smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+](CC)CC(=O)N1CCN(C(=O)Cn2ccc([N+](=O)[O-])n2)CC1	ZINC000103448984	243136589	/nfs/dbraw/zinc/13/65/89/243136589.db2.gz	VUNQWHRTNBMURC-UHFFFAOYSA-N	1	0	352.395	-0.196	10	5		FBBERO
O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCN(c3ccc4nncn4n3)CC2)c1	ZINC000174781446	484268244	/nfs/dbraw/zinc/26/82/44/484268244.db2.gz	CFZWCZIZIXJYBT-ZDUSSCGKSA-N	1	0	373.377	-0.588	10	5		FBBERO
CNS(=O)(=O)c1ccc(N(C)CC(=O)N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000261684178	243280732	/nfs/dbraw/zinc/28/07/32/243280732.db2.gz	MYYYQSSSHOPFSN-UHFFFAOYSA-N	1	0	371.419	-0.629	10	5		FBBERO
[NH3+]C[C@H]1CC[C@@H](C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])O1	ZINC000261782202	243287393	/nfs/dbraw/zinc/28/73/93/243287393.db2.gz	GDQPCQSFNDEBBR-PWSUYJOCSA-N	1	0	372.403	-0.504	10	5		FBBERO
CN(CC(=O)N1CC[NH2+]CC1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	ZINC000261843497	243286981	/nfs/dbraw/zinc/28/69/81/243286981.db2.gz	IXKPFLIFYWVAOV-UHFFFAOYSA-N	1	0	356.404	-0.134	10	5		FBBERO
[NH3+]C1(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCOCC1	ZINC000261892321	243289942	/nfs/dbraw/zinc/28/99/42/243289942.db2.gz	QQIROFBVBDLBTE-UHFFFAOYSA-N	1	0	372.403	-0.503	10	5		FBBERO
[NH3+]C1(C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CCOCC1	ZINC000261922532	243289150	/nfs/dbraw/zinc/28/91/50/243289150.db2.gz	VEYCDCLSWWXTHQ-UHFFFAOYSA-N	1	0	372.403	-0.503	10	5		FBBERO
[NH3+]C1(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCOCC1	ZINC000261947280	243292382	/nfs/dbraw/zinc/29/23/82/243292382.db2.gz	YMJQLKSOFGOWOQ-UHFFFAOYSA-N	1	0	372.403	-0.503	10	5		FBBERO
COC[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000262036493	536658751	/nfs/dbraw/zinc/65/87/51/536658751.db2.gz	FRDXDXHFLWUMDZ-CYBMUJFWSA-N	1	0	372.403	-0.599	10	5		FBBERO
COC[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000262036497	243295650	/nfs/dbraw/zinc/29/56/50/243295650.db2.gz	FRDXDXHFLWUMDZ-ZDUSSCGKSA-N	1	0	372.403	-0.599	10	5		FBBERO
NC(=O)c1ccc(SCC(=O)NC[C@@H]2C[NH2+]C[C@H]2O)c([N+](=O)[O-])c1	ZINC000262111138	243297096	/nfs/dbraw/zinc/29/70/96/243297096.db2.gz	FIOJMDGLPKKJGE-GXSJLCMTSA-N	1	0	354.388	-0.518	10	5		FBBERO
NC(=O)c1ccc(SCC(=O)NC[C@H]2C[NH2+]C[C@@H]2O)c([N+](=O)[O-])c1	ZINC000262111141	243298021	/nfs/dbraw/zinc/29/80/21/243298021.db2.gz	FIOJMDGLPKKJGE-KOLCDFICSA-N	1	0	354.388	-0.518	10	5		FBBERO
NC(=O)c1ccc(SCC(=O)NC[C@H]2C[NH2+]C[C@H]2O)c([N+](=O)[O-])c1	ZINC000262111144	243296613	/nfs/dbraw/zinc/29/66/13/243296613.db2.gz	FIOJMDGLPKKJGE-MWLCHTKSSA-N	1	0	354.388	-0.518	10	5		FBBERO
NC(=O)c1ccc(SCC(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)c([N+](=O)[O-])c1	ZINC000262111146	243297537	/nfs/dbraw/zinc/29/75/37/243297537.db2.gz	FIOJMDGLPKKJGE-ONGXEEELSA-N	1	0	354.388	-0.518	10	5		FBBERO
CNS(=O)(=O)c1ccc(N2CCN([C@@H]3CC[NH2+]C3)CC2)c([N+](=O)[O-])c1	ZINC000262181347	536317430	/nfs/dbraw/zinc/31/74/30/536317430.db2.gz	ISGMROGCZFXXQU-GFCCVEGCSA-N	1	0	369.447	-0.013	10	5		FBBERO
CNS(=O)(=O)c1ccc(N2CCN([C@H]3CC[NH2+]C3)CC2)c([N+](=O)[O-])c1	ZINC000262181351	536317000	/nfs/dbraw/zinc/31/70/00/536317000.db2.gz	ISGMROGCZFXXQU-LBPRGKRZSA-N	1	0	369.447	-0.013	10	5		FBBERO
