smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc([N+](=O)[O-])cn1CC(=O)NC[C@H]1C[NH+]2CCN1CC2	ZINC000178655821	379736577	/nfs/dbraw/zinc/73/65/77/379736577.db2.gz	PGWQDWOKCDKZAX-NSHDSACASA-N	1	2	308.342	-0.784	10	5		DBBELO
C[C@H](C(N)=O)[NH+]1CCN(c2ccc3ncc([N+](=O)[O-])n3n2)CC1	ZINC000301916147	382553613	/nfs/dbraw/zinc/55/36/13/382553613.db2.gz	DOHOBTMXVZHXIN-SECBINFHSA-N	1	2	319.325	-0.367	10	5		DBBELO
C[N@@H+]1CCO[C@@H](CNC(=O)NCCn2cc([N+](=O)[O-])cn2)C1	ZINC000150914049	377123632	/nfs/dbraw/zinc/12/36/32/377123632.db2.gz	WWJZYCUGGWRFBT-NSHDSACASA-N	1	2	312.330	-0.579	10	5		DBBELO
C[N@H+]1CCO[C@@H](CNC(=O)NCCn2cc([N+](=O)[O-])cn2)C1	ZINC000150914049	377123641	/nfs/dbraw/zinc/12/36/41/377123641.db2.gz	WWJZYCUGGWRFBT-NSHDSACASA-N	1	2	312.330	-0.579	10	5		DBBELO
O=C(Cn1cc([N+](=O)[O-])cn1)N1CC[C@@H]([NH+]2CCOCC2)C1	ZINC000172763028	382676489	/nfs/dbraw/zinc/67/64/89/382676489.db2.gz	QFUZCCDDBROWJO-LLVKDONJSA-N	1	2	309.326	-0.276	10	5		DBBELO
C[N@@H+]1CCO[C@H]2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)C[C@H]21	ZINC000284455906	131082147	/nfs/dbraw/zinc/08/21/47/131082147.db2.gz	KYRQJGKIZFXYAG-MNOVXSKESA-N	1	2	309.326	-0.277	10	5		DBBELO
C[N@H+]1CCO[C@H]2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)C[C@H]21	ZINC000284455906	131082148	/nfs/dbraw/zinc/08/21/48/131082148.db2.gz	KYRQJGKIZFXYAG-MNOVXSKESA-N	1	2	309.326	-0.277	10	5		DBBELO
O=C(NC1C[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1)C1CC1	ZINC000187978119	527542893	/nfs/dbraw/zinc/54/28/93/527542893.db2.gz	XZEFEZMIYNBPJY-GFCCVEGCSA-N	1	2	309.326	-0.637	10	5		DBBELO
O=C(NC1C[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1)C1CCC1	ZINC000185935237	375565335	/nfs/dbraw/zinc/56/53/35/375565335.db2.gz	FEJNBBACYBNOBG-ZDUSSCGKSA-N	1	2	323.353	-0.247	10	5		DBBELO
O=C(NC1C[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1)C1CCC1	ZINC000185935215	375566184	/nfs/dbraw/zinc/56/61/84/375566184.db2.gz	FEJNBBACYBNOBG-CYBMUJFWSA-N	1	2	323.353	-0.247	10	5		DBBELO
Nc1ncc([N+](=O)[O-])cc1C(=O)NC[C@H]1C[NH+]2CCN1CC2	ZINC000185565229	376393928	/nfs/dbraw/zinc/39/39/28/376393928.db2.gz	MHYURWLKHXIAJA-JTQLQIEISA-N	1	2	306.326	-0.698	10	5		DBBELO
O=C(Cc1ccccc1[N+](=O)[O-])NC[C@@H](O)C[NH+]1CCOCC1	ZINC000154118534	382577529	/nfs/dbraw/zinc/57/75/29/382577529.db2.gz	NLZAERODARWLGC-CYBMUJFWSA-N	1	2	323.349	-0.053	10	5		DBBELO
Cc1nn(C)c(C(=O)N2C[C@H]3OCC[N@H+](C)[C@H]3C2)c1[N+](=O)[O-]	ZINC000347987911	392903267	/nfs/dbraw/zinc/90/32/67/392903267.db2.gz	YETZQDXLHGULSN-VHSXEESVSA-N	1	2	309.326	-0.208	10	5		DBBELO
