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([O-])C[C@H]([N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)[O-]	ZINC000274875216	530130736	/nfs/dbraw/zinc/13/07/36/530130736.db2.gz	BQASBGDGRXGQNL-LURJTMIESA-N	-3	3	376.299	-0.428	20	5		GBBDHL
O=C([O-])C[C@@H]([N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)[O-]	ZINC000274875218	530131224	/nfs/dbraw/zinc/13/12/24/530131224.db2.gz	BQASBGDGRXGQNL-ZCFIWIBFSA-N	-3	3	376.299	-0.428	20	5		GBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@H](CC(=O)[O-])C(=O)[O-]	ZINC000274900375	530235032	/nfs/dbraw/zinc/23/50/32/530235032.db2.gz	HXOYSBBXLKZYLN-MRVPVSSYSA-N	-3	3	376.299	-0.412	20	5		GBBDHL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000274900376	530302412	/nfs/dbraw/zinc/30/24/12/530302412.db2.gz	HXOYSBBXLKZYLN-QMMMGPOBSA-N	-3	3	376.299	-0.412	20	5		GBBDHL
O=C([O-])[C@@H]1CC(=O)N(CC[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)C1	ZINC000274953917	530131112	/nfs/dbraw/zinc/13/11/12/530131112.db2.gz	IJNKGNPGBRPLSG-MRVPVSSYSA-N	-2	3	375.334	-0.055	20	5		GBBDHL
O=C([O-])[C@H]1CC(=O)N(CC[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)C1	ZINC000274953919	530357469	/nfs/dbraw/zinc/35/74/69/530357469.db2.gz	IJNKGNPGBRPLSG-QMMMGPOBSA-N	-2	3	375.334	-0.055	20	5		GBBDHL
O=C([O-])[C@@H](CN1CCOCC1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F	ZINC000275030402	530130746	/nfs/dbraw/zinc/13/07/46/530130746.db2.gz	UBYAZVFEBFMVJQ-LLVKDONJSA-N	-2	3	377.350	-0.202	20	5		GBBDHL
O=C([O-])[C@H](CN1CCOCC1)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F	ZINC000275030405	530130732	/nfs/dbraw/zinc/13/07/32/530130732.db2.gz	UBYAZVFEBFMVJQ-NSHDSACASA-N	-2	3	377.350	-0.202	20	5		GBBDHL
COc1c(F)cc(S(=O)(=O)[N-][C@H](CCC(N)=O)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000277313842	530132522	/nfs/dbraw/zinc/13/25/22/530132522.db2.gz	TURWUVBRMCZMOC-MRVPVSSYSA-N	-2	3	379.322	-0.261	20	5		GBBDHL
COc1c(F)cc(S(=O)(=O)[N-][C@@H](CCC(N)=O)C(=O)[O-])cc1[N+](=O)[O-]	ZINC000277313846	530132450	/nfs/dbraw/zinc/13/24/50/530132450.db2.gz	TURWUVBRMCZMOC-QMMMGPOBSA-N	-2	3	379.322	-0.261	20	5		GBBDHL
COc1c(F)cc(S(=O)(=O)[N-]CCC(=O)NCC(=O)[O-])cc1[N+](=O)[O-]	ZINC000278224859	530132438	/nfs/dbraw/zinc/13/24/38/530132438.db2.gz	JQEBRBBYDHPZTG-UHFFFAOYSA-N	-2	3	379.322	-0.388	20	5		GBBDHL
CS(=O)(=O)N1CC(C[N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1	ZINC000414347892	530287114	/nfs/dbraw/zinc/28/71/14/530287114.db2.gz	RHWJLSVGNAESCD-UHFFFAOYSA-N	-2	3	393.399	-0.537	20	5		GBBDHL
