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(N[O-])[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1	ZINC000003873578	204021490	/nfs/dbraw/zinc/02/14/90/204021490.db2.gz	UPCAIRKRFXQRRM-HXUWFJFHSA-N	-1	3	396.468	2.749	10	30		GFEEHM
C[C@H](C#N)NC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2F)ccc1Cl	ZINC000125774676	654801775	/nfs/dbraw/zinc/80/17/75/654801775.db2.gz	LJGUINFBXHGSFC-SNVBAGLBSA-N	-1	3	381.816	2.922	10	30		GFEEHM
CCN(CC)c1ccc(/C=N/[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000004866958	204084034	/nfs/dbraw/zinc/08/40/34/204084034.db2.gz	VXXSSODKNLNCPH-QGOAFFKASA-N	-1	3	376.438	2.753	10	30		GFEEHM
COC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)c1ccccc1	ZINC000183433891	552309129	/nfs/dbraw/zinc/30/91/29/552309129.db2.gz	YZEAAZTWFWVFPI-OAHLLOKOSA-N	-1	3	378.837	2.794	10	30		GFEEHM
CC(C)C[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C)C#N)c(Cl)cc1Cl	ZINC000125751450	654801507	/nfs/dbraw/zinc/80/15/07/654801507.db2.gz	WODPNAUVTGYEQP-SECBINFHSA-N	-1	3	378.281	2.570	10	30		GFEEHM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CCCCN2Cc2ccccc2)s1	ZINC000379700128	563514839	/nfs/dbraw/zinc/51/48/39/563514839.db2.gz	RLDGEXMUPLVWMY-INIZCTEOSA-N	-1	3	375.519	2.953	10	30		GFEEHM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CCCCN2Cc2ccccc2)s1	ZINC000379700134	563514354	/nfs/dbraw/zinc/51/43/54/563514354.db2.gz	RLDGEXMUPLVWMY-MRXNPFEDSA-N	-1	3	375.519	2.953	10	30		GFEEHM
Cc1cc(Br)c(S(=O)(=O)[N-][C@H](C)C#N)cc1Br	ZINC000127303104	551339780	/nfs/dbraw/zinc/33/97/80/551339780.db2.gz	HRSWWYMKAJKYHY-SSDOTTSWSA-N	-1	3	382.077	2.710	10	30		GFEEHM
C[C@H](C#N)S(=O)(=O)c1ccc([N-]S(=O)(=O)/C=C/c2ccccc2)cc1	ZINC000192130026	655402734	/nfs/dbraw/zinc/40/27/34/655402734.db2.gz	BQVIENDKZMPXPB-GCZGRYASSA-N	-1	3	376.459	2.785	10	30		GFEEHM
CC[C@@H](C#N)NC(=O)c1cc(S(=O)(=O)[N-]CC(C)C)c(Cl)cc1Cl	ZINC000123601848	551307349	/nfs/dbraw/zinc/30/73/49/551307349.db2.gz	WDXNWXPUWBUOAJ-JTQLQIEISA-N	-1	3	392.308	2.960	10	30		GFEEHM
CCc1nc(C2([N-]S(=O)(=O)c3ccc(Cl)c(C#N)c3)CCCC2)no1	ZINC000177608374	552156005	/nfs/dbraw/zinc/15/60/05/552156005.db2.gz	GDIJLQQIVPADDH-UHFFFAOYSA-N	-1	3	380.857	2.905	10	30		GFEEHM
COC(=O)C[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)c1ccccc1	ZINC000156249212	551518299	/nfs/dbraw/zinc/51/82/99/551518299.db2.gz	QBESAZOJOMXJCG-OAHLLOKOSA-N	-1	3	378.837	2.794	10	30		GFEEHM
CC[C@H](C#N)[N-]S(=O)(=O)c1cc(Br)ccc1Br	ZINC000040363155	551134516	/nfs/dbraw/zinc/13/45/16/551134516.db2.gz	NEVJWGRWGBOCBQ-MRVPVSSYSA-N	-1	3	382.077	2.792	10	30		GFEEHM
COC(=O)[C@]([O-])(c1ccc(N(C)C(=O)O/N=C(/C)Cl)cc1)C(F)(F)F	ZINC000095676409	524006999	/nfs/dbraw/zinc/00/69/99/524006999.db2.gz	DBWBCXKDTBZQQT-OPCBQMRQSA-N	-1	3	382.722	2.755	10	30		GFEEHM
COCCOCc1cn(Cc2ccc(F)cc2)c2cnc(C(=O)N(C)[O-])cc12	ZINC000035859564	221833895	/nfs/dbraw/zinc/83/38/95/221833895.db2.gz	SOCNLKDSYACLEQ-UHFFFAOYSA-N	-1	3	387.411	2.848	10	30		GFEEHM
N#Cc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1	ZINC000028466970	206044352	/nfs/dbraw/zinc/04/43/52/206044352.db2.gz	NYWHQALDXIKBLQ-VKJFTORMSA-N	-1	3	389.333	2.662	10	30		GFEEHM
CCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c([O-])c1	ZINC000004962426	520323299	/nfs/dbraw/zinc/32/32/99/520323299.db2.gz	XUKHMMAZCOYVDC-WOJGMQOQSA-N	-1	3	393.421	2.710	10	30		GFEEHM