Cc1nn(C)c(C(=O)N2C[C@H]3OCC[N@@H+](C)[C@H]3C2)c1[N+](=O)[O-]	ZINC000347987911	392903270	/nfs/dbraw/zinc/90/32/70/392903270.db2.gz	YETZQDXLHGULSN-VHSXEESVSA-N	1	2	309.326	-0.208	10	5		DBBELO
O=[N+]([O-])c1cnc2ccc(NC[C@@H](O)C[NH+]3CCOCC3)nn21	ZINC000301909133	304812463	/nfs/dbraw/zinc/81/24/63/304812463.db2.gz	FKEDBTHJTQOYLM-SNVBAGLBSA-N	1	2	322.325	-0.258	10	5		DBBELO
CN(C(=O)C[N@@H+]1C[C@@H](O)C[C@@H]1CO)c1ccc([N+](=O)[O-])cc1	ZINC000179185429	375517807	/nfs/dbraw/zinc/51/78/07/375517807.db2.gz	WAUDOTAITZGQDH-OLZOCXBDSA-N	1	2	309.322	-0.015	10	5		DBBELO
CN(C(=O)C[N@H+]1C[C@@H](O)C[C@@H]1CO)c1ccc([N+](=O)[O-])cc1	ZINC000179185429	375517810	/nfs/dbraw/zinc/51/78/10/375517810.db2.gz	WAUDOTAITZGQDH-OLZOCXBDSA-N	1	2	309.322	-0.015	10	5		DBBELO
Nc1cccc([N+](=O)[O-])c1C(=O)NC[C@@H]1C[NH+]2CCN1CC2	ZINC000181239682	379747622	/nfs/dbraw/zinc/74/76/22/379747622.db2.gz	RFMSAQLVMKXQQC-SNVBAGLBSA-N	1	2	305.338	-0.093	10	5		DBBELO
C[N@@H+]1CCO[C@@H]2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)C[C@@H]21	ZINC000284455912	131082500	/nfs/dbraw/zinc/08/25/00/131082500.db2.gz	KYRQJGKIZFXYAG-WDEREUQCSA-N	1	2	309.326	-0.277	10	5		DBBELO
C[N@H+]1CCO[C@@H]2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)C[C@@H]21	ZINC000284455912	131082502	/nfs/dbraw/zinc/08/25/02/131082502.db2.gz	KYRQJGKIZFXYAG-WDEREUQCSA-N	1	2	309.326	-0.277	10	5		DBBELO
C[N@@H+]1CCO[C@H](CNC(=O)NCCn2cc([N+](=O)[O-])cn2)C1	ZINC000150914000	377123395	/nfs/dbraw/zinc/12/33/95/377123395.db2.gz	WWJZYCUGGWRFBT-LLVKDONJSA-N	1	2	312.330	-0.579	10	5		DBBELO
C[N@H+]1CCO[C@H](CNC(=O)NCCn2cc([N+](=O)[O-])cn2)C1	ZINC000150914000	377123398	/nfs/dbraw/zinc/12/33/98/377123398.db2.gz	WWJZYCUGGWRFBT-LLVKDONJSA-N	1	2	312.330	-0.579	10	5		DBBELO
O=[N+]([O-])c1cnc2ccc(NC[C@H](O)C[NH+]3CCOCC3)nn21	ZINC000301909132	382546125	/nfs/dbraw/zinc/54/61/25/382546125.db2.gz	FKEDBTHJTQOYLM-JTQLQIEISA-N	1	2	322.325	-0.258	10	5		DBBELO
C[N@@H+]1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@H]21	ZINC000284384274	131076563	/nfs/dbraw/zinc/07/65/63/131076563.db2.gz	GGVWEEZRSNOJNO-VXGBXAGGSA-N	1	2	309.326	-0.277	10	5		DBBELO
C[N@H+]1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@H]21	ZINC000284384274	131076564	/nfs/dbraw/zinc/07/65/64/131076564.db2.gz	GGVWEEZRSNOJNO-VXGBXAGGSA-N	1	2	309.326	-0.277	10	5		DBBELO
O=C(Cc1ccccc1[N+](=O)[O-])NC[C@H](O)C[NH+]1CCOCC1	ZINC000154118446	382577737	/nfs/dbraw/zinc/57/77/37/382577737.db2.gz	NLZAERODARWLGC-ZDUSSCGKSA-N	1	2	323.349	-0.053	10	5		DBBELO
