smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](C#N)S(=O)(=O)Nc1sc2c(c1C(=O)[O-])CCC2	ZINC000088469056	185252040	/nfs/dbraw/zinc/25/20/40/185252040.db2.gz	JSHHZINAVGJFBD-ZETCQYMHSA-N	-1	2	314.388	1.979	10	30		DDEELM
N#CC1c2c(cc(Cl)cc2Cl)C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071681729	191007162	/nfs/dbraw/zinc/00/71/62/191007162.db2.gz	JOVZIGUDJKJWLD-BDAKNGLRSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#C[C@@H]1c2c(cc(Cl)cc2Cl)C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071681729	191007164	/nfs/dbraw/zinc/00/71/64/191007164.db2.gz	JOVZIGUDJKJWLD-BDAKNGLRSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#Cc1ccc(S(=O)(=O)Nc2ncccc2C(=O)[O-])cc1	ZINC000110992060	194378334	/nfs/dbraw/zinc/37/83/34/194378334.db2.gz	QOOFOOCTFUQDEQ-UHFFFAOYSA-N	-1	2	303.299	1.452	10	30		DDEELM
COc1cc2c(c(OC)c1OC)[C@@H](C#N)N([C@@H](C)C(=O)[O-])C2=O	ZINC000071682235	191006876	/nfs/dbraw/zinc/00/68/76/191006876.db2.gz	TUGUNNCSUUKQMO-IONNQARKSA-N	-1	2	320.301	1.206	10	30		DDEELM
N#CC1c2c(cc(Cl)cc2Cl)C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071681732	191006797	/nfs/dbraw/zinc/00/67/97/191006797.db2.gz	JOVZIGUDJKJWLD-RKDXNWHRSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#C[C@@H]1c2c(cc(Cl)cc2Cl)C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071681732	191006799	/nfs/dbraw/zinc/00/67/99/191006799.db2.gz	JOVZIGUDJKJWLD-RKDXNWHRSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#CCS(=O)(=O)Nc1sc2c(c1C(=O)[O-])CCCC2	ZINC000088469041	185251968	/nfs/dbraw/zinc/25/19/68/185251968.db2.gz	GGFPXMFZWZIKDX-UHFFFAOYSA-N	-1	2	300.361	1.590	10	30		DDEELM
CC[C@@H](C#N)S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)[O-]	ZINC000088472248	185252319	/nfs/dbraw/zinc/25/23/19/185252319.db2.gz	MDAMEPHPKOSBLC-QMMMGPOBSA-N	-1	2	313.291	1.337	10	30		DDEELM
COc1cc2c(c(OC)c1OC)[C@H](C#N)N(CCC(=O)[O-])C2=O	ZINC000071682242	191006488	/nfs/dbraw/zinc/00/64/88/191006488.db2.gz	PZXMUCRHDCADEF-VIFPVBQESA-N	-1	2	320.301	1.208	10	30		DDEELM
COc1cc2c(c(OC)c1OC)[C@@H](C#N)N(CCC(=O)[O-])C2=O	ZINC000071682243	191007159	/nfs/dbraw/zinc/00/71/59/191007159.db2.gz	PZXMUCRHDCADEF-SECBINFHSA-N	-1	2	320.301	1.208	10	30		DDEELM
CC[C@H](C#N)S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)[O-]	ZINC000088472249	185252114	/nfs/dbraw/zinc/25/21/14/185252114.db2.gz	MDAMEPHPKOSBLC-MRVPVSSYSA-N	-1	2	313.291	1.337	10	30		DDEELM
Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(C#N)cn1	ZINC000109420228	194261877	/nfs/dbraw/zinc/26/18/77/194261877.db2.gz	WSAJBTHHXUJXCD-UHFFFAOYSA-N	-1	2	323.355	1.822	10	30		DDEELM
Cc1ccccc1S(=O)(=O)Nc1ncc(C#CC[NH3+])s1	ZINC000088716538	185263111	/nfs/dbraw/zinc/26/31/11/185263111.db2.gz	UNOJYTSQOVCPGN-UHFFFAOYSA-N	-1	2	307.400	1.563	10	30		DDEELM
COc1cc2c(c(OC)c1OC)[C@@H](C#N)N([C@H](C)C(=O)[O-])C2=O	ZINC000071682237	191007077	/nfs/dbraw/zinc/00/70/77/191007077.db2.gz	TUGUNNCSUUKQMO-VXNVDRBHSA-N	-1	2	320.301	1.206	10	30		DDEELM
N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071681497	191007575	/nfs/dbraw/zinc/00/75/75/191007575.db2.gz	SZDJWLVAMRWRGY-YUMQZZPRSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#C[C@H]1c2c(c(Cl)ccc2Cl)C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071681497	191007577	/nfs/dbraw/zinc/00/75/77/191007577.db2.gz	SZDJWLVAMRWRGY-YUMQZZPRSA-N	-1	2	315.112	1.459	10	30		DDEELM
