c1ncc(C(F)(F)F)cc1Cl ZINC000058174290 563938950 /nfs/dbraw/zinc/93/89/50/563938950.db2.gz WCYOXZFPKQMNFT-GFCCVEGCSA-N 0 2 338.716 4.173 50 30 EIEALN N#CC(C(=O)Cc1ccccc1)c1ncc(C(F)(F)F)cc1Cl ZINC000058174290 563938951 /nfs/dbraw/zinc/93/89/51/563938951.db2.gz WCYOXZFPKQMNFT-GFCCVEGCSA-N 0 2 338.716 4.173 50 30 EIEALN Cc1cc(C)nc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2c2ccc(C(C)C)cc2)n1 ZINC000077940869 564176874 /nfs/dbraw/zinc/17/68/74/564176874.db2.gz VONMVFLIILYWJU-GUDVDZBRSA-N 0 2 333.435 4.197 50 30 EIEALN CN(/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1[N+](=O)[O-] ZINC000004323693 210170905 /nfs/dbraw/zinc/17/09/05/210170905.db2.gz CDSVEQPNYSDJKM-CAOOACKPSA-N 0 2 340.166 4.078 50 30 EIEALN COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1O ZINC000004865579 210305385 /nfs/dbraw/zinc/30/53/85/210305385.db2.gz QLPUCCUQFOVDMA-SOFGYWHQSA-N 0 2 333.181 4.059 50 30 EIEALN CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1 ZINC000000179436 563987796 /nfs/dbraw/zinc/98/77/96/563987796.db2.gz YWFUBBCQXNCLBB-LZYBPNLTSA-N 0 2 345.405 4.383 50 30 EIEALN CC(C)c1cc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)nn1C(C)(C)C ZINC000048813719 564032313 /nfs/dbraw/zinc/03/23/13/564032313.db2.gz 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