CNS(=O)(=O)c1ccc(N2CC[C@@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1	ZINC000262198429	536317043	/nfs/dbraw/zinc/31/70/43/536317043.db2.gz	KFJMOTXDTIOIFK-GFCCVEGCSA-N	1	0	369.447	-0.013	10	5		FBBERO
CNS(=O)(=O)c1ccc(N2CC[C@H](N3CC[NH2+]CC3)C2)c([N+](=O)[O-])c1	ZINC000262198431	536317488	/nfs/dbraw/zinc/31/74/88/536317488.db2.gz	KFJMOTXDTIOIFK-LBPRGKRZSA-N	1	0	369.447	-0.013	10	5		FBBERO
O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1	ZINC000262212234	243303325	/nfs/dbraw/zinc/30/33/25/243303325.db2.gz	IWEFAIVWZKRXBT-AXFHLTTASA-N	1	0	352.347	-0.511	10	5		FBBERO
O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1	ZINC000262212236	243303443	/nfs/dbraw/zinc/30/34/43/243303443.db2.gz	IWEFAIVWZKRXBT-DCAQKATOSA-N	1	0	352.347	-0.511	10	5		FBBERO
O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1	ZINC000262212238	243303075	/nfs/dbraw/zinc/30/30/75/243303075.db2.gz	IWEFAIVWZKRXBT-GARJFASQSA-N	1	0	352.347	-0.511	10	5		FBBERO
O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1	ZINC000262212240	243302975	/nfs/dbraw/zinc/30/29/75/243302975.db2.gz	IWEFAIVWZKRXBT-HBNTYKKESA-N	1	0	352.347	-0.511	10	5		FBBERO
O=C(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])NC[C@@H]1C[NH2+]C[C@H]1O	ZINC000262286634	243308108	/nfs/dbraw/zinc/30/81/08/243308108.db2.gz	OIDIAIWKCYVAGE-GZMMTYOYSA-N	1	0	356.766	-0.326	10	5		FBBERO
O=C(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])NC[C@H]1C[NH2+]C[C@@H]1O	ZINC000262286636	243307933	/nfs/dbraw/zinc/30/79/33/243307933.db2.gz	OIDIAIWKCYVAGE-KCJUWKMLSA-N	1	0	356.766	-0.326	10	5		FBBERO
O=C(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])NC[C@@H]1C[NH2+]C[C@@H]1O	ZINC000262286638	243308959	/nfs/dbraw/zinc/30/89/59/243308959.db2.gz	OIDIAIWKCYVAGE-KWQFWETISA-N	1	0	356.766	-0.326	10	5		FBBERO
O=C(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])NC[C@H]1C[NH2+]C[C@H]1O	ZINC000262286640	243307340	/nfs/dbraw/zinc/30/73/40/243307340.db2.gz	OIDIAIWKCYVAGE-LDYMZIIASA-N	1	0	356.766	-0.326	10	5		FBBERO
O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1	ZINC000262291829	243308760	/nfs/dbraw/zinc/30/87/60/243308760.db2.gz	ORZQAFGLOVPDLW-AXFHLTTASA-N	1	0	368.415	-0.043	10	5		FBBERO
O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1	ZINC000262291831	243307658	/nfs/dbraw/zinc/30/76/58/243307658.db2.gz	ORZQAFGLOVPDLW-DCAQKATOSA-N	1	0	368.415	-0.043	10	5		FBBERO
O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1	ZINC000262291833	243307316	/nfs/dbraw/zinc/30/73/16/243307316.db2.gz	ORZQAFGLOVPDLW-GARJFASQSA-N	1	0	368.415	-0.043	10	5		FBBERO
O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1	ZINC000262291835	243308086	/nfs/dbraw/zinc/30/80/86/243308086.db2.gz	ORZQAFGLOVPDLW-HBNTYKKESA-N	1	0	368.415	-0.043	10	5		FBBERO
O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)NC[C@@H]1C[NH2+]C[C@@H]1O	ZINC000262380945	243312498	/nfs/dbraw/zinc/31/24/98/243312498.db2.gz	XBKLTULGZXKZGD-AAEUAGOBSA-N	1	0	351.363	-0.910	10	5		FBBERO
O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)NC[C@H]1C[NH2+]C[C@H]1O	ZINC000262380948	243313856	/nfs/dbraw/zinc/31/38/56/243313856.db2.gz	XBKLTULGZXKZGD-DGCLKSJQSA-N	1	0	351.363	-0.910	10	5		FBBERO