NC(=O)C[C@@H]([N-]S(=O)(=O)c1cc(Br)cc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000547880657	530352664	/nfs/dbraw/zinc/35/26/64/530352664.db2.gz	WBRMUJCBILCZRP-MRVPVSSYSA-N	-2	3	396.175	-0.036	20	5		GBBDHL
NC(=O)C[C@H]([N-]S(=O)(=O)c1cc(Br)cc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000548205380	530373069	/nfs/dbraw/zinc/37/30/69/530373069.db2.gz	WBRMUJCBILCZRP-QMMMGPOBSA-N	-2	3	396.175	-0.036	20	5		GBBDHL
NC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Br)C(=O)[O-]	ZINC000548209716	530373295	/nfs/dbraw/zinc/37/32/95/530373295.db2.gz	NQZZKPLMGOTCEB-SSDOTTSWSA-N	-2	3	396.175	-0.036	20	5		GBBDHL
O=C([O-])c1ccc(S(=O)(=O)[N-]CCN2CCCS2(=O)=O)c([N+](=O)[O-])c1	ZINC000563229149	530202445	/nfs/dbraw/zinc/20/24/45/530202445.db2.gz	AORYFKYMDLSPDL-UHFFFAOYSA-N	-2	3	393.399	-0.393	20	5		GBBDHL
O=C([O-])c1ccc([N+](=O)[O-])c(S(=O)(=O)[N-]CCN2CCCS2(=O)=O)c1	ZINC000566858491	530151578	/nfs/dbraw/zinc/15/15/78/530151578.db2.gz	GIJRIJUOABBQBD-UHFFFAOYSA-N	-2	3	393.399	-0.393	20	5		GBBDHL
CS(=O)(=O)N1CC[C@@H]([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2[N+](=O)[O-])C1	ZINC000568006924	530187977	/nfs/dbraw/zinc/18/79/77/530187977.db2.gz	WTVONJOKLHKWCQ-SECBINFHSA-N	-2	3	393.399	-0.395	20	5		GBBDHL
CS(=O)(=O)N1CC[C@H]([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2[N+](=O)[O-])C1	ZINC000568006925	530188128	/nfs/dbraw/zinc/18/81/28/530188128.db2.gz	WTVONJOKLHKWCQ-VIFPVBQESA-N	-2	3	393.399	-0.395	20	5		GBBDHL
CS(=O)(=O)N1CC[C@@H]([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2[N+](=O)[O-])C1	ZINC000574044390	530211508	/nfs/dbraw/zinc/21/15/08/530211508.db2.gz	FHLBHELGEYLQJU-MRVPVSSYSA-N	-2	3	393.399	-0.395	20	5		GBBDHL
CS(=O)(=O)N1CC[C@H]([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2[N+](=O)[O-])C1	ZINC000574044392	530211577	/nfs/dbraw/zinc/21/15/77/530211577.db2.gz	FHLBHELGEYLQJU-QMMMGPOBSA-N	-2	3	393.399	-0.395	20	5		GBBDHL
O=C([O-])CSCC(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000579352617	530083988	/nfs/dbraw/zinc/08/39/88/530083988.db2.gz	HPJJHVCCHCIPRL-UHFFFAOYSA-N	-2	3	377.400	-0.193	20	5		GBBDHL
COCCN(CC(=O)[O-])C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000590844492	530416555	/nfs/dbraw/zinc/41/65/55/530416555.db2.gz	LSPRUIMCNMHBRR-UHFFFAOYSA-N	-2	3	375.359	-0.567	20	5		GBBDHL
CS(=O)(=O)N1CC(C[N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2[N+](=O)[O-])C1	ZINC000593309728	530432151	/nfs/dbraw/zinc/43/21/51/530432151.db2.gz	ANKQTASRLYOETE-UHFFFAOYSA-N	-2	3	393.399	-0.537	20	5		GBBDHL
CS(=O)(=O)N1CC(C[N-]S(=O)(=O)c2cccc(C(=O)[O-])c2[N+](=O)[O-])C1	ZINC000593309739	530432255	/nfs/dbraw/zinc/43/22/55/530432255.db2.gz	BHSGGXRZBQQPON-UHFFFAOYSA-N	-2	3	393.399	-0.537	20	5		GBBDHL
