smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 ZINC000004732308 552473392 /nfs/dbraw/zinc/47/33/92/552473392.db2.gz GXXBVRSISKKKBM-UHFFFAOYSA-N 0 2 509.422 4.346 10 0 KIAELN CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)[nH+]c(N(C)C)c1CC(=O)[O-] ZINC000006717478 561703117 /nfs/dbraw/zinc/70/31/17/561703117.db2.gz XEOSTBFUCNZKGS-UHFFFAOYSA-N 0 2 501.509 4.098 10 0 investigational KIAELN O=C(Nc1ccc(I)cc1)c1cc(I)cc(I)c1O ZINC000072108817 562721499 /nfs/dbraw/zinc/72/14/99/562721499.db2.gz QOUSLZBAJRLUGM-UHFFFAOYSA-N 0 2 590.924 4.458 10 0 KIAELN CC(C)(C)OC(=O)N1CC(CC(=O)[O-])([NH+]2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)C1 ZINC000098209758 554177144 /nfs/dbraw/zinc/17/71/44/554177144.db2.gz QMYAURCWORVLRX-UHFFFAOYSA-N 0 2 521.614 4.017 10 0 KIAELN COc1cc(C(=O)Cc2cc([C@H]3OC[C@H]4[C@@H]3CO[C@@H]4c3ccc(O)c(OC)c3)cc(OC)c2O)ccc1O ZINC000238750852 291840403 /nfs/dbraw/zinc/84/04/03/291840403.db2.gz NKRVXSJMQLQTTM-UGOBFYTOSA-N 0 2 522.550 4.330 10 0 KIAELN