smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000262278990	283984525	/nfs/dbraw/zinc/98/45/25/283984525.db2.gz	NSKHVSFOIXGQFC-KWQFWETISA-N	1	0	323.305	-0.324	10	5		DBBERO
O=C(NC[C@H]1C[NH2+]C[C@H]1O)c1[nH]nc2ccc([N+](=O)[O-])cc21	ZINC000262344876	374733217	/nfs/dbraw/zinc/73/32/17/374733217.db2.gz	TZSJIMSXYVCCHV-RDDDGLTNSA-N	1	0	305.294	-0.219	10	5		DBBERO
Cc1nc([N+](=O)[O-])cn1CC(=O)N1CCO[C@@H](C[NH+](C)C)C1	ZINC000116783511	382559519	/nfs/dbraw/zinc/55/95/19/382559519.db2.gz	JSPBUODAQKRFDZ-NSHDSACASA-N	1	0	311.342	-0.111	10	5		DBBERO
C[NH+](C)C[C@@H]1CN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CCO1	ZINC000246692723	382696364	/nfs/dbraw/zinc/69/63/64/382696364.db2.gz	IOACDQJSZUVNLM-CHWSQXEVSA-N	1	0	313.358	-0.585	10	5		DBBERO
O=C(NC[C@@H]1C[NH2+]C[C@H]1O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000262278982	283984373	/nfs/dbraw/zinc/98/43/73/283984373.db2.gz	NSKHVSFOIXGQFC-GZMMTYOYSA-N	1	0	323.305	-0.324	10	5		DBBERO
NS(=O)(=O)c1ccc(NC[C@H]2C[NH2+]CCO2)c([N+](=O)[O-])c1	ZINC000116883652	374920572	/nfs/dbraw/zinc/92/05/72/374920572.db2.gz	LOAIZVFBLGVYJH-MRVPVSSYSA-N	1	0	316.339	-0.358	10	5		DBBERO
C[N@@H+]1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@@H]21	ZINC000153192191	381050667	/nfs/dbraw/zinc/05/06/67/381050667.db2.gz	MTOCJMHIVBARRL-WDEREUQCSA-N	1	0	307.310	-0.392	10	5		DBBERO
C[N@@H+]1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@H]21	ZINC000301661276	382469794	/nfs/dbraw/zinc/46/97/94/382469794.db2.gz	MTOCJMHIVBARRL-GHMZBOCLSA-N	1	0	307.310	-0.392	10	5		DBBERO
Cc1nc([N+](=O)[O-])cn1CC(=O)N1CCO[C@H](C[NH+](C)C)C1	ZINC000116783509	382559818	/nfs/dbraw/zinc/55/98/18/382559818.db2.gz	JSPBUODAQKRFDZ-LLVKDONJSA-N	1	0	311.342	-0.111	10	5		DBBERO
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH2+]C[C@@H](O)C1	ZINC000141307676	671264025	/nfs/dbraw/zinc/26/40/25/671264025.db2.gz	CUCRGGQANDKXFF-SECBINFHSA-N	1	0	301.324	-0.450	10	5		DBBERO
O=C(COc1ccc([N+](=O)[O-])c(F)c1)NC[C@@H]1C[NH2+]C[C@@H]1O	ZINC000262094623	671278060	/nfs/dbraw/zinc/27/80/60/671278060.db2.gz	DHHPRZBJVGHZIN-UFBFGSQYSA-N	1	0	313.285	-0.191	10	5		DBBERO
O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1[nH]nc2ccc([N+](=O)[O-])cc21	ZINC000262344874	374733011	/nfs/dbraw/zinc/73/30/11/374733011.db2.gz	TZSJIMSXYVCCHV-HQJQHLMTSA-N	1	0	305.294	-0.219	10	5		DBBERO
O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1	ZINC000238099101	380518866	/nfs/dbraw/zinc/51/88/66/380518866.db2.gz	QTAKHIBETVIIKQ-KBPBESRZSA-N	1	0	320.349	-0.034	10	5		DBBERO
Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@@H]2CC[N@H+](C)C[C@H]21	ZINC000408040114	392691255	/nfs/dbraw/zinc/69/12/55/392691255.db2.gz	CZSSZWDQWZJGDK-GHMZBOCLSA-N	1	0	309.326	-0.127	10	5		DBBERO
CN(CC(=O)NC[C@@H]1C[NH2+]C[C@@H]1O)c1ccccc1[N+](=O)[O-]	ZINC000262129456	374976535	/nfs/dbraw/zinc/97/65/35/374976535.db2.gz	GHWDCYBCOLKJEW-GWCFXTLKSA-N	1	0	308.338	-0.273	10	5		DBBERO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCO[C@H]3C[NH2+]C[C@H]32)cc1	ZINC000366988955	377440039	/nfs/dbraw/zinc/44/00/39/377440039.db2.gz	NLVDPYSJUVRWQF-NEPJUHHUSA-N	1	0	313.335	-0.044	10	5		DBBERO
CO[C@@H]1C[NH2+]C[C@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000209457205	664134063	/nfs/dbraw/zinc/13/40/63/664134063.db2.gz	UTDYZHLLCWSVLC-PSASIEDQSA-N	1	0	301.324	-0.140	10	5		DBBERO
O=C(COc1ccc([N+](=O)[O-])c(F)c1)NC[C@H]1C[NH2+]C[C@H]1O	ZINC000262094618	671278221	/nfs/dbraw/zinc/27/82/21/671278221.db2.gz	DHHPRZBJVGHZIN-PRHODGIISA-N	1	0	313.285	-0.191	10	5		DBBERO
O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)c1[nH]nc2ccc([N+](=O)[O-])cc21	ZINC000262344870	374732790	/nfs/dbraw/zinc/73/27/90/374732790.db2.gz	TZSJIMSXYVCCHV-CPCISQLKSA-N	1	0	305.294	-0.219	10	5		DBBERO
C[NH+](C)C[C@@H]1CN(C(=O)CCn2cc([N+](=O)[O-])cn2)CCO1	ZINC000116792666	382559695	/nfs/dbraw/zinc/55/96/95/382559695.db2.gz	ZVASHCUXTQIXNO-GFCCVEGCSA-N	1	0	311.342	-0.030	10	5		DBBERO
Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@H]2CC[N@H+](C)C[C@@H]21	ZINC000408040116	392691506	/nfs/dbraw/zinc/69/15/06/392691506.db2.gz	CZSSZWDQWZJGDK-QWRGUYRKSA-N	1	0	309.326	-0.127	10	5		DBBERO
O=C(COc1ccc([N+](=O)[O-])c(F)c1)NC[C@@H]1C[NH2+]C[C@H]1O	ZINC000262094620	671278264	/nfs/dbraw/zinc/27/82/64/671278264.db2.gz	DHHPRZBJVGHZIN-QPUJVOFHSA-N	1	0	313.285	-0.191	10	5		DBBERO
NS(=O)(=O)c1ccc(N2CCO[C@H](C[NH3+])C2)c([N+](=O)[O-])c1	ZINC000165880342	374760538	/nfs/dbraw/zinc/76/05/38/374760538.db2.gz	LQXYCASJLKCAPT-MRVPVSSYSA-N	1	0	316.339	-0.594	10	5		DBBERO
C[NH+](C)C[C@H]1CN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CCO1	ZINC000246692738	382696482	/nfs/dbraw/zinc/69/64/82/382696482.db2.gz	IOACDQJSZUVNLM-OLZOCXBDSA-N	1	0	313.358	-0.585	10	5		DBBERO
Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@@H]2CC[N@H+](C)C[C@@H]21	ZINC000408040117	220921307	/nfs/dbraw/zinc/92/13/07/220921307.db2.gz	CZSSZWDQWZJGDK-WDEREUQCSA-N	1	0	309.326	-0.127	10	5		DBBERO
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH2+]C[C@H](O)C1	ZINC000141300326	671264136	/nfs/dbraw/zinc/26/41/36/671264136.db2.gz	CUCRGGQANDKXFF-VIFPVBQESA-N	1	0	301.324	-0.450	10	5		DBBERO
