smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1n2ccccc2nn1CCC[N+]1([O-])CCN(c2cccc(Cl)c2)CC1 ZINC000575417617 717184279 /nfs/dbraw/zinc/18/42/79/717184279.db2.gz GZCJMFFIYXKQFW-UHFFFAOYSA-N 0 0 388.879 2.266 10 5 GEBERN Cc1noc([C@@H]2COCCN2C(=O)c2cc(Br)cc([N+](=O)[O-])c2)n1 ZINC000152807799 531571402 /nfs/dbraw/zinc/57/14/02/531571402.db2.gz BGDMLPORLYSCMM-LBPRGKRZSA-N 0 0 397.185 2.262 10 5 GEBERN CC[C@@H](O)CN1CCN(C(=O)CSc2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000182646600 532315885 /nfs/dbraw/zinc/31/58/85/532315885.db2.gz MBHBQWZZDAUWRN-CYBMUJFWSA-N 0 0 387.889 2.255 10 5 GEBERN Cc1noc([C@H]2COCCN2C(=O)c2cc([N+](=O)[O-])ccc2Br)n1 ZINC000182822013 532318360 /nfs/dbraw/zinc/31/83/60/532318360.db2.gz QNRYUATYILPHEW-GFCCVEGCSA-N 0 0 397.185 2.262 10 5 GEBERN O=[N+]([O-])c1ccccc1CS(=O)(=O)N1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000188878420 532350029 /nfs/dbraw/zinc/35/00/29/532350029.db2.gz FFUHQXPRCILTGF-GJZGRUSLSA-N 0 0 382.463 2.194 10 5 GEBERN COCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2Br)C[C@@H]1C ZINC000192352903 532403618 /nfs/dbraw/zinc/40/36/18/532403618.db2.gz PTRHOLISFMYNJY-NSHDSACASA-N 0 0 386.246 2.150 10 5 GEBERN COCc1nc2n(n1)CCC[C@@H]2Nc1ncc([N+](=O)[O-])cc1Br ZINC000268398414 532764266 /nfs/dbraw/zinc/76/42/66/532764266.db2.gz OVTAAOFCFIDJAK-JTQLQIEISA-N 0 0 383.206 2.437 10 5 GEBERN CC(C)Oc1ccccc1NC(=O)Cn1nc([N+](=O)[O-])nc1Br ZINC000004615406 204058277 /nfs/dbraw/zinc/05/82/77/204058277.db2.gz XYKGFDONOZPNNF-UHFFFAOYSA-N 0 0 384.190 2.375 10 5 GEBERN Cc1ccc([N+](=O)[O-])c(NC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)c1 ZINC000583622039 570802395 /nfs/dbraw/zinc/80/23/95/570802395.db2.gz FOEPECBEOBDRSH-HNNXBMFYSA-N 0 0 399.451 2.247 10 5 GEBERN CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCO[C@H](c2nccs2)C1 ZINC000111343999 643334873 /nfs/dbraw/zinc/33/48/73/643334873.db2.gz IOWXCHVOKSHTJG-ZDUSSCGKSA-N 0 0 383.451 2.376 10 5 GEBERN O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2CO)cc1Br ZINC000134024746 643899694 /nfs/dbraw/zinc/89/96/94/643899694.db2.gz ISPGGOVHKODUTA-BXKDBHETSA-N 0 0 393.259 2.187 10 5 GEBERN O=C(OCCn1cnc([N+](=O)[O-])n1)[C@H]1C[C@H]1c1ccc(Br)cc1 ZINC000176677989 644402913 /nfs/dbraw/zinc/40/29/13/644402913.db2.gz QTGRLHFPIFLVKE-RYUDHWBXSA-N 0 0 381.186 2.296 10 5 GEBERN O=C(OCCn1cnc([N+](=O)[O-])n1)[C@@H]1C[C@@H]1c1cccc(Br)c1 ZINC000176678214 644403133 /nfs/dbraw/zinc/40/31/33/644403133.db2.gz LOZGIXKTLQWMJS-VXGBXAGGSA-N 0 0 381.186 2.296 10 5 GEBERN O=C(OCCn1cnc([N+](=O)[O-])n1)[C@@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000176678046 644403142 /nfs/dbraw/zinc/40/31/42/644403142.db2.gz QTGRLHFPIFLVKE-VXGBXAGGSA-N 0 0 381.186 2.296 10 5 GEBERN COc1ccc(C(=O)NCc2ccc(OCC[N+](C)(C)[O-])cc2)cc1OC ZINC000575418029 717184435 /nfs/dbraw/zinc/18/44/35/717184435.db2.gz RZXDCKYMALTEDA-UHFFFAOYSA-O 0 0 375.445 2.478 10 5 GEBERN O=C(c1cc(Br)cc([N+](=O)[O-])c1)N1CCO[C@@H](Cn2cccn2)C1 ZINC000121243530 532019548 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