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](NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)[O-]	ZINC000274875216	530130735	/nfs/dbraw/zinc/13/07/35/530130735.db2.gz	BQASBGDGRXGQNL-LURJTMIESA-N	-2	0	376.299	-0.428	20	5		GBBDRL
O=C([O-])C[C@@H](NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)[O-]	ZINC000274875218	530131220	/nfs/dbraw/zinc/13/12/20/530131220.db2.gz	BQASBGDGRXGQNL-ZCFIWIBFSA-N	-2	0	376.299	-0.428	20	5		GBBDRL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000274900375	530235031	/nfs/dbraw/zinc/23/50/31/530235031.db2.gz	HXOYSBBXLKZYLN-MRVPVSSYSA-N	-2	0	376.299	-0.412	20	5		GBBDRL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000274900376	530302409	/nfs/dbraw/zinc/30/24/09/530302409.db2.gz	HXOYSBBXLKZYLN-QMMMGPOBSA-N	-2	0	376.299	-0.412	20	5		GBBDRL
O=C([O-])[C@@H]1CC(=O)N(CC[N-]S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C1	ZINC000274940777	530130800	/nfs/dbraw/zinc/13/08/00/530130800.db2.gz	GGVFRDGHALZTEP-MRVPVSSYSA-N	-2	0	375.334	-0.055	20	5		GBBDRL
O=C([O-])[C@H]1CC(=O)N(CC[N-]S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])C1	ZINC000274940778	530318632	/nfs/dbraw/zinc/31/86/32/530318632.db2.gz	GGVFRDGHALZTEP-QMMMGPOBSA-N	-2	0	375.334	-0.055	20	5		GBBDRL
CCS(=O)(=O)NCCS(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C(=O)[O-]	ZINC000274956301	530357295	/nfs/dbraw/zinc/35/72/95/530357295.db2.gz	UFOXUPMTEADGSO-UHFFFAOYSA-N	-2	0	381.388	-0.026	20	5		GBBDRL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)NC[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000274991312	1072230037	/nfs/dbraw/zinc/23/00/37/1072230037.db2.gz	MVWQLRQXAGNFLL-SSDOTTSWSA-N	-2	0	390.326	-0.165	20	5		GBBDRL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)NC[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000274991314	1072230169	/nfs/dbraw/zinc/23/01/69/1072230169.db2.gz	MVWQLRQXAGNFLL-ZETCQYMHSA-N	-2	0	390.326	-0.165	20	5		GBBDRL
O=C([O-])CN(CC(=O)[O-])S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000275006608	530459281	/nfs/dbraw/zinc/45/92/81/530459281.db2.gz	PAOBXCBLYOWMKM-UHFFFAOYSA-N	-2	0	376.299	-0.474	20	5		GBBDRL
COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000275142430	1072252870	/nfs/dbraw/zinc/25/28/70/1072252870.db2.gz	XAFSZJHRYZRIFG-VIFPVBQESA-N	-2	0	390.326	-0.022	20	5		GBBDRL
O=C([O-])CC[C@H](NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)[O-]	ZINC000275154936	1072252464	/nfs/dbraw/zinc/25/24/64/1072252464.db2.gz	ZGLJLMPEKUBVMZ-ZETCQYMHSA-N	-2	0	390.326	-0.038	20	5		GBBDRL
COC(=O)Nc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1[N+](=O)[O-]	ZINC000277189146	1072281016	/nfs/dbraw/zinc/28/10/16/1072281016.db2.gz	DATVOQQOQFOHJG-MRVPVSSYSA-N	-2	0	391.314	-0.021	20	5		GBBDRL
COC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1[N+](=O)[O-]	ZINC000277189156	1072280964	/nfs/dbraw/zinc/28/09/64/1072280964.db2.gz	DATVOQQOQFOHJG-QMMMGPOBSA-N	-2	0	391.314	-0.021	20	5		GBBDRL
COC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])cc1[N+](=O)[O-]	ZINC000277201641	1072282523	/nfs/dbraw/zinc/28/25/23/1072282523.db2.gz	FLNNQRRBDBZDBG-UHFFFAOYSA-N	-2	0	391.314	-0.067	20	5		GBBDRL
