smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000823837669 607822434 /nfs/dbraw/zinc/82/24/34/607822434.db2.gz FLYKJBRZFIBQHN-UHFFFAOYSA-N 0 0 228.215 -0.057 20 50 BBGDRN C#CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000823838881 607822265 /nfs/dbraw/zinc/82/22/65/607822265.db2.gz WEEVPDJBSUDNGR-UHFFFAOYSA-N 0 0 228.215 -0.057 20 50 BBGDRN C[C@H]1C[C@@H](NC(=O)NNC(=O)[O-])CC[N@@H+]1C ZINC000825795579 604164380 /nfs/dbraw/zinc/16/43/80/604164380.db2.gz WGKPLKNYBUKRQB-BQBZGAKWSA-N 0 0 230.268 -0.049 20 50 BBGDRN C[C@H]1C[C@H](NC(=O)NNC(=O)[O-])CC[N@@H+]1C ZINC000825795580 604164239 /nfs/dbraw/zinc/16/42/39/604164239.db2.gz WGKPLKNYBUKRQB-NKWVEPMBSA-N 0 0 230.268 -0.049 20 50 BBGDRN C[C@@H]1C[C@H](NC(=O)NNC(=O)[O-])CC[N@@H+]1C ZINC000825795581 604164470 /nfs/dbraw/zinc/16/44/70/604164470.db2.gz WGKPLKNYBUKRQB-RNFRBKRXSA-N 0 0 230.268 -0.049 20 50 BBGDRN C[C@@H]1C[C@@H](NC(=O)NNC(=O)[O-])CC[N@@H+]1C ZINC000825795582 604164360 /nfs/dbraw/zinc/16/43/60/604164360.db2.gz WGKPLKNYBUKRQB-RQJHMYQMSA-N 0 0 230.268 -0.049 20 50 BBGDRN CN(N=Cc1ccc(-c2nn[nH]n2)o1)C(N)=O ZINC000826004273 608475237 /nfs/dbraw/zinc/47/52/37/608475237.db2.gz QJLIQBWTZWQWQJ-UHFFFAOYSA-N 0 0 235.207 -0.196 20 50 BBGDRN C[C@@H]1C[N@@H+](C2CC2)C[C@H]1NC(=O)NNC(=O)[O-] ZINC000826047161 603892449 /nfs/dbraw/zinc/89/24/49/603892449.db2.gz BJLIAOCYJSNCEE-HTRCEHHLSA-N 0 0 242.279 -0.049 20 50 BBGDRN C[C@H]1C[N@@H+](C2CC2)C[C@H]1NC(=O)NNC(=O)[O-] ZINC000826047162 603892813 /nfs/dbraw/zinc/89/28/13/603892813.db2.gz BJLIAOCYJSNCEE-POYBYMJQSA-N 0 0 242.279 -0.049 20 50 BBGDRN C[C@@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)NNC(=O)[O-] ZINC000826047163 603892674 /nfs/dbraw/zinc/89/26/74/603892674.db2.gz BJLIAOCYJSNCEE-SVRRBLITSA-N 0 0 242.279 -0.049 20 50 BBGDRN C[C@H]1C[N@@H+](C2CC2)C[C@@H]1NC(=O)NNC(=O)[O-] ZINC000826047164 603892829 /nfs/dbraw/zinc/89/28/29/603892829.db2.gz BJLIAOCYJSNCEE-XPUUQOCRSA-N 0 0 242.279 -0.049 20 50 BBGDRN COCC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826147569 607335433 /nfs/dbraw/zinc/33/54/33/607335433.db2.gz BQBYXGVJTVOILN-UHFFFAOYSA-N 0 0 248.246 -0.044 20 50 BBGDRN COCC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826147922 607355163 /nfs/dbraw/zinc/35/51/63/607355163.db2.gz QSIPWIQVUFMWKM-UHFFFAOYSA-N 0 0 248.246 -0.044 20 50 BBGDRN NC(=O)NN=Cc1ccccc1-c1nn[nH]n1 ZINC000826392951 607882343 /nfs/dbraw/zinc/88/23/43/607882343.db2.gz VDQDWQRCENWLRM-UHFFFAOYSA-N 0 0 231.219 -0.131 20 50 BBGDRN O=C(CO)NN=Cc1ccccc1-c1nn[nH]n1 ZINC000826414553 609161351 /nfs/dbraw/zinc/16/13/51/609161351.db2.gz AYISESYQCVAZNN-UHFFFAOYSA-N 0 0 246.230 -0.691 20 50 BBGDRN O=C(CO)NN=Cc1ccc(-c2nn[nH]n2)cc1 ZINC000826415130 609161159 /nfs/dbraw/zinc/16/11/59/609161159.db2.gz SFXFYRNKWBNDEQ-UHFFFAOYSA-N 0 0 246.230 -0.691 20 50 BBGDRN O=C(CO)NN=Cc1cccc(-c2nn[nH]n2)c1 ZINC000826415153 609161499 /nfs/dbraw/zinc/16/14/99/609161499.db2.gz UAWRQEVVHPWTDA-UHFFFAOYSA-N 0 0 246.230 -0.691 20 50 BBGDRN CC[N@H+]1C[C@H](NC(=O)NNC(=O)[O-])[C@@H](C)C1 