Cc1ccc(C#N)cc1S(=O)(=O)Nc1cc(C(=O)[O-])n[nH]1	ZINC000080672581	192181539	/nfs/dbraw/zinc/18/15/39/192181539.db2.gz	KIAWMFDHPXFSPN-UHFFFAOYSA-N	-1	2	306.303	1.089	10	30		DDEELM
N#Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])n2)cc1	ZINC000110935383	194371530	/nfs/dbraw/zinc/37/15/30/194371530.db2.gz	DDMUVGYRMUYUIJ-UHFFFAOYSA-N	-1	2	303.299	1.452	10	30		DDEELM
C[C@H](C#N)S(=O)(=O)Nc1sc2c(c1C(=O)[O-])CCC2	ZINC000088469046	185252099	/nfs/dbraw/zinc/25/20/99/185252099.db2.gz	JRPUTESVMSJTAE-ZCFIWIBFSA-N	-1	2	300.361	1.589	10	30		DDEELM
N#Cc1ccc(NS(=O)(=O)CCCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000096600982	185384430	/nfs/dbraw/zinc/38/44/30/185384430.db2.gz	GBIUJICXXHBDBW-UHFFFAOYSA-N	-1	2	313.291	1.073	10	30		DDEELM
N#Cc1ccc(O)c(I)c1CC(=O)[O-]	ZINC000306552083	409776665	/nfs/dbraw/zinc/77/66/65/409776665.db2.gz	ARMGZOOGILBZQB-UHFFFAOYSA-N	-1	2	303.055	1.496	10	30		DDEELM
N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071681500	191006891	/nfs/dbraw/zinc/00/68/91/191006891.db2.gz	SZDJWLVAMRWRGY-JGVFFNPUSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#C[C@H]1c2c(c(Cl)ccc2Cl)C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071681500	191006893	/nfs/dbraw/zinc/00/68/93/191006893.db2.gz	SZDJWLVAMRWRGY-JGVFFNPUSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#Cc1cccc(S(=O)(=O)Nc2cccc(C(=O)[O-])n2)c1	ZINC000110935508	194371541	/nfs/dbraw/zinc/37/15/41/194371541.db2.gz	LYMLLRKDEXUHCE-UHFFFAOYSA-N	-1	2	303.299	1.452	10	30		DDEELM
N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071681501	191006686	/nfs/dbraw/zinc/00/66/86/191006686.db2.gz	SZDJWLVAMRWRGY-HTQZYQBOSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#C[C@@H]1c2c(c(Cl)ccc2Cl)C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071681501	191006688	/nfs/dbraw/zinc/00/66/88/191006688.db2.gz	SZDJWLVAMRWRGY-HTQZYQBOSA-N	-1	2	315.112	1.459	10	30		DDEELM
COc1ccc(/C=C/C(=O)[O-])cc1NS(=O)(=O)[C@H](C)C#N	ZINC000088486646	185253029	/nfs/dbraw/zinc/25/30/29/185253029.db2.gz	KTSUPYRVKMFDAC-OTQAPUNGSA-N	-1	2	310.331	1.447	10	30		DDEELM
N#Cc1ccccc1S(=O)(=O)Nc1ncccc1C(=O)[O-]	ZINC000110992107	194378116	/nfs/dbraw/zinc/37/81/16/194378116.db2.gz	ZXFFDBSJGQYKQF-UHFFFAOYSA-N	-1	2	303.299	1.452	10	30		DDEELM
Cc1sc(NS(=O)(=O)N(C)CCC(=O)[O-])c(C#N)c1C	ZINC000088767775	185264643	/nfs/dbraw/zinc/26/46/43/185264643.db2.gz	OPLGJYCVJVXBPC-UHFFFAOYSA-N	-1	2	317.392	1.300	10	30		DDEELM
N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071681498	191007775	/nfs/dbraw/zinc/00/77/75/191007775.db2.gz	SZDJWLVAMRWRGY-SFYZADRCSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#C[C@@H]1c2c(c(Cl)ccc2Cl)C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071681498	191007776	/nfs/dbraw/zinc/00/77/76/191007776.db2.gz	SZDJWLVAMRWRGY-SFYZADRCSA-N	-1	2	315.112	1.459	10	30		DDEELM
NC(O)=NS(=O)(=O)c1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000071709169	191010498	/nfs/dbraw/zinc/01/04/98/191010498.db2.gz	LFVNIVVLBNOIHS-UHFFFAOYSA-N	-1	2	320.326	1.613	10	30		DDEELM