O=C(CCCC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N[O-]	ZINC000036475749	205018243	/nfs/dbraw/zinc/01/82/43/205018243.db2.gz	XHWFWAWCHFDPAQ-UHFFFAOYSA-N	-1	3	376.478	2.916	10	30		GFEEHM
COC(=O)C[C@@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)c1ccccc1	ZINC000186158102	552380468	/nfs/dbraw/zinc/38/04/68/552380468.db2.gz	SIBZLJNWVRURCB-OAHLLOKOSA-N	-1	3	378.837	2.794	10	30		GFEEHM
CCc1nc(C2([N-]S(=O)(=O)c3ccc(C#N)c(Cl)c3)CCCC2)no1	ZINC000177606309	552155762	/nfs/dbraw/zinc/15/57/62/552155762.db2.gz	QFMYUNNKEUYORD-UHFFFAOYSA-N	-1	3	380.857	2.905	10	30		GFEEHM
COC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)c1ccccc1	ZINC000183433871	552309116	/nfs/dbraw/zinc/30/91/16/552309116.db2.gz	YZEAAZTWFWVFPI-HNNXBMFYSA-N	-1	3	378.837	2.794	10	30		GFEEHM
C[C@H](C#N)NC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000068925648	551194058	/nfs/dbraw/zinc/19/40/58/551194058.db2.gz	FNIZWIUELNOXST-SNVBAGLBSA-N	-1	3	381.816	2.922	10	30		GFEEHM
COC(=O)[C@@]([O-])(c1ccc(N(C)C(=O)O/N=C(/C)Cl)cc1)C(F)(F)F	ZINC000095676410	523827552	/nfs/dbraw/zinc/82/75/52/523827552.db2.gz	DBWBCXKDTBZQQT-YPPWBJDHSA-N	-1	3	382.722	2.755	10	30		GFEEHM
COC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)c1ccccc1	ZINC000156248844	551518359	/nfs/dbraw/zinc/51/83/59/551518359.db2.gz	YWHNAJBTSHQJPZ-HNNXBMFYSA-N	-1	3	378.837	2.794	10	30		GFEEHM
COC(=O)C[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)c1ccccc1	ZINC000156249071	551518131	/nfs/dbraw/zinc/51/81/31/551518131.db2.gz	QBESAZOJOMXJCG-HNNXBMFYSA-N	-1	3	378.837	2.794	10	30		GFEEHM
C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc([O-])cc3O)C(=O)C2=CO1	ZINC000008682227	221049358	/nfs/dbraw/zinc/04/93/58/221049358.db2.gz	ZLULUXWJVBHEMS-KTBYTZPXSA-N	-1	3	382.368	2.774	10	30	in-vitro	GFEEHM
N#Cc1ccc(Cl)cc1NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000301280258	563399056	/nfs/dbraw/zinc/39/90/56/563399056.db2.gz	NWBVEEXSMCPXQG-UHFFFAOYSA-N	-1	3	380.813	2.510	10	30		GFEEHM
CC[C@H](C#N)[N-]S(=O)(=O)c1ccc(Br)cc1Br	ZINC000160800992	551585815	/nfs/dbraw/zinc/58/58/15/551585815.db2.gz	MEFGGXFVUVMZRT-MRVPVSSYSA-N	-1	3	382.077	2.792	10	30		GFEEHM
COC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1C#N)c1ccccc1	ZINC000156248956	551518431	/nfs/dbraw/zinc/51/84/31/551518431.db2.gz	YWHNAJBTSHQJPZ-OAHLLOKOSA-N	-1	3	378.837	2.794	10	30		GFEEHM
CCn1c2ccc(C(=O)Nc3nnc(-c4ccccn4)[n-]3)cc2nc(C)c1=O	ZINC000053525113	222011009	/nfs/dbraw/zinc/01/10/09/222011009.db2.gz	VFXBZGYSOTZMFS-UHFFFAOYSA-N	-1	3	375.392	2.541	10	30		GFEEHM
CCn1c2ccc(C(=O)Nc3nc(-c4ccccn4)n[n-]3)cc2nc(C)c1=O	ZINC000053525113	222011012	/nfs/dbraw/zinc/01/10/12/222011012.db2.gz	VFXBZGYSOTZMFS-UHFFFAOYSA-N	-1	3	375.392	2.541	10	30		GFEEHM
CCn1c2ccc(C(=O)Nc3n[n-]c(-c4ccccn4)n3)cc2nc(C)c1=O	ZINC000053525113	222011016	/nfs/dbraw/zinc/01/10/16/222011016.db2.gz	VFXBZGYSOTZMFS-UHFFFAOYSA-N	-1	3	375.392	2.541	10	30		GFEEHM
COCC/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c([O-])c1O	ZINC000012564250	522831185	/nfs/dbraw/zinc/83/11/85/522831185.db2.gz	RFMNRVRJCACEGK-PZFQXLDKSA-N	-1	3	391.474	2.824	10	30		GFEEHM
C[C@@H](C#N)S(=O)(=O)c1ccc([N-]S(=O)(=O)/C=C/c2ccccc2)cc1	ZINC000192130020	655402764	/nfs/dbraw/zinc/40/27/64/655402764.db2.gz	BQVIENDKZMPXPB-GETOMWPZSA-N	-1	3	376.459	2.785	10	30		GFEEHM