O=C([O-])c1cccc(S(=O)(=O)[N-]CCN2CCCS2(=O)=O)c1[N+](=O)[O-]	ZINC000593312818	530432379	/nfs/dbraw/zinc/43/23/79/530432379.db2.gz	JJWNJGFIKSWVAH-UHFFFAOYSA-N	-2	3	393.399	-0.393	20	5		GBBDHL
CS(=O)(=O)N1CC[C@@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1	ZINC000593316499	530432221	/nfs/dbraw/zinc/43/22/21/530432221.db2.gz	PPOKMWIWDKLGDP-SECBINFHSA-N	-2	3	393.399	-0.395	20	5		GBBDHL
CS(=O)(=O)N1CC[C@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1	ZINC000593316502	530432305	/nfs/dbraw/zinc/43/23/05/530432305.db2.gz	PPOKMWIWDKLGDP-VIFPVBQESA-N	-2	3	393.399	-0.395	20	5		GBBDHL
CO[C@@](C)(C(=O)[O-])C(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000595994591	530455654	/nfs/dbraw/zinc/45/56/54/530455654.db2.gz	IUJKEBSBEVEITG-CYBMUJFWSA-N	-2	3	375.359	-0.521	20	5		GBBDHL
CO[C@](C)(C(=O)[O-])C(=O)NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000595994592	530455807	/nfs/dbraw/zinc/45/58/07/530455807.db2.gz	IUJKEBSBEVEITG-ZDUSSCGKSA-N	-2	3	375.359	-0.521	20	5		GBBDHL
C[N-]S(=O)(=O)c1ccc(C[N-]S(=O)(=O)c2nn(C)cc2[N+](=O)[O-])s1	ZINC000599209944	530079880	/nfs/dbraw/zinc/07/98/80/530079880.db2.gz	DFBAFVLJVUQMJA-UHFFFAOYSA-N	-2	3	395.444	-0.224	20	5		GBBDHL
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CC[N-]S(=O)(=O)c2cccs2)n1	ZINC000599263516	530079896	/nfs/dbraw/zinc/07/98/96/530079896.db2.gz	QJFJVMDOUDKMKC-UHFFFAOYSA-N	-2	3	395.444	-0.353	20	5		GBBDHL
Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]C(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000737297545	598977945	/nfs/dbraw/zinc/97/79/45/598977945.db2.gz	BGUAYCSBUQNGNQ-UHFFFAOYSA-N	-2	3	393.345	-0.820	20	5		GBBDHL
Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]C(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000737297545	598977943	/nfs/dbraw/zinc/97/79/43/598977943.db2.gz	BGUAYCSBUQNGNQ-UHFFFAOYSA-N	-2	3	393.345	-0.820	20	5		GBBDHL
Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]C(=O)Cn1ccc([N+](=O)[O-])n1	ZINC000737298003	598974988	/nfs/dbraw/zinc/97/49/88/598974988.db2.gz	IBEVUUUNLBUTMY-UHFFFAOYSA-N	-2	3	392.357	-0.215	20	5		GBBDHL
Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]C(=O)Cn1ccc([N+](=O)[O-])n1	ZINC000737298003	598974986	/nfs/dbraw/zinc/97/49/86/598974986.db2.gz	IBEVUUUNLBUTMY-UHFFFAOYSA-N	-2	3	392.357	-0.215	20	5		GBBDHL
Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000737300460	598975333	/nfs/dbraw/zinc/97/53/33/598975333.db2.gz	YGYMOXICNZJTGY-UHFFFAOYSA-N	-2	3	392.357	-0.215	20	5		GBBDHL
Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000737300460	598975331	/nfs/dbraw/zinc/97/53/31/598975331.db2.gz	YGYMOXICNZJTGY-UHFFFAOYSA-N	-2	3	392.357	-0.215	20	5		GBBDHL
O=C(CCn1cc([N+](=O)[O-])cn1)[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)cc1	ZINC000737862943	599026359	/nfs/dbraw/zinc/02/63/59/599026359.db2.gz	PRTXBXWKNGJYBO-UHFFFAOYSA-N	-2	3	392.357	-0.133	20	5		GBBDHL
O=C(CCn1cc([N+](=O)[O-])cn1)[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1	ZINC000737862943	599026358	/nfs/dbraw/zinc/02/63/58/599026358.db2.gz	PRTXBXWKNGJYBO-UHFFFAOYSA-N	-2	3	392.357	-0.133	20	5		GBBDHL
O=C(CCn1cc([N+](=O)[O-])cn1)[N-]S(=O)(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000737864498	599026189	/nfs/dbraw/zinc/02/61/89/599026189.db2.gz	YIJRBLNOSYSARI-UHFFFAOYSA-N	-2	3	392.357	-0.133	20	5		GBBDHL
O=C(CCn1cc([N+](=O)[O-])cn1)[N-]S(=O)(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000737864498	599026187	/nfs/dbraw/zinc/02/61/87/599026187.db2.gz	YIJRBLNOSYSARI-UHFFFAOYSA-N	-2	3	392.357	-0.133	20	5		GBBDHL
O=[N+]([O-])c1cc(-c2nn[n-]n2)ccc1S(=O)(=O)[N-]c1cnn(CCO)c1	ZINC000738359621	599042796	/nfs/dbraw/zinc/04/27/96/599042796.db2.gz	KSPPTSJXQMQNCX-UHFFFAOYSA-N	-2	3	380.346	-0.236	20	5		GBBDHL
O=[N+]([O-])c1cc(-c2nnn[n-]2)ccc1S(=O)(=O)[N-]c1cnn(CCO)c1	ZINC000738359621	599042793	/nfs/dbraw/zinc/04/27/93/599042793.db2.gz	KSPPTSJXQMQNCX-UHFFFAOYSA-N	-2	3	380.346	-0.236	20	5		GBBDHL
O=C([O-])CNC(=O)C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br	ZINC000768496602	600699638	/nfs/dbraw/zinc/69/96/38/600699638.db2.gz	MJTUMQHCVSSPFL-UHFFFAOYSA-N	-2	3	396.175	-0.164	20	5		GBBDHL
NC(=O)C[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)[O-]	ZINC000776443119	637802565	/nfs/dbraw/zinc/80/25/65/637802565.db2.gz	CUXLGOJFUAWPFI-SSDOTTSWSA-N	-2	3	396.175	-0.036	20	5		GBBDHL
NC(=O)C[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)[O-]	ZINC000776443150	637802797	/nfs/dbraw/zinc/80/27/97/637802797.db2.gz	CUXLGOJFUAWPFI-ZETCQYMHSA-N	-2	3	396.175	-0.036	20	5		GBBDHL
COc1cc[n-]c(=NNS(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)n1	ZINC000821903951	607154244	/nfs/dbraw/zinc/15/42/44/607154244.db2.gz	OOPBCSZURDOSGI-UHFFFAOYSA-N	-2	3	393.345	-0.121	20	5		GBBDHL
Cn1cc(-c2nn[n-]n2)cc1C(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1	ZINC000822645669	606411259	/nfs/dbraw/zinc/41/12/59/606411259.db2.gz	JVZFXCMGHLYJAV-UHFFFAOYSA-N	-2	3	378.330	-0.373	20	5		GBBDHL
Cn1cc(-c2nnn[n-]2)cc1C(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1	ZINC000822645669	606411257	/nfs/dbraw/zinc/41/12/57/606411257.db2.gz	JVZFXCMGHLYJAV-UHFFFAOYSA-N	-2	3	378.330	-0.373	20	5		GBBDHL