Cn1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C(=O)[O-])c(=O)n(C)c1=O	ZINC000547871818	1072298251	/nfs/dbraw/zinc/29/82/51/1072298251.db2.gz	JINIYILAIIHKJX-UHFFFAOYSA-N	-2	0	384.326	-0.509	20	5		GBBDRL
Cn1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C(=O)[O-])c(=O)n(C)c1=O	ZINC000548591147	1072293850	/nfs/dbraw/zinc/29/38/50/1072293850.db2.gz	DVMVTBLBRSIQDB-UHFFFAOYSA-N	-2	0	384.326	-0.509	20	5		GBBDRL
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]CCc2nc(CC(=O)[O-])cs2)n1	ZINC000600652534	530136507	/nfs/dbraw/zinc/13/65/07/530136507.db2.gz	VWANYPVYHFWFKG-UHFFFAOYSA-N	-2	0	375.388	-0.067	20	5		GBBDRL
CC(C)(C(=O)[N-]S(=O)(=O)N1CCC(C(=O)[O-])CC1)n1cc([N+](=O)[O-])cn1	ZINC000736223804	599904959	/nfs/dbraw/zinc/90/49/59/599904959.db2.gz	QRMKOZLADHDUOS-UHFFFAOYSA-N	-2	0	389.390	-0.316	20	5		GBBDRL
CS(=O)(=O)c1cc(C(=O)[N-]S(=O)(=O)CCCC(=O)[O-])cc([N+](=O)[O-])c1	ZINC000738167871	600463373	/nfs/dbraw/zinc/46/33/73/600463373.db2.gz	ILLBOMXNEMDKCT-UHFFFAOYSA-N	-2	0	394.383	-0.077	20	5		GBBDRL
O=C([O-])C1CCN(S(=O)(=O)[N-]C(=O)CCn2cc([N+](=O)[O-])cn2)CC1	ZINC000739269074	600756624	/nfs/dbraw/zinc/75/66/24/600756624.db2.gz	RSYZTPOGFSFBMJ-UHFFFAOYSA-N	-2	0	375.363	-0.661	20	5		GBBDRL
COc1ccc(S(=O)(=O)[N-]C(=O)COCCNC(=O)[O-])c([N+](=O)[O-])c1	ZINC000739934324	602675729	/nfs/dbraw/zinc/67/57/29/602675729.db2.gz	WYPYKPBZRLRHGO-UHFFFAOYSA-N	-2	0	377.331	-0.308	20	5		GBBDRL
O=C([O-])N1CCN(CC(=O)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C(=O)C1	ZINC000740368280	603144312	/nfs/dbraw/zinc/14/43/12/603144312.db2.gz	KJLCSLSKWWDWOX-UHFFFAOYSA-N	-2	0	386.342	-0.778	20	5		GBBDRL
O=C(CN1CCN(C(=O)[O-])CC1=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])cs1	ZINC000740368321	603145584	/nfs/dbraw/zinc/14/55/84/603145584.db2.gz	KTLRQAJHOMAFOA-UHFFFAOYSA-N	-2	0	392.371	-0.717	20	5		GBBDRL
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cnn(CCO)c2)c1-c1nnn[n-]1	ZINC000823648335	607156158	/nfs/dbraw/zinc/15/61/58/607156158.db2.gz	UYVYTOLECNMCLR-UHFFFAOYSA-N	-2	0	380.346	-0.236	20	5		GBBDRL
CC(C)(C(=O)[N-]S(=O)(=O)[C@@H]1CCN(C(=O)[O-])C1)n1cc([N+](=O)[O-])cn1	ZINC000823743396	605281977	/nfs/dbraw/zinc/28/19/77/605281977.db2.gz	DRSTVHMJAHYJAF-SECBINFHSA-N	-2	0	375.363	-0.275	20	5		GBBDRL
CC(C)(C(=O)[N-]S(=O)(=O)[C@H]1CCN(C(=O)[O-])C1)n1cc([N+](=O)[O-])cn1	ZINC000823743397	605282054	/nfs/dbraw/zinc/28/20/54/605282054.db2.gz	DRSTVHMJAHYJAF-VIFPVBQESA-N	-2	0	375.363	-0.275	20	5		GBBDRL
COCCN(CC(=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1	ZINC000826157790	608010574	/nfs/dbraw/zinc/01/05/74/608010574.db2.gz	MAIMEXKEWMMRAS-UHFFFAOYSA-N	-2	0	386.346	-0.503	20	5		GBBDRL
O=C([O-])[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)CCO1	ZINC000826461144	608011376	/nfs/dbraw/zinc/01/13/76/608011376.db2.gz	HXFYTBSJOJURIL-MRVPVSSYSA-N	-2	0	384.330	-0.751	20	5		GBBDRL
O=C([O-])[C@@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)CCO1	ZINC000826461145	608011334	/nfs/dbraw/zinc/01/13/34/608011334.db2.gz	HXFYTBSJOJURIL-QMMMGPOBSA-N	-2	0	384.330	-0.751	20	5		GBBDRL
