smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NCc1cccs1)c1ccccc1[N+](=O)[O-] ZINC000020526215 171239227 /nfs/dbraw/zinc/23/92/27/171239227.db2.gz NZFFRVDFNHVNAT-JTQLQIEISA-N 0 1 262.334 3.507 10 5 CHBEMN C[C@H](N[C@@H]1CCOc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000172914941 261154835 /nfs/dbraw/zinc/15/48/35/261154835.db2.gz QGHZKAKEDHNLLR-BLLLJJGKSA-N 0 1 298.342 3.769 10 5 CHBEMN C[C@@H](NCc1cccc([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000020148037 171035344 /nfs/dbraw/zinc/03/53/44/171035344.db2.gz QMUVDJSYNRXBNP-LLVKDONJSA-N 0 1 274.295 3.585 10 5 CHBEMN O=[N+]([O-])c1ccc(Cl)nc1Nc1c(F)cccc1F ZINC000037331609 173132706 /nfs/dbraw/zinc/13/27/06/173132706.db2.gz ZAEXILDHLOKPPP-UHFFFAOYSA-N 0 1 285.637 3.665 10 5 CHBEMN CCN[C@@H](c1ccc([N+](=O)[O-])o1)c1ccc(CC)s1 ZINC000035537233 172243438 /nfs/dbraw/zinc/24/34/38/172243438.db2.gz FYCMVOMNPSHRLJ-ZDUSSCGKSA-N 0 1 280.349 3.511 10 5 CHBEMN CCCN[C@@H](c1ccc([N+](=O)[O-])o1)c1ccc(C)s1 ZINC000035573008 172269076 /nfs/dbraw/zinc/26/90/76/172269076.db2.gz IBSKRLRAZVKSIB-ZDUSSCGKSA-N 0 1 280.349 3.647 10 5 CHBEMN C[C@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1ccsc1 ZINC000102675843 1120230854 /nfs/dbraw/zinc/23/08/54/1120230854.db2.gz IHUREGSNWLPQSN-LLVKDONJSA-N 0 1 276.361 3.849 10 5 CHBEMN CCCN[C@H](c1ccc([N+](=O)[O-])o1)c1ccc(C)s1 ZINC000035573009 172269058 /nfs/dbraw/zinc/26/90/58/172269058.db2.gz IBSKRLRAZVKSIB-CYBMUJFWSA-N 0 1 280.349 3.647 10 5 CHBEMN CC[C@H](N[C@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000035738527 172391488 /nfs/dbraw/zinc/39/14/88/172391488.db2.gz UOCVWPNLMZKYQP-RISCZKNCSA-N 0 1 274.320 3.990 10 5 CHBEMN O=[N+]([O-])c1cc(CN(C2CC2)C2CCCC2)cs1 ZINC000103466185 1120252919 /nfs/dbraw/zinc/25/29/19/1120252919.db2.gz STQPMBJDSZOERQ-UHFFFAOYSA-N 0 1 266.366 3.563 10 5 CHBEMN C[C@@H](N[C@@H]1CCOc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000172914946 261154736 /nfs/dbraw/zinc/15/47/36/261154736.db2.gz QGHZKAKEDHNLLR-MLGOLLRUSA-N 0 1 298.342 3.769 10 5 CHBEMN Cc1cccc2c1OCC[C@@H]2NCc1cccc([N+](=O)[O-])c1 ZINC000188950038 329375708 /nfs/dbraw/zinc/37/57/08/329375708.db2.gz CCKFBPPWTKBUQK-INIZCTEOSA-N 0 1 298.342 3.517 10 5 CHBEMN CC(C)[C@@H](NCc1ccc([N+](=O)[O-])o1)c1cccs1 ZINC000037302444 173108414 /nfs/dbraw/zinc/10/84/14/173108414.db2.gz FJNHZBIPDMMSKM-CYBMUJFWSA-N 0 1 280.349 3.736 10 5 CHBEMN Cc1c(CN2CCC[C@@H]2c2ccco2)cccc1[N+](=O)[O-] ZINC000116296264 267137426 /nfs/dbraw/zinc/13/74/26/267137426.db2.gz BPSGLAMRNJMKLI-OAHLLOKOSA-N 0 1 286.331 3.833 10 5 CHBEMN C[C@@H](NCc1cc(F)ccc1[N+](=O)[O-])c1cccs1 ZINC000035737041 172390313 /nfs/dbraw/zinc/39/03/13/172390313.db2.gz DHHGKFHDRBJWOE-SECBINFHSA-N 0 1 280.324 3.646 10 5 CHBEMN Cc1cccc2c1OCC[C@@H]2NCc1ccc([N+](=O)[O-])cc1 ZINC000188948098 329375935 /nfs/dbraw/zinc/37/59/35/329375935.db2.gz MISZIVPMCZESNI-INIZCTEOSA-N 0 1 298.342 3.517 10 5 CHBEMN Cc1cccc([C@@H](C)NCc2csc([N+](=O)[O-])c2)c1 ZINC000160141049 327596160 /nfs/dbraw/zinc/59/61/60/327596160.db2.gz MEAWEMXCUXSDHX-LLVKDONJSA-N 0 1 276.361 3.816 10 5 CHBEMN C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1ccsc1 ZINC000102675840 1120231125 /nfs/dbraw/zinc/23/11/25/1120231125.db2.gz IHUREGSNWLPQSN-NSHDSACASA-N 0 1 276.361 3.849 10 5 CHBEMN CC[C@@H](N[C@@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000035738526 172391598 /nfs/dbraw/zinc/39/15/98/172391598.db2.gz UOCVWPNLMZKYQP-SMDDNHRTSA-N 0 1 274.320 3.990 10 5 CHBEMN C[C@@H](N[C@H]1CCOc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000172914956 261154930 /nfs/dbraw/zinc/15/49/30/261154930.db2.gz QGHZKAKEDHNLLR-WBMJQRKESA-N 0 1 298.342 3.769 10 5 CHBEMN Cc1ccc([C@H](C)NCc2ccc([N+](=O)[O-])cc2)cc1F ZINC000094837436 265263472 /nfs/dbraw/zinc/26/34/72/265263472.db2.gz XVLCFPVTLXBHKM-LBPRGKRZSA-N 0 1 288.322 3.893 10 5 CHBEMN C[C@@H](N[C@H]1CCOc2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000192793721 525689243 /nfs/dbraw/zinc/68/92/43/525689243.db2.gz QQVVHTDSBQHEMB-WBMJQRKESA-N 0 1 298.342 3.769 10 5 CHBEMN COc1ccc(-c2cc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1 ZINC000095643028 185017531 /nfs/dbraw/zinc/01/75/31/185017531.db2.gz CIVZUTAUOXFTCX-UHFFFAOYSA-N 0 1 295.298 3.661 10 5 CHBEMN Cc1ccc([C@H](C)NCc2cccc([N+](=O)[O-])c2)cc1F ZINC000094837896 265263186 /nfs/dbraw/zinc/26/31/86/265263186.db2.gz AILCPMRAZIKFHO-LBPRGKRZSA-N 0 1 288.322 3.893 10 5 CHBEMN C[C@H](NCc1cc(F)ccc1[N+](=O)[O-])c1cccs1 ZINC000035737040 172390528 /nfs/dbraw/zinc/39/05/28/172390528.db2.gz DHHGKFHDRBJWOE-VIFPVBQESA-N 0 1 280.324 3.646 10 5 CHBEMN CC[C@@H](N[C@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000035738528 172391672 /nfs/dbraw/zinc/39/16/72/172391672.db2.gz UOCVWPNLMZKYQP-BXUZGUMPSA-N 0 1 274.320 3.990 10 5 CHBEMN C[C@H](N[C@H]1CCOc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000172914951 261154645 /nfs/dbraw/zinc/15/46/45/261154645.db2.gz QGHZKAKEDHNLLR-LRDDRELGSA-N 0 1 298.342 3.769 10 5 CHBEMN C[C@@H](NCc1cccs1)c1ccccc1[N+](=O)[O-] ZINC000020526214 171239404 /nfs/dbraw/zinc/23/94/04/171239404.db2.gz NZFFRVDFNHVNAT-SNVBAGLBSA-N 0 1 262.334 3.507 10 5 CHBEMN C[C@H](NCc1cccc([N+](=O)[O-])c1)c1cccc(F)c1 ZINC000020148038 171035594 /nfs/dbraw/zinc/03/55/94/171035594.db2.gz QMUVDJSYNRXBNP-NSHDSACASA-N 0 1 274.295 3.585 10 5 CHBEMN CCN[C@H](c1ccc([N+](=O)[O-])o1)c1ccc(CC)s1 ZINC000035537230 172243449 /nfs/dbraw/zinc/24/34/49/172243449.db2.gz FYCMVOMNPSHRLJ-CYBMUJFWSA-N 0 1 280.349 3.511 10 5 CHBEMN CC(C)[C@H](NCc1ccc([N+](=O)[O-])o1)c1cccs1 ZINC000037302442 173107956 /nfs/dbraw/zinc/10/79/56/173107956.db2.gz FJNHZBIPDMMSKM-ZDUSSCGKSA-N 0 1 280.349 3.736 10 5 CHBEMN Cc1c(CN2CCC[C@H]2c2ccco2)cccc1[N+](=O)[O-] ZINC000116296267 267137174 /nfs/dbraw/zinc/13/71/74/267137174.db2.gz BPSGLAMRNJMKLI-HNNXBMFYSA-N 0 1 286.331 3.833 10 5 CHBEMN CC[C@H](N[C@@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000035738525 172391714 /nfs/dbraw/zinc/39/17/14/172391714.db2.gz UOCVWPNLMZKYQP-FZMZJTMJSA-N 0 1 274.320 3.990 10 5 CHBEMN CC[C@H](NCc1csc([N+](=O)[O-])c1)c1cccs1 ZINC000049529616 522666851 /nfs/dbraw/zinc/66/68/51/522666851.db2.gz HXBZLNUJGKLBLX-JTQLQIEISA-N 0 1 282.390 3.959 10 5 CHBEMN Cc1[nH]nc2cccc(Oc3ccc([N+](=O)[O-])cc3F)c12 ZINC000137127767 187893480 /nfs/dbraw/zinc/89/34/80/187893480.db2.gz JZBOYDLIYFXBGK-UHFFFAOYSA-N 0 1 287.250 3.711 10 5 CHBEMN