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@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C1 ZINC000262162998 178685987 /nfs/dbraw/zinc/68/59/87/178685987.db2.gz PISJPNVNQCMKBP-OCCSQVGLSA-N -1 0 360.326 1.095 10 5 FDBERM C[C@H](CN(C(=O)c1cc2nsnc2c([N+](=O)[O-])c1)C1CC1)C(=O)[O-] ZINC000262864467 178817197 /nfs/dbraw/zinc/81/71/97/178817197.db2.gz DUBGDLMGOXDWQJ-SSDOTTSWSA-N -1 0 350.356 1.925 10 5 FDBERM CC(=O)N(CC(=O)[O-])[C@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000262876933 178819100 /nfs/dbraw/zinc/81/91/00/178819100.db2.gz DSRIXDCDXDWUER-NSHDSACASA-N -1 0 369.399 1.584 10 5 FDBERM N[C@@]1(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C=CC=C[C@@H]1C(=O)[O-] ZINC000044710051 205110194 /nfs/dbraw/zinc/11/01/94/205110194.db2.gz KKOKXFAHORZLTK-NOZJJQNGSA-N -1 0 358.759 1.504 10 5 FDBERM Cc1ccc(N2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3[O-])CC2)nn1 ZINC000157894821 524360998 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GIAPBBJLSGMNHW-JGVFFNPUSA-N -1 0 355.372 1.011 10 5 FDBERM NC(=O)c1ccc(SCC(=O)N[C@@H]2CCC[C@@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000262787777 672849828 /nfs/dbraw/zinc/84/98/28/672849828.db2.gz BOGNCKDCLJTCFZ-VHSXEESVSA-N -1 0 367.383 1.155 10 5 FDBERM Cc1ccc(S(=O)(=O)NN=c2[n-]cnc(N(C)C)c2[N+](=O)[O-])cc1 ZINC000040608535 220912669 /nfs/dbraw/zinc/91/26/69/220912669.db2.gz DVBHTGCMOVKUSO-UHFFFAOYSA-N -1 0 352.376 1.065 10 5 FDBERM CN(C(=O)c1cccc([N+](=O)[O-])c1[O-])[C@@H]1CCCN(c2cccnn2)C1 ZINC000152485439 173434319 /nfs/dbraw/zinc/43/43/19/173434319.db2.gz INFACNLNQXHBOE-GFCCVEGCSA-N -1 0 357.370 1.831 10 5 FDBERM Cc1cc([N+](=O)[O-])c(S(=O)(=O)N[C@@H]2CCCn3ncnc32)cc1C ZINC000176748576 174086783 /nfs/dbraw/zinc/08/67/83/174086783.db2.gz XDCVQMZNALHJMT-LLVKDONJSA-N -1 0 351.388 1.617 10 5 FDBERM COC(=O)CC1C(=O)N=C(SCc2ccc([N+](=O)[O-])cc2)N=C1[O-] ZINC000091351917 524694384 /nfs/dbraw/zinc/69/43/84/524694384.db2.gz KESZNPMFDDHSTA-UHFFFAOYSA-N -1 0 351.340 1.392 10 5 FDBERM COC[C@]1(C(=O)[O-])CCCN(C(=O)COc2ccccc2[N+](=O)[O-])C1 ZINC000262939384 536943165 /nfs/dbraw/zinc/94/31/65/536943165.db2.gz PSYCDQZVVSCNTH-INIZCTEOSA-N -1 0 352.343 1.313 10 5 FDBERM COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000096803864 671525511 /nfs/dbraw/zinc/52/55/11/671525511.db2.gz GFJWIPGRJIVHFX-KLDHPSGWSA-N -1 0 352.324 1.898 10 5 FDBERM CCC[C@@H](NC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000262136793 672733332 /nfs/dbraw/zinc/73/33/32/672733332.db2.gz LJSVGHYTIBRACS-SECBINFHSA-N -1 0 357.750 1.348 10 5 FDBERM CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C1 ZINC000262162997 178685566 /nfs/dbraw/zinc/68/55/66/178685566.db2.gz PISJPNVNQCMKBP-JSGCOSHPSA-N -1 0 360.326 1.095 10 5 FDBERM O=C(c1cccc([N+](=O)[O-])c1[O-])N1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000133233248 173258152 /nfs/dbraw/zinc/25/81/52/173258152.db2.gz KWGFHKGTCJOPCK-QGZVFWFLSA-N -1 0 371.393 1.792 10 5 FDBERM O=C([O-])CS(=O)(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000002455632 518242564 /nfs/dbraw/zinc/24/25/64/518242564.db2.gz VPSSBDXPPJGSSH-UHFFFAOYSA-N -1 0 358.206 1.380 10 5 FDBERM O=C([O-])[C@@H](CNC(=O)c1[nH]nc2ccc([N+](=O)[O-])cc21)C1CCOCC1 ZINC000262965517 536949393 /nfs/dbraw/zinc/94/93/93/536949393.db2.gz ODIWHBHDUOPFCA-LBPRGKRZSA-N -1 0 362.342 1.328 10 5 FDBERM CCc1ccc(C(=O)N2Cc3nnc(C)n3C[C@H]2C(=O)[O-])cc1[N+](=O)[O-] ZINC000263407645 537027977 /nfs/dbraw/zinc/02/79/77/537027977.db2.gz ICKGNMGESQLOFW-ZDUSSCGKSA-N -1 0 359.342 1.166 10 5 FDBERM Cc1c(Br)c(N2CCN(CC(=O)[O-])CC2)ncc1[N+](=O)[O-] ZINC000165658253 959289271 /nfs/dbraw/zinc/28/92/71/959289271.db2.gz DTTMBYDTVCURKG-UHFFFAOYSA-N -1 0 359.180 1.267 10 5 FDBERM CN(c1cccnn1)C1CCN(C(=O)c2ccc([O-])c([N+](=O)[O-])c2)CC1 ZINC000164667830 173810943 /nfs/dbraw/zinc/81/09/43/173810943.db2.gz RORDXBLUSDYKTM-UHFFFAOYSA-N -1 0 357.370 1.831 10 5 FDBERM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)N[C@H]1CCCn2ncnc21 ZINC000176748090 174086570 /nfs/dbraw/zinc/08/65/70/174086570.db2.gz FHOUAAAESSDIEP-VIFPVBQESA-N -1 0 357.779 1.653 10 5 FDBERM