smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)C(=CNCCCOC)C(=O)[N-]C1=S ZINC000001879656 351307094 /nfs/dbraw/zinc/30/70/94/351307094.db2.gz LAUWFNIUIGKHKT-CMDGGOBGSA-N -1 1 283.353 -0.074 50 30 CBEAMM C/C(C[C@@]1(O)c2no[n+]([O-])c2CC/C1=N\[O-])=N\O ZINC000004596616 276830094 /nfs/dbraw/zinc/83/00/94/276830094.db2.gz DCNHCIKKNDMGCZ-YWHSMLCWSA-N -1 1 256.218 -0.488 50 30 CBEAMM C=CCN1C(=O)C(=CNN2CCOCC2)C(=O)[N-]C1=S ZINC000001252175 351302466 /nfs/dbraw/zinc/30/24/66/351302466.db2.gz AGNHSVIMDAJRQO-CMDGGOBGSA-N -1 1 296.352 -0.023 50 30 CBEAMM C(=[NH+][N-]c1nn[nH]n1)c1ccc(C=[NH+][N-]c2nnn[n-]2)cc1 ZINC000030761528 544417934 /nfs/dbraw/zinc/41/79/34/544417934.db2.gz GBOVPZMAZCSYKZ-JTAXDKCCSA-N -1 1 298.274 -0.395 50 30 CBEAMM NC(=O)C(N=Nc1ccc(C(=O)[O-])cc1)C(N)=O ZINC000004477568 351319186 /nfs/dbraw/zinc/31/91/86/351319186.db2.gz TXLNWEYTGCOSGT-UHFFFAOYSA-N -1 1 250.214 -0.877 50 30 CBEAMM COC(=O)c1ccccc1NN=C1C(=O)[N-]NC1=O ZINC000004675688 351321197 /nfs/dbraw/zinc/32/11/97/351321197.db2.gz OCOZCUNVNALEEU-UHFFFAOYSA-N -1 1 262.225 -0.598 50 30 CBEAMM O=C(/C=N/[O-])NCCCNC(=O)c1cccnc1 ZINC000007871654 170305598 /nfs/dbraw/zinc/30/55/98/170305598.db2.gz OXRJJAGGANEJKB-OVCLIPMQSA-N -1 1 250.258 -0.222 50 30 CBEAMM COc1nc(/C(N)=N\[O-])nc(N2CCCCC2)n1 ZINC000013123682 351334802 /nfs/dbraw/zinc/33/48/02/351334802.db2.gz NGYYAZPHRXDUDE-UHFFFAOYSA-N -1 1 252.278 -0.035 50 30 CBEAMM NC(=O)C(=NNc1ccccc1C(=O)[O-])C(N)=O ZINC000004477569 351319330 /nfs/dbraw/zinc/31/93/30/351319330.db2.gz RNPSZDHYEXUIOT-UHFFFAOYSA-N -1 1 250.214 -0.877 50 30 CBEAMM COC(=O)C1=C(O)C(=CNCC(=O)[O-])C(=O)CC1(C)C ZINC000013283213 351336050 /nfs/dbraw/zinc/33/60/50/351336050.db2.gz IVULFQXCSVDUQF-BREXMAIKSA-N -1 1 283.280 -0.098 50 30 CBEAMM COc1ccccc1Nc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1 ZINC000005796352 170141189 /nfs/dbraw/zinc/14/11/89/170141189.db2.gz PCZPGCXJPUYETB-UHFFFAOYSA-N -1 1 278.224 -0.235 50 30 CBEAMM N=C(NC(N)=NC(=O)C=CC(=O)[O-])Nc1ccccc1O ZINC000030713770 351375938 /nfs/dbraw/zinc/37/59/38/351375938.db2.gz ZKOQIFZMGRCMPV-WAYWQWQTSA-N -1 1 291.267 -0.189 50 30 CBEAMM C=CCC1(CN2CCCC2=O)C(=O)[N-]C(=O)NC1=O