ZINC000827198841 603576070 /nfs/dbraw/zinc/57/60/70/603576070.db2.gz LDSNHULTWFTTRM-BQBZGAKWSA-N 0 0 230.268 -0.192 20 50 BBGDRN CC[N@@H+]1C[C@H](C)[C@H](NC(=O)NNC(=O)[O-])C1 ZINC000827198844 603576323 /nfs/dbraw/zinc/57/63/23/603576323.db2.gz LDSNHULTWFTTRM-NKWVEPMBSA-N 0 0 230.268 -0.192 20 50 BBGDRN CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)NNC(=O)[O-])C1 ZINC000827198846 603576342 /nfs/dbraw/zinc/57/63/42/603576342.db2.gz LDSNHULTWFTTRM-RNFRBKRXSA-N 0 0 230.268 -0.192 20 50 BBGDRN CC[N@@H+]1C[C@@H](C)[C@@H](NC(=O)NNC(=O)[O-])C1 ZINC000827198847 603576241 /nfs/dbraw/zinc/57/62/41/603576241.db2.gz LDSNHULTWFTTRM-RQJHMYQMSA-N 0 0 230.268 -0.192 20 50 BBGDRN C[NH+](C)C1(C(=O)NNC(=O)[O-])CCC1 ZINC000828001534 604278147 /nfs/dbraw/zinc/27/81/47/604278147.db2.gz SBWXUUWJOGGBPX-UHFFFAOYSA-N 0 0 201.226 -0.231 20 50 BBGDRN C[NH+]1CCC(C(=O)NNC(=O)[O-])CC1 ZINC000828460680 603628481 /nfs/dbraw/zinc/62/84/81/603628481.db2.gz XLKHOWOTCYLQJT-UHFFFAOYSA-N 0 0 201.226 -0.373 20 50 BBGDRN COCCC[N@H+](C)CCNC(=O)NNC(=O)[O-] ZINC000828950608 604165165 /nfs/dbraw/zinc/16/51/65/604165165.db2.gz NBHPJGPHLXKGNH-UHFFFAOYSA-N 0 0 248.283 -0.564 20 50 BBGDRN CC(C)(NC(=O)[O-])C(=O)NNc1cc[nH+]cc1 ZINC000833461019 605765959 /nfs/dbraw/zinc/76/59/59/605765959.db2.gz JSURTVAIDSWGGR-UHFFFAOYSA-N 0 0 238.247 -0.007 20 50 BBGDRN C[C@@H]1CC(=NNC(=O)NCC(=O)[O-])CC[N@@H+]1C ZINC000833586288 605587930 /nfs/dbraw/zinc/58/79/30/605587930.db2.gz DYUFAWVCBPCMMQ-SSDOTTSWSA-N 0 0 242.279 -0.160 20 50 BBGDRN C[C@H]1CC(=NNC(=O)NCC(=O)[O-])CC[N@@H+]1C ZINC000833586293 605588075 /nfs/dbraw/zinc/58/80/75/605588075.db2.gz DYUFAWVCBPCMMQ-ZETCQYMHSA-N 0 0 242.279 -0.160 20 50 BBGDRN C[C@H]1CN(C)CC1=NNC(=O)NCC(=O)[O-] ZINC000833627774 605588144 /nfs/dbraw/zinc/58/81/44/605588144.db2.gz ULNJPQGJXQKNSQ-LURJTMIESA-N 0 0 228.252 -0.692 20 50 BBGDRN C[C@@H]1CN(C)CC1=NNC(=O)NCC(=O)[O-] ZINC000833627775 605588286 /nfs/dbraw/zinc/58/82/86/605588286.db2.gz ULNJPQGJXQKNSQ-ZCFIWIBFSA-N 0 0 228.252 -0.692 20 50 BBGDRN CN(CC(=O)NNc1cc[nH+]cc1)C(=O)[O-] ZINC000833692846 605727486 /nfs/dbraw/zinc/72/74/86/605727486.db2.gz YLTHARGLFVCEBG-UHFFFAOYSA-N 0 0 224.220 -0.444 20 50 BBGDRN O=C([O-])NCC(=O)NNc1cc[nH+]cc1 ZINC000833777212 605814100 /nfs/dbraw/zinc/81/41/00/605814100.db2.gz HVPPWWFAQGJJBX-UHFFFAOYSA-N 0 0 210.193 -0.786 20 50 BBGDRN C[C@@H](NC(=O)[O-])C(=O)NNc1cc[nH+]cc1 ZINC000833894795 605814153 /nfs/dbraw/zinc/81/41/53/605814153.db2.gz HLMCDFFWGDNEFE-ZCFIWIBFSA-N 0 0 224.220 -0.397 20 50 BBGDRN O=C([O-])NC1(C(=O)NNc2cc[nH+]cc2)CC1 ZINC000834154330 605815523 /nfs/dbraw/zinc/81/55/23/605815523.db2.gz PZVOHJODPWZHSX-UHFFFAOYSA-N 0 0 236.231 -0.253 20 50 BBGDRN O=C([O-])NCCC(=O)NNc1cc[nH+]cc1 ZINC000834229193 605815371 /nfs/dbraw/zinc/81/53/71/605815371.db2.gz ZUAZDFROEUJKAV-UHFFFAOYSA-N 0 0 224.220 -0.396 20 50 BBGDRN O=C([O-])NCCCC(=O)NNc1cc[nH+]cc1 ZINC000834232316 605815672 /nfs/dbraw/zinc/81/56/72/605815672.db2.gz RFCBBRGUDKQUHZ-UHFFFAOYSA-N 0 0 238.247 -0.006 20 50 BBGDRN