smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](N[C@@H](C)c1nc(C)cc(=O)[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000192762857 432411615 /nfs/dbraw/zinc/41/16/15/432411615.db2.gz MIEFSYOYHFZIBM-SMDDNHRTSA-N -1 3 316.361 3.201 10 5 DGBEHM O=C([O-])CCN(Cc1ccccc1)Cc1cccc([N+](=O)[O-])c1 ZINC000692446214 976482936 /nfs/dbraw/zinc/48/29/36/976482936.db2.gz RPXOGFJWMLCOQS-UHFFFAOYSA-N -1 3 314.341 3.072 10 5 DGBEHM Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCCc2cccc([O-])c21 ZINC000170873074 432085846 /nfs/dbraw/zinc/08/58/46/432085846.db2.gz UIHXWGOSGCJAHI-UHFFFAOYSA-N -1 3 312.325 3.202 10 5 DGBEHM O=[N+]([O-])c1c(Cl)ncnc1[N-]c1cccc2ncccc12 ZINC000040571463 183104319 /nfs/dbraw/zinc/10/43/19/183104319.db2.gz LXAQWCBRFOBLNL-UHFFFAOYSA-N -1 3 301.693 3.330 10 5 DGBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1NC1CCCCC1 ZINC000040598054 183107150 /nfs/dbraw/zinc/10/71/50/183107150.db2.gz QJBGKIVNNZSDSQ-UHFFFAOYSA-N -1 3 314.349 3.268 10 5 DGBEHM O=C([N-]c1ccon1)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1 ZINC000057989296 184064903 /nfs/dbraw/zinc/06/49/03/184064903.db2.gz NHNQGLYFFBGHDP-UHFFFAOYSA-N -1 3 302.073 3.142 10 5 DGBEHM CCc1noc(C)c1[N-]C(=O)c1ccc(SC)c([N+](=O)[O-])c1 ZINC000120972407 195274746 /nfs/dbraw/zinc/27/47/46/195274746.db2.gz VIXFQWSAOOHXBE-UHFFFAOYSA-N -1 3 321.358 3.428 10 5 DGBEHM CC[C@@H](NC(=O)c1cccc([O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000182563803 432204301 /nfs/dbraw/zinc/20/43/01/432204301.db2.gz SPGABJMMHJWQBR-OAHLLOKOSA-N -1 3 300.314 3.182 10 5 DGBEHM CCn1nc(C)c([N+](=O)[O-])c1[N-]c1cc(C)n([C@H](C)C2CC2)n1 ZINC000619489889 430596570 /nfs/dbraw/zinc/59/65/70/430596570.db2.gz YBQBADRJUFMRQU-LLVKDONJSA-N -1 3 318.381 3.339 10 5 DGBEHM CSc1ccccc1[N-]C(=O)c1cc([N+](=O)[O-])cnc1C ZINC000195524151 432626863 /nfs/dbraw/zinc/62/68/63/432626863.db2.gz BNYZWQAJKGHZOF-UHFFFAOYSA-N -1 3 303.343 3.272 10 5 DGBEHM CNc1ncnc([N-]c2cc(Cl)ccc2Cl)c1[N+](=O)[O-] ZINC000040595722 183106920 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ZINC000178158497 655715963 /nfs/dbraw/zinc/71/59/63/655715963.db2.gz VDQDALCEMYCJJR-ZDUSSCGKSA-N -1 3 314.341 3.255 10 5 DGBEHM CCc1noc(C)c1[N-]C(=O)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000162517801 656157927 /nfs/dbraw/zinc/15/79/27/656157927.db2.gz QYMOCAUOKXPQFT-UHFFFAOYSA-N -1 3 309.709 3.359 10 5 DGBEHM O=[N+]([O-])c1ccc([N-]S(=O)(=O)/C=C\c2ccc(F)cc2)cc1 ZINC000588421885 1082214675 /nfs/dbraw/zinc/21/46/75/1082214675.db2.gz QLYDFWDYVMEYFR-KTKRTIGZSA-N -1 3 322.317 3.147 10 5 DGBEHM O=[N+]([O-])c1c([N-]c2ccncc2)ncnc1OC1CCCCC1 ZINC000040586495 183105687 /nfs/dbraw/zinc/10/56/87/183105687.db2.gz ASDYDGSFBXVFIC-UHFFFAOYSA-N -1 3 315.333 3.235 10 5 DGBEHM O=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)[n-]c(=S)n2)cc1 ZINC000062202992 285104257 /nfs/dbraw/zinc/10/42/57/285104257.db2.gz YBUSTIFYJKDXFB-UHFFFAOYSA-N -1 3 301.249 3.359 10 5 DGBEHM O=[N+]([O-])c1ccc(F)c([N-]S(=O)(=O)/C=C/c2ccccc2)c1 ZINC000192726863 662109931 /nfs/dbraw/zinc/10/99/31/662109931.db2.gz LOFSGHIKTFEMDO-CMDGGOBGSA-N -1 3 322.317 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