smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc([N+](=O)[O-])c1O	ZINC000109058061	526067322	/nfs/dbraw/zinc/06/73/22/526067322.db2.gz	PGBFVGNAVLWLTN-IHWYPQMZSA-N	-1	1	350.243	1.589	40	5		FDBBMM
CCOC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH][n-]c2C[C@@]1(C)O	ZINC000102753944	525303439	/nfs/dbraw/zinc/30/34/39/525303439.db2.gz	KONHVAPSKTWBQT-VMUDFCTBSA-N	-1	1	361.354	1.114	40	5		FDBBMM
Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(OCC(N)=O)cc1	ZINC000223300330	537523503	/nfs/dbraw/zinc/52/35/03/537523503.db2.gz	KRGNUEIHYIHUOS-UHFFFAOYSA-N	-1	1	365.367	1.568	40	5		FDBBMM
CCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH][n-]c2C[C@@]1(C)O	ZINC000102753937	525303689	/nfs/dbraw/zinc/30/36/89/525303689.db2.gz	KONHVAPSKTWBQT-QDEZUTFSSA-N	-1	1	361.354	1.114	40	5		FDBBMM
CCOC(=O)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)c2c(=O)[nH][n-]c2C[C@@]1(C)O	ZINC000004754951	207046090	/nfs/dbraw/zinc/04/60/90/207046090.db2.gz	UDVQDRNFAAQHTD-DXCKQFNASA-N	-1	1	361.354	1.642	40	5		FDBBMM
COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc([N+](=O)[O-])c1O	ZINC000409142327	263533457	/nfs/dbraw/zinc/53/34/57/263533457.db2.gz	KTVCBAUNMVIQAH-RUDMXATFSA-N	-1	1	354.296	1.430	40	5		FDBBMM
O=C([N-]N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000025573154	519071864	/nfs/dbraw/zinc/07/18/64/519071864.db2.gz	YMEQXIDDMOCSPE-XXHBBNRNSA-N	-1	1	361.741	1.700	40	5		FDBBMM
CCOC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH][n-]c2C[C@@]1(C)O	ZINC000100642337	222249091	/nfs/dbraw/zinc/24/90/91/222249091.db2.gz	KONHVAPSKTWBQT-UMPJEAMMSA-N	-1	1	361.354	1.114	40	5		FDBBMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)ccc1OC	ZINC000013682139	211048866	/nfs/dbraw/zinc/04/88/66/211048866.db2.gz	FDHOQAIODWHKAA-UHFFFAOYSA-N	-1	1	365.367	1.764	40	5		FDBBMM
O=C(c1cccs1)C1=NO[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C([O-])=C12	ZINC000100354861	222241954	/nfs/dbraw/zinc/24/19/54/222241954.db2.gz	RZBLTGSUNCBWIN-RISCZKNCSA-N	-1	1	371.330	1.783	40	5		FDBBMM
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c1O	ZINC000409139875	570731500	/nfs/dbraw/zinc/73/15/00/570731500.db2.gz	BXRQEXIVEDVOPL-ONNFQVAWSA-N	-1	1	368.323	1.820	40	5		FDBBMM
CNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1	ZINC000223280424	537522830	/nfs/dbraw/zinc/52/28/30/537522830.db2.gz	CPGBBQAFQABAHA-UHFFFAOYSA-N	-1	1	365.367	1.520	40	5		FDBBMM
COc1cc([N+](=O)[O-])cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])c1O	ZINC000409189819	570583300	/nfs/dbraw/zinc/58/33/00/570583300.db2.gz	IXODSSLFWYXCNF-ONNFQVAWSA-N	-1	1	352.328	1.953	40	5		FDBBMM
CCCOc1ccc(S(=O)(=O)n2cc(F)c(=O)[n-]c2=O)cc1[N+](=O)[O-]	ZINC000027532763	519179817	/nfs/dbraw/zinc/17/98/17/519179817.db2.gz	RCEHOLIATAHQOL-UHFFFAOYSA-N	-1	1	373.318	1.022	40	5		FDBBMM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc([N+](=O)[O-])c1[O-]	ZINC000105240931	525479596	/nfs/dbraw/zinc/47/95/96/525479596.db2.gz	HSCBILAGRCPAAP-ONEGZZNKSA-N	-1	1	364.270	1.567	40	5		FDBBMM
O=C([N-]N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000005426888	518345222	/nfs/dbraw/zinc/34/52/22/518345222.db2.gz	YMEQXIDDMOCSPE-OZVVPTBGSA-N	-1	1	361.741	1.700	40	5		FDBBMM
CNC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000223278793	571071292	/nfs/dbraw/zinc/07/12/92/571071292.db2.gz	YRUIWNJGOORKGT-UHFFFAOYSA-N	-1	1	365.367	1.520	40	5		FDBBMM