Cc1ccc(-c2nn[n-]n2)cc1S(=O)(=O)[N-]C(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000826279227	947801932	/nfs/dbraw/zinc/80/19/32/947801932.db2.gz	JTJUKRUGMBSDII-UHFFFAOYSA-N	-2	3	392.357	-0.064	20	5		GBBDHL
Cc1ccc(-c2nnn[n-]2)cc1S(=O)(=O)[N-]C(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000826279227	947801926	/nfs/dbraw/zinc/80/19/26/947801926.db2.gz	JTJUKRUGMBSDII-UHFFFAOYSA-N	-2	3	392.357	-0.064	20	5		GBBDHL
Cn1cc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)Cc2ccccc2-c2nn[n-]n2)n1	ZINC000826362702	609139713	/nfs/dbraw/zinc/13/97/13/609139713.db2.gz	DXYUDOVLBNHTCL-UHFFFAOYSA-N	-2	3	392.357	-0.232	20	5		GBBDHL
Cn1cc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)Cc2ccccc2-c2nnn[n-]2)n1	ZINC000826362702	609139710	/nfs/dbraw/zinc/13/97/10/609139710.db2.gz	DXYUDOVLBNHTCL-UHFFFAOYSA-N	-2	3	392.357	-0.232	20	5		GBBDHL
Cn1cc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)c2cccc(-c3nn[n-]n3)c2)n1	ZINC000826362885	609139953	/nfs/dbraw/zinc/13/99/53/609139953.db2.gz	NCFRSMQCZHZXQP-UHFFFAOYSA-N	-2	3	378.330	-0.373	20	5		GBBDHL
Cn1cc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)c2cccc(-c3nnn[n-]3)c2)n1	ZINC000826362885	609139951	/nfs/dbraw/zinc/13/99/51/609139951.db2.gz	NCFRSMQCZHZXQP-UHFFFAOYSA-N	-2	3	378.330	-0.373	20	5		GBBDHL
Cn1cc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)Cc2cccc(-c3nn[n-]n3)c2)n1	ZINC000826362929	609143401	/nfs/dbraw/zinc/14/34/01/609143401.db2.gz	OOHZOVAERMVCRG-UHFFFAOYSA-N	-2	3	392.357	-0.232	20	5		GBBDHL
Cn1cc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)Cc2cccc(-c3nnn[n-]3)c2)n1	ZINC000826362929	609143400	/nfs/dbraw/zinc/14/34/00/609143400.db2.gz	OOHZOVAERMVCRG-UHFFFAOYSA-N	-2	3	392.357	-0.232	20	5		GBBDHL
Cn1cc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)n1	ZINC000826362950	609139842	/nfs/dbraw/zinc/13/98/42/609139842.db2.gz	PLXCHLVVFFNCSB-UHFFFAOYSA-N	-2	3	378.330	-0.373	20	5		GBBDHL
Cn1cc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)n1	ZINC000826362950	609139840	/nfs/dbraw/zinc/13/98/40/609139840.db2.gz	PLXCHLVVFFNCSB-UHFFFAOYSA-N	-2	3	378.330	-0.373	20	5		GBBDHL
Cn1cc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)Cc2ccc(-c3nn[n-]n3)cc2)n1	ZINC000826362984	609140028	/nfs/dbraw/zinc/14/00/28/609140028.db2.gz	QXBCXEANRJBFDN-UHFFFAOYSA-N	-2	3	392.357	-0.232	20	5		GBBDHL
Cn1cc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)Cc2ccc(-c3nnn[n-]3)cc2)n1	ZINC000826362984	609140027	/nfs/dbraw/zinc/14/00/27/609140027.db2.gz	QXBCXEANRJBFDN-UHFFFAOYSA-N	-2	3	392.357	-0.232	20	5		GBBDHL