O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)NC[C@@H]1C[NH2+]C[C@H]1O	ZINC000262380951	243314340	/nfs/dbraw/zinc/31/43/40/243314340.db2.gz	XBKLTULGZXKZGD-WCQYABFASA-N	1	0	351.363	-0.910	10	5		FBBERO
O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)NC[C@H]1C[NH2+]C[C@@H]1O	ZINC000262380954	243313225	/nfs/dbraw/zinc/31/32/25/243313225.db2.gz	XBKLTULGZXKZGD-YPMHNXCESA-N	1	0	351.363	-0.910	10	5		FBBERO
O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC[C@H]1C[NH2+]C[C@H]1O	ZINC000262391066	243316635	/nfs/dbraw/zinc/31/66/35/243316635.db2.gz	XXWZKXLVBQUMFY-BXKDBHETSA-N	1	0	350.331	-0.983	10	5		FBBERO
O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC[C@@H]1C[NH2+]C[C@@H]1O	ZINC000262391071	243316545	/nfs/dbraw/zinc/31/65/45/243316545.db2.gz	XXWZKXLVBQUMFY-CABZTGNLSA-N	1	0	350.331	-0.983	10	5		FBBERO
O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC[C@@H]1C[NH2+]C[C@H]1O	ZINC000262391076	243316398	/nfs/dbraw/zinc/31/63/98/243316398.db2.gz	XXWZKXLVBQUMFY-JOYOIKCWSA-N	1	0	350.331	-0.983	10	5		FBBERO
O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC[C@H]1C[NH2+]C[C@@H]1O	ZINC000262391080	243316473	/nfs/dbraw/zinc/31/64/73/243316473.db2.gz	XXWZKXLVBQUMFY-SKDRFNHKSA-N	1	0	350.331	-0.983	10	5		FBBERO
Cc1cc(=O)c(C(=O)NC[C@H]2C[NH2+]C[C@@H]2O)nn1-c1ccccc1[N+](=O)[O-]	ZINC000262413283	243316798	/nfs/dbraw/zinc/31/67/98/243316798.db2.gz	ZJWHEBODQROUCZ-ABAIWWIYSA-N	1	0	373.369	-0.241	10	5		FBBERO
Cc1cc(=O)c(C(=O)NC[C@H]2C[NH2+]C[C@H]2O)nn1-c1ccccc1[N+](=O)[O-]	ZINC000262413285	243315234	/nfs/dbraw/zinc/31/52/34/243315234.db2.gz	ZJWHEBODQROUCZ-IAQYHMDHSA-N	1	0	373.369	-0.241	10	5		FBBERO
Cc1cc(=O)c(C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)nn1-c1ccccc1[N+](=O)[O-]	ZINC000262413287	243315310	/nfs/dbraw/zinc/31/53/10/243315310.db2.gz	ZJWHEBODQROUCZ-NHYWBVRUSA-N	1	0	373.369	-0.241	10	5		FBBERO
Cc1cc(=O)c(C(=O)NC[C@@H]2C[NH2+]C[C@H]2O)nn1-c1ccccc1[N+](=O)[O-]	ZINC000262413289	243316213	/nfs/dbraw/zinc/31/62/13/243316213.db2.gz	ZJWHEBODQROUCZ-XHDPSFHLSA-N	1	0	373.369	-0.241	10	5		FBBERO
COC[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000263232817	536659093	/nfs/dbraw/zinc/65/90/93/536659093.db2.gz	INWFANAFSLKIDM-CYBMUJFWSA-N	1	0	372.403	-0.599	10	5		FBBERO
COC[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000263232829	243345368	/nfs/dbraw/zinc/34/53/68/243345368.db2.gz	INWFANAFSLKIDM-ZDUSSCGKSA-N	1	0	372.403	-0.599	10	5		FBBERO
COC[C@@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000263248113	536658809	/nfs/dbraw/zinc/65/88/09/536658809.db2.gz	NQZNDJRFWIABIS-LLVKDONJSA-N	1	0	372.403	-0.599	10	5		FBBERO
COC[C@H]([NH3+])C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000263248115	243349718	/nfs/dbraw/zinc/34/97/18/243349718.db2.gz	NQZNDJRFWIABIS-NSHDSACASA-N	1	0	372.403	-0.599	10	5		FBBERO
COC[C@H]([NH3+])C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	ZINC000263257553	536862237	/nfs/dbraw/zinc/86/22/37/536862237.db2.gz	RKDSPNWXWLTPDP-JTQLQIEISA-N	1	0	360.392	-0.500	10	5		FBBERO
COC[C@@H]([NH3+])C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	ZINC000263257554	243348860	/nfs/dbraw/zinc/34/88/60/243348860.db2.gz	RKDSPNWXWLTPDP-SNVBAGLBSA-N	1	0	360.392	-0.500	10	5		FBBERO