ZINC000008767652 170354829 /nfs/dbraw/zinc/35/48/29/170354829.db2.gz HYWOEBRVSPTNIO-UHFFFAOYSA-N -1 1 265.269 -0.463 50 30 CBEAMM C=CCNC(=O)CN1CCN(CCC(=O)[O-])CC1 ZINC000035125643 171995863 /nfs/dbraw/zinc/99/58/63/171995863.db2.gz LCCZBRCOZOZYIE-UHFFFAOYSA-N -1 1 255.318 -0.619 50 30 CBEAMM O=C1OC(Cc2ccccn2)=C([O-])C1=C1NCCCN1 ZINC000101000142 280312491 /nfs/dbraw/zinc/31/24/91/280312491.db2.gz ZUFQHHCJQGKRMS-SNVBAGLBSA-N -1 1 273.292 -0.087 50 30 CBEAMM CN(CCC#N)C(=O)CNC(=O)c1ncccc1[O-] ZINC000089340312 351729403 /nfs/dbraw/zinc/72/94/03/351729403.db2.gz BJZIAXBXNUVUKZ-UHFFFAOYSA-N -1 1 262.269 -0.111 50 30 CBEAMM CCOC(=O)C(C#N)=N[N-]c1[nH]cnc1C(=O)NC ZINC000001414505 351302166 /nfs/dbraw/zinc/30/21/66/351302166.db2.gz ZPDZKFPZJPSUCU-GIDUJCDVSA-N -1 1 264.245 -0.376 50 30 CBEAMM CCOC(=O)c1[n-]cnc1N=NC1C(N)=NN(C)C1=O ZINC000101389846 351782389 /nfs/dbraw/zinc/78/23/89/351782389.db2.gz NTZBEJVYLLEHLY-LHHJGKSTSA-N -1 1 279.260 -0.902 50 30 CBEAMM C=CCN1C(=O)C(=CNN2CCOCC2)C(=O)[N-]C1=S ZINC000020023354 351352922 /nfs/dbraw/zinc/35/29/22/351352922.db2.gz AGNHSVIMDAJRQO-HJWRWDBZSA-N -1 1 296.352 -0.023 50 30 CBEAMM CCOC(=O)c1[n-]cnc1N=NC1C(N)=NN(C)C1=O ZINC000252622371 352378708 /nfs/dbraw/zinc/37/87/08/352378708.db2.gz NTZBEJVYLLEHLY-UHFFFAOYSA-N -1 1 279.260 -0.902 50 30 CBEAMM COC(=O)C1=C(O)C(=CNCC(=O)[O-])C(=O)CC1(C)C ZINC000020112767 291301563 /nfs/dbraw/zinc/30/15/63/291301563.db2.gz IVULFQXCSVDUQF-STUBTGCMSA-N -1 1 283.280 -0.098 50 30 CBEAMM O=C(/C=N/[O-])NCCCNC(=O)c1ccccn1 ZINC000007871656 170305741 /nfs/dbraw/zinc/30/57/41/170305741.db2.gz LTLDDFAATRYZQA-OVCLIPMQSA-N -1 1 250.258 -0.222 50 30 CBEAMM C/C(C[C@]1(O)c2no[n+]([O-])c2CC/C1=N\[O-])=N\O ZINC000004596615 276830050 /nfs/dbraw/zinc/83/00/50/276830050.db2.gz DCNHCIKKNDMGCZ-QKUGJZLMSA-N -1 1 256.218 -0.488 50 30 CBEAMM C/C(=N\[O-])C(=O)NCCNC(=O)c1ccncc1 ZINC000102506158 351785177 /nfs/dbraw/zinc/78/51/77/351785177.db2.gz IVSSFQACNBNLJJ-OVCLIPMQSA-N -1 1 250.258 -0.222 50 30 CBEAMM O=C1OC(Cc2ccccn2)=C([O-])C1=C1NCCCN1 ZINC000101000144 280311027 /nfs/dbraw/zinc/31/10/27/280311027.db2.gz ZUFQHHCJQGKRMS-JTQLQIEISA-N -1 1 273.292 -0.087 50 30 CBEAMM