smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[NH2+]CCN1S(=O)(=O)c1ncccc1[N+](=O)[O-] ZINC000095069619 351767664 /nfs/dbraw/zinc/76/76/64/351767664.db2.gz CSIWLYFUHUVFNU-MRVPVSSYSA-N 1 1 286.313 -0.028 10 5 CBBEMO O=[N+]([O-])c1cnn(CC[N@@H+]2C[C@H](O)C[C@@H]2CO)c1 ZINC000185151934 352116101 /nfs/dbraw/zinc/11/61/01/352116101.db2.gz HYFHKAKOLMQRPL-PSASIEDQSA-N 1 1 256.262 -0.781 10 5 CBBEMO C[N@H+]1CCO[C@H]2CN(c3ncc([N+](=O)[O-])c(N)n3)C[C@@H]21 ZINC000153119451 372806311 /nfs/dbraw/zinc/80/63/11/372806311.db2.gz VKJKPRQQRPGCPW-IUCAKERBSA-N 1 1 280.288 -0.514 10 5 CBBEMO NC(=O)C[C@H]([NH3+])C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000037668521 656003233 /nfs/dbraw/zinc/00/32/33/656003233.db2.gz UNLORTLPVCWUDO-VIFPVBQESA-N 1 1 266.257 -0.586 10 5 CBBEMO C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@H]([NH3+])[C@@H]3SC2)CCCC1 ZINC000038316471 717126185 /nfs/dbraw/zinc/12/61/85/717126185.db2.gz IIVPIDBZUUAWTF-CABZTGNLSA-O 1 1 298.388 -0.192 10 5 CBBEMO NC(=O)C[C@H]([NH3+])C(=O)NCc1cccc([N+](=O)[O-])c1 ZINC000039001124 174160989 /nfs/dbraw/zinc/16/09/89/174160989.db2.gz PATXTFRVMLXGAS-VIFPVBQESA-N 1 1 266.257 -0.586 10 5 CBBEMO NC(=O)C[C@@H]([NH3+])C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000037668520 656003034 /nfs/dbraw/zinc/00/30/34/656003034.db2.gz UNLORTLPVCWUDO-SECBINFHSA-N 1 1 266.257 -0.586 10 5 CBBEMO C[C@H](NC(=O)[C@H]([NH3+])CC(N)=O)c1cccc([N+](=O)[O-])c1 ZINC000037766570 656004171 /nfs/dbraw/zinc/00/41/71/656004171.db2.gz HNFAMWLENGGYGE-OIBJUYFYSA-N 1 1 280.284 -0.025 10 5 CBBEMO C[C@H]1C[NH2+]CCN1S(=O)(=O)c1ncccc1[N+](=O)[O-] ZINC000095069620 372775398 /nfs/dbraw/zinc/77/53/98/372775398.db2.gz CSIWLYFUHUVFNU-QMMMGPOBSA-N 1 1 286.313 -0.028 10 5 CBBEMO NS(=O)(=O)CC[NH2+]Cc1ccccc1[N+](=O)[O-] ZINC000036745006 172672405 /nfs/dbraw/zinc/67/24/05/172672405.db2.gz AGXWZNIIYHWOQB-UHFFFAOYSA-N 1 1 259.287 -0.027 10 5 CBBEMO NC(=O)C[C@@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000037623399 173575499 /nfs/dbraw/zinc/57/54/99/173575499.db2.gz IKTQTWCTIOQSDI-MRVPVSSYSA-N 1 1 252.230 -0.264 10 5 CBBEMO NN=c1nc[nH]c(NCCC[NH+]2CCOCC2)c1[N+](=O)[O-] ZINC000040623145 174356030 /nfs/dbraw/zinc/35/60/30/174356030.db2.gz CLFUFGTXMWFOJD-UHFFFAOYSA-N 1 1 297.319 -0.195 10 5 CBBEMO C[N@H+]1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])c(N)n3)C[C@H]21 ZINC000301681868 277125454 /nfs/dbraw/zinc/12/54/54/277125454.db2.gz VKJKPRQQRPGCPW-RKDXNWHRSA-N 1 1 280.288 -0.514 10 5 CBBEMO C[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)c1cccc([N+](=O)[O-])c1 ZINC000037766572 656003704 /nfs/dbraw/zinc/00/37/04/656003704.db2.gz HNFAMWLENGGYGE-XVKPBYJWSA-N 1 1 280.284 -0.025 10 5 CBBEMO C[C@@H](NC(=O)[C@@H]([NH3+])CC(N)=O)c1cccc([N+](=O)[O-])c1 ZINC000037766573 656004063 /nfs/dbraw/zinc/00/40/63/656004063.db2.gz HNFAMWLENGGYGE-XCBNKYQSSA-N 1 1 280.284 -0.025 10 5 CBBEMO C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@H]([NH3+])[C@H]3SC2)CCCC1 ZINC000038316470 717126054 /nfs/dbraw/zinc/12/60/54/717126054.db2.gz IIVPIDBZUUAWTF-JOYOIKCWSA-O 1 1 298.388 -0.192 10 5 CBBEMO C[N@H+]1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])c(N)n3)C[C@@H]21 ZINC000153119571 277125249 /nfs/dbraw/zinc/12/52/49/277125249.db2.gz VKJKPRQQRPGCPW-DTWKUNHWSA-N 1 1 280.288 -0.514 10 5 CBBEMO NC(=O)C[C@@H]([NH3+])C(=O)NCc1cccc([N+](=O)[O-])c1 ZINC000052943191 526901930 /nfs/dbraw/zinc/90/19/30/526901930.db2.gz PATXTFRVMLXGAS-SECBINFHSA-N 1 1 266.257 -0.586 10 5 CBBEMO C[C@@H](NC(=O)[C@H]([NH3+])CC(N)=O)c1cccc([N+](=O)[O-])c1 ZINC000037766571 656003870 /nfs/dbraw/zinc/00/38/70/656003870.db2.gz HNFAMWLENGGYGE-GMSGAONNSA-N 1 1 280.284 -0.025 10 5 CBBEMO COc1ccc(NC(=O)[C@H]([NH3+])CC(N)=O)cc1[N+](=O)[O-] ZINC000312179500 352774128 /nfs/dbraw/zinc/77/41/28/352774128.db2.gz UODTZSGFSMQVHU-SSDOTTSWSA-N 1 1 282.256 -0.255 10 5 CBBEMO NC(=O)C[C@H]([NH3+])C(=O)NCCc1ccc([N+](=O)[O-])cc1 ZINC000040676231 283293044 /nfs/dbraw/zinc/29/30/44/283293044.db2.gz NZTPALFUAVSZBU-JTQLQIEISA-N 1 1 280.284 -0.544 10 5 CBBEMO Cc1c(CNC(=O)[C@@H]([NH3+])CC(N)=O)cccc1[N+](=O)[O-] ZINC000231856592 352277850 /nfs/dbraw/zinc/27/78/50/352277850.db2.gz STIKYPPAVMRJLL-VIFPVBQESA-N 1 1 280.284 -0.278 10 5 CBBEMO Cc1c(CNC(=O)[C@H]([NH3+])CC(N)=O)cccc1[N+](=O)[O-] ZINC000231856594 352278133 /nfs/dbraw/zinc/27/81/33/352278133.db2.gz STIKYPPAVMRJLL-SECBINFHSA-N 1 1 280.284 -0.278 10 5 CBBEMO O=[N+]([O-])c1cccnc1S(=O)(=O)N1CC[NH2+]CC1 ZINC000095091861 285167362 /nfs/dbraw/zinc/16/73/62/285167362.db2.gz CDOCBXPHGKQCNF-UHFFFAOYSA-N 1 1 272.286 -0.416 10 5 CBBEMO CN(Cc1ccccc1[N+](=O)[O-])C(=O)[C@H]([NH3+])CC(N)=O ZINC000037810263 273857950 /nfs/dbraw/zinc/85/79/50/273857950.db2.gz ZKOZFUJLDLDGIY-SECBINFHSA-N 1 1 280.284 -0.244 10 5 CBBEMO O=[N+]([O-])c1cnn(CC[N@@H+]2C[C@@H](O)C[C@@H]2CO)c1 ZINC000185151953 352116123 /nfs/dbraw/zinc/11/61/23/352116123.db2.gz HYFHKAKOLMQRPL-SCZZXKLOSA-N 1 1 256.262 -0.781 10 5 CBBEMO NC(=O)C[C@@H]([NH3+])C(=O)NCCc1ccc([N+](=O)[O-])cc1 ZINC000040676230 283290241 /nfs/dbraw/zinc/29/02/41/283290241.db2.gz NZTPALFUAVSZBU-SNVBAGLBSA-N 1 1 280.284 -0.544 10 5 CBBEMO C[C@H]1CN(S(=O)(=O)c2ncccc2[N+](=O)[O-])CC[NH2+]1 ZINC000095069530 351766172 /nfs/dbraw/zinc/76/61/72/351766172.db2.gz SPUJWFNCIFXYGK-QMMMGPOBSA-N 1 1 286.313 -0.028 10 5 CBBEMO COc1ccc(NC(=O)[C@@H]([NH3+])CC(N)=O)cc1[N+](=O)[O-] ZINC000312179501 352774210 /nfs/dbraw/zinc/77/42/10/352774210.db2.gz UODTZSGFSMQVHU-ZETCQYMHSA-N 1 1 282.256 -0.255 10 5 CBBEMO CN(Cc1ccccc1[N+](=O)[O-])C(=O)[C@@H]([NH3+])CC(N)=O ZINC000037810264 276995720 /nfs/dbraw/zinc/99/57/20/276995720.db2.gz ZKOZFUJLDLDGIY-VIFPVBQESA-N 1 1 280.284 -0.244 10 5 CBBEMO C[C@@H]1CN(S(=O)(=O)c2ncccc2[N+](=O)[O-])CC[NH2+]1 ZINC000095069529 278792044 /nfs/dbraw/zinc/79/20/44/278792044.db2.gz SPUJWFNCIFXYGK-MRVPVSSYSA-N 1 1 286.313 -0.028 10 5 CBBEMO C[N@H+]1CCO[C@H]2CN(c3ncc([N+](=O)[O-])c(N)n3)C[C@H]21 ZINC000301681866 372965212 /nfs/dbraw/zinc/96/52/12/372965212.db2.gz VKJKPRQQRPGCPW-BDAKNGLRSA-N 1 1 280.288 -0.514 10 5 CBBEMO