C[N@@H+]1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@@H]21	ZINC000284384269	131075998	/nfs/dbraw/zinc/07/59/98/131075998.db2.gz	GGVWEEZRSNOJNO-NWDGAFQWSA-N	1	2	309.326	-0.277	10	5		DBBELO
C[N@H+]1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@@H]21	ZINC000284384269	131075999	/nfs/dbraw/zinc/07/59/99/131075999.db2.gz	GGVWEEZRSNOJNO-NWDGAFQWSA-N	1	2	309.326	-0.277	10	5		DBBELO
CCc1nn(C)c(NC[C@@H](O)C[NH+]2CCOCC2)c1[N+](=O)[O-]	ZINC000094132246	375185573	/nfs/dbraw/zinc/18/55/73/375185573.db2.gz	WBIAUTHIVSESRN-SNVBAGLBSA-N	1	2	313.358	-0.004	10	5		DBBELO
O=C(C[N@H+]1C[C@@H](O)C[C@@H]1CO)N1CCc2cc([N+](=O)[O-])ccc21	ZINC000179178974	375517867	/nfs/dbraw/zinc/51/78/67/375517867.db2.gz	UCYLAEQAFMBRAQ-OLZOCXBDSA-N	1	2	321.333	-0.089	10	5		DBBELO
O=C(C[N@@H+]1C[C@@H](O)C[C@@H]1CO)N1CCc2cc([N+](=O)[O-])ccc21	ZINC000179178974	375517870	/nfs/dbraw/zinc/51/78/70/375517870.db2.gz	UCYLAEQAFMBRAQ-OLZOCXBDSA-N	1	2	321.333	-0.089	10	5		DBBELO
Nc1ncc([N+](=O)[O-])cc1C(=O)NC[C@@H]1C[NH+]2CCN1CC2	ZINC000185565212	376394012	/nfs/dbraw/zinc/39/40/12/376394012.db2.gz	MHYURWLKHXIAJA-SNVBAGLBSA-N	1	2	306.326	-0.698	10	5		DBBELO
Nc1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H]1C[NH+]2CCN1CC2	ZINC000188489340	378229950	/nfs/dbraw/zinc/22/99/50/378229950.db2.gz	SOPYFYGBTMFMBP-LLVKDONJSA-N	1	2	305.338	-0.093	10	5		DBBELO
Cc1nn(C)c(C(=O)N2C[C@@H]3OCC[N@H+](C)[C@H]3C2)c1[N+](=O)[O-]	ZINC000347987904	393638646	/nfs/dbraw/zinc/63/86/46/393638646.db2.gz	YETZQDXLHGULSN-UWVGGRQHSA-N	1	2	309.326	-0.208	10	5		DBBELO
Cc1nn(C)c(C(=O)N2C[C@@H]3OCC[N@@H+](C)[C@H]3C2)c1[N+](=O)[O-]	ZINC000347987904	393638650	/nfs/dbraw/zinc/63/86/50/393638650.db2.gz	YETZQDXLHGULSN-UWVGGRQHSA-N	1	2	309.326	-0.208	10	5		DBBELO
O=C(Cc1cccc([N+](=O)[O-])c1)NC[C@H](O)C[NH+]1CCOCC1	ZINC000128074852	527270998	/nfs/dbraw/zinc/27/09/98/527270998.db2.gz	DUXDHPKWWXVJAR-AWEZNQCLSA-N	1	2	323.349	-0.053	10	5		DBBELO
O=C(NC1C[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1)C1CC1	ZINC000187978143	527543604	/nfs/dbraw/zinc/54/36/04/527543604.db2.gz	XZEFEZMIYNBPJY-LBPRGKRZSA-N	1	2	309.326	-0.637	10	5		DBBELO
Cc1nc([N+](=O)[O-])cn1CC(=O)NC[C@@H]1C[NH+]2CCN1CC2	ZINC000178655809	379736077	/nfs/dbraw/zinc/73/60/77/379736077.db2.gz	PGWQDWOKCDKZAX-LLVKDONJSA-N	1	2	308.342	-0.784	10	5		DBBELO