Cc1nn(CCC(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)c(C)c1[N+](=O)[O-]	ZINC000262123338	374615484	/nfs/dbraw/zinc/61/54/84/374615484.db2.gz	FZXCDLFPPCQDAX-QWRGUYRKSA-N	1	0	311.342	-0.505	10	5		DBBERO
NS(=O)(=O)c1ccc(N2CCO[C@@H](C[NH3+])C2)c([N+](=O)[O-])c1	ZINC000165880493	374760746	/nfs/dbraw/zinc/76/07/46/374760746.db2.gz	LQXYCASJLKCAPT-QMMMGPOBSA-N	1	0	316.339	-0.594	10	5		DBBERO
C[NH+](C)C[C@H]1CN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CCO1	ZINC000174786022	380826752	/nfs/dbraw/zinc/82/67/52/380826752.db2.gz	IOACDQJSZUVNLM-STQMWFEESA-N	1	0	313.358	-0.585	10	5		DBBERO
C[N@@H+]1CCO[C@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@@H]21	ZINC000153192081	381050321	/nfs/dbraw/zinc/05/03/21/381050321.db2.gz	MTOCJMHIVBARRL-QWRGUYRKSA-N	1	0	307.310	-0.392	10	5		DBBERO
C[NH+](C)C[C@H]1CN(C(=O)CCn2cc([N+](=O)[O-])cn2)CCO1	ZINC000116792668	382559968	/nfs/dbraw/zinc/55/99/68/382559968.db2.gz	ZVASHCUXTQIXNO-LBPRGKRZSA-N	1	0	311.342	-0.030	10	5		DBBERO
C[N@@H+]1CCO[C@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@H]21	ZINC000301661277	382467611	/nfs/dbraw/zinc/46/76/11/382467611.db2.gz	MTOCJMHIVBARRL-MNOVXSKESA-N	1	0	307.310	-0.392	10	5		DBBERO
CN1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@H]21	ZINC000284384274	131076562	/nfs/dbraw/zinc/07/65/62/131076562.db2.gz	GGVWEEZRSNOJNO-VXGBXAGGSA-N	1	0	309.326	-0.277	10	5		DBBERO
Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@H]2CC[N@H+](C)C[C@H]21	ZINC000408040115	392691447	/nfs/dbraw/zinc/69/14/47/392691447.db2.gz	CZSSZWDQWZJGDK-MNOVXSKESA-N	1	0	309.326	-0.127	10	5		DBBERO
Cc1nn(CCC(=O)NC[C@H]2C[NH2+]C[C@@H]2O)c(C)c1[N+](=O)[O-]	ZINC000262123332	526278551	/nfs/dbraw/zinc/27/85/51/526278551.db2.gz	FZXCDLFPPCQDAX-MNOVXSKESA-N	1	0	311.342	-0.505	10	5		DBBERO
C[NH+](C)C[C@@H]1CN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CCO1	ZINC000174786015	380827099	/nfs/dbraw/zinc/82/70/99/380827099.db2.gz	IOACDQJSZUVNLM-QWHCGFSZSA-N	1	0	313.358	-0.585	10	5		DBBERO
CN1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@@H]21	ZINC000284384269	131075997	/nfs/dbraw/zinc/07/59/97/131075997.db2.gz	GGVWEEZRSNOJNO-NWDGAFQWSA-N	1	0	309.326	-0.277	10	5		DBBERO
CN(CC(=O)NC[C@H]1C[NH2+]C[C@H]1O)c1ccccc1[N+](=O)[O-]	ZINC000262129462	522481703	/nfs/dbraw/zinc/48/17/03/522481703.db2.gz	GHWDCYBCOLKJEW-ZWNOBZJWSA-N	1	0	308.338	-0.273	10	5		DBBERO
O=C(COc1ccc([N+](=O)[O-])c(F)c1)NC[C@H]1C[NH2+]C[C@@H]1O	ZINC000262094614	671278685	/nfs/dbraw/zinc/27/86/85/671278685.db2.gz	DHHPRZBJVGHZIN-PELKAZGASA-N	1	0	313.285	-0.191	10	5		DBBERO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH2+]C[C@H](O)C2)cc1	ZINC000222282973	674806971	/nfs/dbraw/zinc/80/69/71/674806971.db2.gz	YKRFAIQPYOAQEO-JTQLQIEISA-N	1	0	301.324	-0.450	10	5		DBBERO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH2+]C[C@@H](O)C2)cc1	ZINC000222283034	674807055	/nfs/dbraw/zinc/80/70/55/674807055.db2.gz	YKRFAIQPYOAQEO-SNVBAGLBSA-N	1	0	301.324	-0.450	10	5		DBBERO