COc1cc(S(=O)(=O)[N-]C(=O)[C@H]2CN(C(=O)[O-])CCO2)ccc1[N+](=O)[O-]	ZINC000829217213	605088349	/nfs/dbraw/zinc/08/83/49/605088349.db2.gz	KVSSBNJEHNHMSM-LLVKDONJSA-N	-2	0	389.342	-0.213	20	5		GBBDRL
COc1cc(S(=O)(=O)[N-]C(=O)[C@@H]2CN(C(=O)[O-])CCO2)ccc1[N+](=O)[O-]	ZINC000829217214	605088491	/nfs/dbraw/zinc/08/84/91/605088491.db2.gz	KVSSBNJEHNHMSM-NSHDSACASA-N	-2	0	389.342	-0.213	20	5		GBBDRL
COc1cc(S(=O)(=O)[N-]C(=O)COCCNC(=O)[O-])ccc1[N+](=O)[O-]	ZINC000829217242	604738339	/nfs/dbraw/zinc/73/83/39/604738339.db2.gz	LYNIJCOVCITINI-UHFFFAOYSA-N	-2	0	377.331	-0.308	20	5		GBBDRL
COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CN(C(=O)[O-])CCO2)c([N+](=O)[O-])c1	ZINC000829507297	604383322	/nfs/dbraw/zinc/38/33/22/604383322.db2.gz	RSLJXRPKECPQEU-JTQLQIEISA-N	-2	0	389.342	-0.213	20	5		GBBDRL
COc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CN(C(=O)[O-])CCO2)c([N+](=O)[O-])c1	ZINC000829507298	604383132	/nfs/dbraw/zinc/38/31/32/604383132.db2.gz	RSLJXRPKECPQEU-SNVBAGLBSA-N	-2	0	389.342	-0.213	20	5		GBBDRL
CN(C)C(=O)Cn1cnc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2[N+](=O)[O-])n1	ZINC000830557280	600983650	/nfs/dbraw/zinc/98/36/50/600983650.db2.gz	SOLRJJXKBAOXKW-UHFFFAOYSA-N	-2	0	398.357	-0.227	20	5		GBBDRL
Cc1nc([N+](=O)[O-])cn1CCC(=O)[N-]S(=O)(=O)[C@@H]1CCN(C(=O)[O-])C1	ZINC000830780515	605280526	/nfs/dbraw/zinc/28/05/26/605280526.db2.gz	SPNRUZOCEQONOT-SECBINFHSA-N	-2	0	375.363	-0.312	20	5		GBBDRL
Cc1nc([N+](=O)[O-])cn1CCC(=O)[N-]S(=O)(=O)[C@H]1CCN(C(=O)[O-])C1	ZINC000830780516	605280598	/nfs/dbraw/zinc/28/05/98/605280598.db2.gz	SPNRUZOCEQONOT-VIFPVBQESA-N	-2	0	375.363	-0.312	20	5		GBBDRL
Cc1nn(CCC(=O)[N-]S(=O)(=O)[C@H]2CCN(C(=O)[O-])C2)c(C)c1[N+](=O)[O-]	ZINC000830871117	605282858	/nfs/dbraw/zinc/28/28/58/605282858.db2.gz	QLXQDTTWMGWDQY-JTQLQIEISA-N	-2	0	389.390	-0.003	20	5		GBBDRL
Cc1nn(CCC(=O)[N-]S(=O)(=O)[C@@H]2CCN(C(=O)[O-])C2)c(C)c1[N+](=O)[O-]	ZINC000830871118	605282920	/nfs/dbraw/zinc/28/29/20/605282920.db2.gz	QLXQDTTWMGWDQY-SNVBAGLBSA-N	-2	0	389.390	-0.003	20	5		GBBDRL
O=C(CN(C[C@H]1CCCO1)C(=O)[O-])[N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1	ZINC000831473933	604212939	/nfs/dbraw/zinc/21/29/39/604212939.db2.gz	IIQAAEVACIVAML-SECBINFHSA-N	-2	0	388.358	-0.046	20	5		GBBDRL
O=C(CN(C[C@@H]1CCCO1)C(=O)[O-])[N-]S(=O)(=O)c1ccc([N+](=O)[O-])nc1	ZINC000831473936	604212962	/nfs/dbraw/zinc/21/29/62/604212962.db2.gz	IIQAAEVACIVAML-VIFPVBQESA-N	-2	0	388.358	-0.046	20	5		GBBDRL
O=C([O-])N1CCO[C@@H](C(=O)[N-]S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C1	ZINC000831747646	605089416	/nfs/dbraw/zinc/08/94/16/605089416.db2.gz	JQECKMXRFDHJNI-GFCCVEGCSA-N	-2	0	387.370	-0.038	20	5		GBBDRL
O=C([O-])N1CCO[C@H](C(=O)[N-]S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C1	ZINC000831747647	605089364	/nfs/dbraw/zinc/08/93/64/605089364.db2.gz	JQECKMXRFDHJNI-LBPRGKRZSA-N	-2	0	387.370	-0.038	20	5		GBBDRL
O=C([O-])N1CCO[C@@H](C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)C1	ZINC000831747928	605269619	/nfs/dbraw/zinc/26/96/19/605269619.db2.gz	OUGVPAOPXNOUHF-SECBINFHSA-N	-2	0	377.306	-0.082	20	5		GBBDRL