Cc1nc([N+](=O)[O-])cn1CCC(=O)NC[C@@H]1C[N@H+](C)CCO1	ZINC000195456872	379932408	/nfs/dbraw/zinc/93/24/08/379932408.db2.gz	YLGCFDOHHDTIDO-LLVKDONJSA-N	1	2	311.342	-0.063	10	5		DBBELO
Cc1nc([N+](=O)[O-])cn1CCC(=O)NC[C@@H]1C[N@@H+](C)CCO1	ZINC000195456872	379932426	/nfs/dbraw/zinc/93/24/26/379932426.db2.gz	YLGCFDOHHDTIDO-LLVKDONJSA-N	1	2	311.342	-0.063	10	5		DBBELO
Cc1nn(C)c(C(=O)N2C[C@H]3OCC[N@H+](C)[C@@H]3C2)c1[N+](=O)[O-]	ZINC000347987898	380380590	/nfs/dbraw/zinc/38/05/90/380380590.db2.gz	YETZQDXLHGULSN-NXEZZACHSA-N	1	2	309.326	-0.208	10	5		DBBELO
Cc1nn(C)c(C(=O)N2C[C@H]3OCC[N@@H+](C)[C@@H]3C2)c1[N+](=O)[O-]	ZINC000347987898	380380592	/nfs/dbraw/zinc/38/05/92/380380592.db2.gz	YETZQDXLHGULSN-NXEZZACHSA-N	1	2	309.326	-0.208	10	5		DBBELO
CN(C(=O)C[N@@H+]1C[C@H](O)C[C@@H]1CO)c1ccc([N+](=O)[O-])cc1	ZINC000179185414	375517518	/nfs/dbraw/zinc/51/75/18/375517518.db2.gz	WAUDOTAITZGQDH-CHWSQXEVSA-N	1	2	309.322	-0.015	10	5		DBBELO
CN(C(=O)C[N@H+]1C[C@H](O)C[C@@H]1CO)c1ccc([N+](=O)[O-])cc1	ZINC000179185414	375517525	/nfs/dbraw/zinc/51/75/25/375517525.db2.gz	WAUDOTAITZGQDH-CHWSQXEVSA-N	1	2	309.322	-0.015	10	5		DBBELO
O=C(C[N@H+]1C[C@H](O)C[C@@H]1CO)N1CCc2ccc([N+](=O)[O-])cc21	ZINC000185177211	375559014	/nfs/dbraw/zinc/55/90/14/375559014.db2.gz	HRDGXCFVLHKBSI-CHWSQXEVSA-N	1	2	321.333	-0.089	10	5		DBBELO
O=C(C[N@@H+]1C[C@H](O)C[C@@H]1CO)N1CCc2ccc([N+](=O)[O-])cc21	ZINC000185177211	375559020	/nfs/dbraw/zinc/55/90/20/375559020.db2.gz	HRDGXCFVLHKBSI-CHWSQXEVSA-N	1	2	321.333	-0.089	10	5		DBBELO
Cc1nn(C)c(C(=O)N2C[C@@H]3[C@H](C2)OCC[N@@H+]3C)c1[N+](=O)[O-]	ZINC000347987918	393638480	/nfs/dbraw/zinc/63/84/80/393638480.db2.gz	YETZQDXLHGULSN-ZJUUUORDSA-N	1	2	309.326	-0.208	10	5		DBBELO
Cc1nn(C)c(C(=O)N2C[C@@H]3[C@H](C2)OCC[N@H+]3C)c1[N+](=O)[O-]	ZINC000347987918	393638483	/nfs/dbraw/zinc/63/84/83/393638483.db2.gz	YETZQDXLHGULSN-ZJUUUORDSA-N	1	2	309.326	-0.208	10	5		DBBELO
O=C(Cc1cccc([N+](=O)[O-])c1)NC[C@@H](O)C[NH+]1CCOCC1	ZINC000128075126	527270316	/nfs/dbraw/zinc/27/03/16/527270316.db2.gz	DUXDHPKWWXVJAR-CQSZACIVSA-N	1	2	323.349	-0.053	10	5		DBBELO
O=C(C[N@H+]1C[C@@H](O)C[C@@H]1CO)N1CCc2ccc([N+](=O)[O-])cc21	ZINC000185177232	375558618	/nfs/dbraw/zinc/55/86/18/375558618.db2.gz	HRDGXCFVLHKBSI-OLZOCXBDSA-N	1	2	321.333	-0.089	10	5		DBBELO
O=C(C[N@@H+]1C[C@@H](O)C[C@@H]1CO)N1CCc2ccc([N+](=O)[O-])cc21	ZINC000185177232	375558623	/nfs/dbraw/zinc/55/86/23/375558623.db2.gz	HRDGXCFVLHKBSI-OLZOCXBDSA-N	1	2	321.333	-0.089	10	5		DBBELO