O=C(NC[C@H]1C[NH2+]C[C@H]1O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000262278994	284002624	/nfs/dbraw/zinc/00/26/24/284002624.db2.gz	NSKHVSFOIXGQFC-LDYMZIIASA-N	1	0	323.305	-0.324	10	5		DBBERO
O=C(NC[C@@H]1C[NH2+]C[C@H]1O)c1[nH]nc2ccc([N+](=O)[O-])cc21	ZINC000262344877	374728332	/nfs/dbraw/zinc/72/83/32/374728332.db2.gz	TZSJIMSXYVCCHV-WRWORJQWSA-N	1	0	305.294	-0.219	10	5		DBBERO
CN(CC(=O)NC[C@H]1C[NH2+]C[C@@H]1O)c1ccccc1[N+](=O)[O-]	ZINC000262129460	374975462	/nfs/dbraw/zinc/97/54/62/374975462.db2.gz	GHWDCYBCOLKJEW-MFKMUULPSA-N	1	0	308.338	-0.273	10	5		DBBERO
CN(CC(=O)N1CC[NH2+]CC1)c1ccc([N+](=O)[O-])c2nonc21	ZINC000261627234	665938133	/nfs/dbraw/zinc/93/81/33/665938133.db2.gz	BMRQFUCKLMJOAN-UHFFFAOYSA-N	1	0	320.309	-0.001	10	5		DBBERO
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCO[C@H]2C[NH2+]C[C@H]21	ZINC000366981499	304809883	/nfs/dbraw/zinc/80/98/83/304809883.db2.gz	KPKPPWPRPVLCJT-MNOVXSKESA-N	1	0	313.335	-0.044	10	5		DBBERO
CN(CC(=O)NC[C@@H]1C[NH2+]C[C@H]1O)c1ccccc1[N+](=O)[O-]	ZINC000262129458	522480127	/nfs/dbraw/zinc/48/01/27/522480127.db2.gz	GHWDCYBCOLKJEW-GXFFZTMASA-N	1	0	308.338	-0.273	10	5		DBBERO
O=C(NC[C@H]1C[NH2+]C[C@@H]1O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000262278986	664188056	/nfs/dbraw/zinc/18/80/56/664188056.db2.gz	NSKHVSFOIXGQFC-KCJUWKMLSA-N	1	0	323.305	-0.324	10	5		DBBERO
NS(=O)(=O)c1ccc(NC[C@@H]2C[NH2+]CCO2)c([N+](=O)[O-])c1	ZINC000116883650	374921052	/nfs/dbraw/zinc/92/10/52/374921052.db2.gz	LOAIZVFBLGVYJH-QMMMGPOBSA-N	1	0	316.339	-0.358	10	5		DBBERO
CN1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@H]21	ZINC000284384267	131076450	/nfs/dbraw/zinc/07/64/50/131076450.db2.gz	GGVWEEZRSNOJNO-NEPJUHHUSA-N	1	0	309.326	-0.277	10	5		DBBERO
Cc1nn(CCC(=O)NC[C@@H]2C[NH2+]C[C@H]2O)c(C)c1[N+](=O)[O-]	ZINC000262123343	374615889	/nfs/dbraw/zinc/61/58/89/374615889.db2.gz	FZXCDLFPPCQDAX-WDEREUQCSA-N	1	0	311.342	-0.505	10	5		DBBERO
Cc1nn(CCC(=O)NC[C@H]2C[NH2+]C[C@H]2O)c(C)c1[N+](=O)[O-]	ZINC000262123326	374973655	/nfs/dbraw/zinc/97/36/55/374973655.db2.gz	FZXCDLFPPCQDAX-GHMZBOCLSA-N	1	0	311.342	-0.505	10	5		DBBERO
CN1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@@H]21	ZINC000284384272	131075910	/nfs/dbraw/zinc/07/59/10/131075910.db2.gz	GGVWEEZRSNOJNO-RYUDHWBXSA-N	1	0	309.326	-0.277	10	5		DBBERO