O=C([O-])N1CCO[C@H](C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)C1	ZINC000831747929	605269780	/nfs/dbraw/zinc/26/97/80/605269780.db2.gz	OUGVPAOPXNOUHF-VIFPVBQESA-N	-2	0	377.306	-0.082	20	5		GBBDRL
O=C([O-])N1CCO[C@H](C(=O)[N-]S(=O)(=O)c2cc(F)cc([N+](=O)[O-])c2)C1	ZINC000831748320	604388365	/nfs/dbraw/zinc/38/83/65/604388365.db2.gz	YOEPUFLWWXORFK-JTQLQIEISA-N	-2	0	377.306	-0.082	20	5		GBBDRL
O=C([O-])N1CCO[C@@H](C(=O)[N-]S(=O)(=O)c2cc(F)cc([N+](=O)[O-])c2)C1	ZINC000831748321	604388408	/nfs/dbraw/zinc/38/84/08/604388408.db2.gz	YOEPUFLWWXORFK-SNVBAGLBSA-N	-2	0	377.306	-0.082	20	5		GBBDRL
O=C([O-])Cn1cnc([N-]S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)n1	ZINC000833277588	600988832	/nfs/dbraw/zinc/98/88/32/600988832.db2.gz	UTISVZOYPGJDEM-UHFFFAOYSA-N	-2	0	385.314	-0.157	20	5		GBBDRL
O=C([O-])N1CCO[C@@H](C(=O)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1	ZINC000834051316	605913663	/nfs/dbraw/zinc/91/36/63/605913663.db2.gz	OSJDACFQRIOXDV-MRVPVSSYSA-N	-2	0	377.306	-0.082	20	5		GBBDRL
O=C([O-])N1CCO[C@H](C(=O)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1	ZINC000834051317	605913676	/nfs/dbraw/zinc/91/36/76/605913676.db2.gz	OSJDACFQRIOXDV-QMMMGPOBSA-N	-2	0	377.306	-0.082	20	5		GBBDRL
O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000852958541	969302918	/nfs/dbraw/zinc/30/29/18/969302918.db2.gz	NLMBZKFLKGMRNK-PSASIEDQSA-N	-2	0	393.278	-0.086	20	5		GBBDRL
O=C([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000852958542	969303063	/nfs/dbraw/zinc/30/30/63/969303063.db2.gz	NLMBZKFLKGMRNK-SCZZXKLOSA-N	-2	0	393.278	-0.086	20	5		GBBDRL
O=C([O-])[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000852958543	969303106	/nfs/dbraw/zinc/30/31/06/969303106.db2.gz	NLMBZKFLKGMRNK-WCBMZHEXSA-N	-2	0	393.278	-0.086	20	5		GBBDRL
O=C([O-])[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000852958544	969303188	/nfs/dbraw/zinc/30/31/88/969303188.db2.gz	NLMBZKFLKGMRNK-WPRPVWTQSA-N	-2	0	393.278	-0.086	20	5		GBBDRL
O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cn1ccc([N+](=O)[O-])n1	ZINC000852958767	955895306	/nfs/dbraw/zinc/89/53/06/955895306.db2.gz	RYZZHYLROVZCKD-GMSGAONNSA-N	-2	0	393.278	-0.086	20	5		GBBDRL
O=C([O-])[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cn1ccc([N+](=O)[O-])n1	ZINC000852958768	955895328	/nfs/dbraw/zinc/89/53/28/955895328.db2.gz	RYZZHYLROVZCKD-OIBJUYFYSA-N	-2	0	393.278	-0.086	20	5		GBBDRL
O=C([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cn1ccc([N+](=O)[O-])n1	ZINC000852958769	955895778	/nfs/dbraw/zinc/89/57/78/955895778.db2.gz	RYZZHYLROVZCKD-XCBNKYQSSA-N	-2	0	393.278	-0.086	20	5		GBBDRL
O=C([O-])[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cn1ccc([N+](=O)[O-])n1	ZINC000852958770	955895923	/nfs/dbraw/zinc/89/59/23/955895923.db2.gz	RYZZHYLROVZCKD-XVKPBYJWSA-N	-2	0	393.278	-0.086	20	5		GBBDRL
Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C(=O)C(C)(C)[N-]C(=O)C(F)(F)F)n1	ZINC000861326992	638237285	/nfs/dbraw/zinc/23/72/85/638237285.db2.gz	ROPHQECPWVUMGM-UHFFFAOYSA-N	-2	0	387.296	-0.410	20	5		GBBDRL