C[N@@H+]1CCO[C@H]2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)C[C@@H]21	ZINC000284455909	131082605	/nfs/dbraw/zinc/08/26/05/131082605.db2.gz	KYRQJGKIZFXYAG-QWRGUYRKSA-N	1	2	309.326	-0.277	10	5		DBBELO
C[N@H+]1CCO[C@H]2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)C[C@@H]21	ZINC000284455909	131082606	/nfs/dbraw/zinc/08/26/06/131082606.db2.gz	KYRQJGKIZFXYAG-QWRGUYRKSA-N	1	2	309.326	-0.277	10	5		DBBELO
C[C@@H](C(N)=O)[NH+]1CCN(c2ccc3ncc([N+](=O)[O-])n3n2)CC1	ZINC000301916148	138097835	/nfs/dbraw/zinc/09/78/35/138097835.db2.gz	DOHOBTMXVZHXIN-VIFPVBQESA-N	1	2	319.325	-0.367	10	5		DBBELO
CCc1nn(C)c(NC[C@H](O)C[NH+]2CCOCC2)c1[N+](=O)[O-]	ZINC000094132245	375184117	/nfs/dbraw/zinc/18/41/17/375184117.db2.gz	WBIAUTHIVSESRN-JTQLQIEISA-N	1	2	313.358	-0.004	10	5		DBBELO
Nc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H]1C[NH+]2CCN1CC2	ZINC000188489363	378230773	/nfs/dbraw/zinc/23/07/73/378230773.db2.gz	SOPYFYGBTMFMBP-NSHDSACASA-N	1	2	305.338	-0.093	10	5		DBBELO
Cc1nc([N+](=O)[O-])cn1CCC(=O)NC[C@H]1C[N@H+](C)CCO1	ZINC000195456877	379932598	/nfs/dbraw/zinc/93/25/98/379932598.db2.gz	YLGCFDOHHDTIDO-NSHDSACASA-N	1	2	311.342	-0.063	10	5		DBBELO
Cc1nc([N+](=O)[O-])cn1CCC(=O)NC[C@H]1C[N@@H+](C)CCO1	ZINC000195456877	379932607	/nfs/dbraw/zinc/93/26/07/379932607.db2.gz	YLGCFDOHHDTIDO-NSHDSACASA-N	1	2	311.342	-0.063	10	5		DBBELO
C[N@@H+]1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@H]21	ZINC000284384267	131076452	/nfs/dbraw/zinc/07/64/52/131076452.db2.gz	GGVWEEZRSNOJNO-NEPJUHHUSA-N	1	2	309.326	-0.277	10	5		DBBELO
C[N@H+]1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@H]21	ZINC000284384267	131076454	/nfs/dbraw/zinc/07/64/54/131076454.db2.gz	GGVWEEZRSNOJNO-NEPJUHHUSA-N	1	2	309.326	-0.277	10	5		DBBELO
Nc1cccc([N+](=O)[O-])c1C(=O)NC[C@H]1C[NH+]2CCN1CC2	ZINC000181239691	379747726	/nfs/dbraw/zinc/74/77/26/379747726.db2.gz	RFMSAQLVMKXQQC-JTQLQIEISA-N	1	2	305.338	-0.093	10	5		DBBELO
O=C(Cn1cc([N+](=O)[O-])cn1)N1CC[C@H]([NH+]2CCOCC2)C1	ZINC000172763021	382676647	/nfs/dbraw/zinc/67/66/47/382676647.db2.gz	QFUZCCDDBROWJO-NSHDSACASA-N	1	2	309.326	-0.276	10	5		DBBELO
C[N@@H+]1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@@H]21	ZINC000284384272	131075911	/nfs/dbraw/zinc/07/59/11/131075911.db2.gz	GGVWEEZRSNOJNO-RYUDHWBXSA-N	1	2	309.326	-0.277	10	5		DBBELO
C[N@H+]1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@@H]21	ZINC000284384272	131075912	/nfs/dbraw/zinc/07/59/12/131075912.db2.gz	GGVWEEZRSNOJNO-RYUDHWBXSA-N	1	2	309.326	-0.277	10	5		DBBELO
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