C[C@@H](C#N)S(=O)(=O)Nc1sc2c(c1C(=O)[O-])CCCC2	ZINC000088469038	185252047	/nfs/dbraw/zinc/25/20/47/185252047.db2.gz	XBRCFGVBGBMRRS-ZETCQYMHSA-N	-1	2	314.388	1.979	10	30		DDEELM
N#Cc1cccc(S(=O)(=O)Nc2ncccc2C(=O)[O-])c1	ZINC000110992110	194378485	/nfs/dbraw/zinc/37/84/85/194378485.db2.gz	IDARSSXZIPZCIO-UHFFFAOYSA-N	-1	2	303.299	1.452	10	30		DDEELM
COc1cc2c(c(OC)c1OC)[C@H](C#N)N([C@@H](C)C(=O)[O-])C2=O	ZINC000071682239	191007503	/nfs/dbraw/zinc/00/75/03/191007503.db2.gz	TUGUNNCSUUKQMO-CBAPKCEASA-N	-1	2	320.301	1.206	10	30		DDEELM
CC[C@H](C#N)S(=O)(=O)Nc1sc2c(c1C(=O)[O-])CCC2	ZINC000088469058	185251961	/nfs/dbraw/zinc/25/19/61/185251961.db2.gz	JSHHZINAVGJFBD-SSDOTTSWSA-N	-1	2	314.388	1.979	10	30		DDEELM
COc1ccc(/C=C/C(=O)[O-])cc1NS(=O)(=O)[C@@H](C)C#N	ZINC000088486645	185253258	/nfs/dbraw/zinc/25/32/58/185253258.db2.gz	KTSUPYRVKMFDAC-DNQSNQRASA-N	-1	2	310.331	1.447	10	30		DDEELM
C[C@H](C#N)S(=O)(=O)Nc1sc2c(c1C(=O)[O-])CCCC2	ZINC000088469039	185252064	/nfs/dbraw/zinc/25/20/64/185252064.db2.gz	XBRCFGVBGBMRRS-SSDOTTSWSA-N	-1	2	314.388	1.979	10	30		DDEELM
N#Cc1ccccc1S(=O)(=O)Nc1cncc(C(=O)[O-])c1	ZINC000062946983	184261841	/nfs/dbraw/zinc/26/18/41/184261841.db2.gz	RLLSXACRTYLWMY-UHFFFAOYSA-N	-1	2	303.299	1.452	10	30		DDEELM
N#Cc1cccc(NS(=O)(=O)c2ccc(C(=O)[O-])cn2)c1	ZINC000111785062	185635852	/nfs/dbraw/zinc/63/58/52/185635852.db2.gz	COCNXVSXMRNKHE-UHFFFAOYSA-N	-1	2	303.299	1.452	10	30		DDEELM
COc1cc2c(c(OC)c1OC)[C@H](C#N)N([C@H](C)C(=O)[O-])C2=O	ZINC000071682241	191006353	/nfs/dbraw/zinc/00/63/53/191006353.db2.gz	TUGUNNCSUUKQMO-APPZFPTMSA-N	-1	2	320.301	1.206	10	30		DDEELM
NC(O)=NS(=O)(=O)c1ccc(-c2cccc(C(=O)[O-])c2)cc1	ZINC000071709168	191010441	/nfs/dbraw/zinc/01/04/41/191010441.db2.gz	VFMPCAPCZMOMDV-UHFFFAOYSA-N	-1	2	320.326	1.613	10	30		DDEELM
C[C@@H](C#N)S(=O)(=O)Nc1sc2c(c1C(=O)[O-])CCC2	ZINC000088469044	185252090	/nfs/dbraw/zinc/25/20/90/185252090.db2.gz	JRPUTESVMSJTAE-LURJTMIESA-N	-1	2	300.361	1.589	10	30		DDEELM
NC(O)=NS(=O)(=O)c1ccc(-c2cncc(C(=O)[O-])c2)cc1	ZINC000071709180	191010582	/nfs/dbraw/zinc/01/05/82/191010582.db2.gz	JZFDOWSFTKNIMU-UHFFFAOYSA-N	-1	2	321.314	1.008	10	30		DDEELM
N#Cc1ccccc1S(=O)(=O)Nc1cccc(C(=O)[O-])n1	ZINC000110935449	194371006	/nfs/dbraw/zinc/37/10/06/194371006.db2.gz	YAXANBJSSPLMEB-UHFFFAOYSA-N	-1	2	303.299	1.452	10	30		DDEELM
N#CC1c2c(cc(Cl)cc2Cl)C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071681734	191007288	/nfs/dbraw/zinc/00/72/88/191007288.db2.gz	JOVZIGUDJKJWLD-DTWKUNHWSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#C[C@H]1c2c(cc(Cl)cc2Cl)C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071681734	191007290	/nfs/dbraw/zinc/00/72/90/191007290.db2.gz	JOVZIGUDJKJWLD-DTWKUNHWSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#CC1c2c(cc(Cl)cc2Cl)C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071681731	191007215	/nfs/dbraw/zinc/00/72/15/191007215.db2.gz	JOVZIGUDJKJWLD-IUCAKERBSA-N	-1	2	315.112	1.459	10	30		DDEELM
N#C[C@H]1c2c(cc(Cl)cc2Cl)C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071681731	191007217	/nfs/dbraw/zinc/00/72/17/191007217.db2.gz	JOVZIGUDJKJWLD-IUCAKERBSA-N	-1	2	315.112	1.459	10	30		DDEELM