O=C(c1cccs1)C1=NO[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C([O-])=C12	ZINC000003849152	518280408	/nfs/dbraw/zinc/28/04/08/518280408.db2.gz	RZBLTGSUNCBWIN-SMDDNHRTSA-N	-1	1	371.330	1.783	40	5		FDBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OCC(N)=O)cc1	ZINC000223299436	537523114	/nfs/dbraw/zinc/52/31/14/537523114.db2.gz	AGHKYVDCURGCAO-UHFFFAOYSA-N	-1	1	365.367	1.568	40	5		FDBBMM
NC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1	ZINC000223300260	537522956	/nfs/dbraw/zinc/52/29/56/537522956.db2.gz	KMFYYCKHEOYUHA-UHFFFAOYSA-N	-1	1	351.340	1.260	40	5		FDBBMM
CCOC(=O)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH][n-]c2C[C@@]1(C)O	ZINC000102753940	525303623	/nfs/dbraw/zinc/30/36/23/525303623.db2.gz	KONHVAPSKTWBQT-ZOMKSWQUSA-N	-1	1	361.354	1.114	40	5		FDBBMM
O=C(c1cccs1)C1=NO[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C([O-])=C12	ZINC000100354860	525213439	/nfs/dbraw/zinc/21/34/39/525213439.db2.gz	RZBLTGSUNCBWIN-FZMZJTMJSA-N	-1	1	371.330	1.783	40	5		FDBBMM
COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c1O	ZINC000409125766	570582073	/nfs/dbraw/zinc/58/20/73/570582073.db2.gz	FECBHKOTRFDONR-YCRREMRBSA-N	-1	1	354.296	1.430	40	5		FDBBMM
COC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000055547350	523824196	/nfs/dbraw/zinc/82/41/96/523824196.db2.gz	JIIIIJAHOHWAJC-UHFFFAOYSA-N	-1	1	366.351	1.947	40	5		FDBBMM
CCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH][n-]c2C[C@@]1(C)O	ZINC000100642339	209216644	/nfs/dbraw/zinc/21/66/44/209216644.db2.gz	KONHVAPSKTWBQT-AYMQEEERSA-N	-1	1	361.354	1.114	40	5		FDBBMM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc([N+](=O)[O-])c1O	ZINC000059109351	522333929	/nfs/dbraw/zinc/33/39/29/522333929.db2.gz	AORDOMOKAYRECB-ONEGZZNKSA-N	-1	1	364.270	1.567	40	5		FDBBMM
CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc([N+](=O)[O-])c1O	ZINC000409132056	570729371	/nfs/dbraw/zinc/72/93/71/570729371.db2.gz	KUIHVYZUJFHZHS-BJMVGYQFSA-N	-1	1	368.323	1.820	40	5		FDBBMM
NC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000223298586	537523053	/nfs/dbraw/zinc/52/30/53/537523053.db2.gz	MYWKOFORXCPMTD-UHFFFAOYSA-N	-1	1	351.340	1.260	40	5		FDBBMM
Cc1n[nH]c(SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)[O-])n1	ZINC000409193661	570738096	/nfs/dbraw/zinc/73/80/96/570738096.db2.gz	KLIXQNPYDARHBX-JYOAFUTRSA-N	-1	1	350.312	1.968	40	5		FDBBMM
Cc1nc(SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)[O-])n[nH]1	ZINC000409193661	570738099	/nfs/dbraw/zinc/73/80/99/570738099.db2.gz	KLIXQNPYDARHBX-JYOAFUTRSA-N	-1	1	350.312	1.968	40	5		FDBBMM
CCOC(=O)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[nH][n-]c2C[C@@]1(C)O	ZINC000100642340	222249404	/nfs/dbraw/zinc/24/94/04/222249404.db2.gz	KONHVAPSKTWBQT-SZOQZIPDSA-N	-1	1	361.354	1.114	40	5		FDBBMM
CCOC(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)c2c(=O)[nH][n-]c2C[C@@]1(C)O	ZINC000004754948	518311223	/nfs/dbraw/zinc/31/12/23/518311223.db2.gz	UDVQDRNFAAQHTD-SUYBPPKGSA-N	-1	1	361.354	1.642	40	5		FDBBMM
O=C(c1cccs1)C1=NO[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C([O-])=C12	ZINC000100354867	222241708	/nfs/dbraw/zinc/24/17/08/222241708.db2.gz	RZBLTGSUNCBWIN-BXUZGUMPSA-N	-1	1	371.330	1.783	40	5		FDBBMM
Cc1c([N-]S(=O)(=O)c2ccc(OCC(N)=O)cc2)cccc1[N+](=O)[O-]	ZINC000223299516	222772634	/nfs/dbraw/zinc/77/26/34/222772634.db2.gz	KBYALMZMZDCQBA-UHFFFAOYSA-N	-1	1	365.367	1.568	40	5		FDBBMM
C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@@H]2C1	ZINC000004623725	132823726	/nfs/dbraw/zinc/82/37/26/132823726.db2.gz	ZXGOGWPONWULQX-MWJQBAMBSA-N	-1	1	372.381	1.450	40	5		FDBBMM