smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CC[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1F)C(=O)[O-]	ZINC000161828314	959197801	/nfs/dbraw/zinc/19/78/01/959197801.db2.gz	WWMMDZBCVZSHKW-SECBINFHSA-N	-2	3	350.165	1.343	10	30		FDEEHL
CCCCCCCCCC(=O)NCCN(CCOCC(=O)[O-])CC(=O)[O-]	ZINC000100051320	525210617	/nfs/dbraw/zinc/21/06/17/525210617.db2.gz	DZIRUQQVMIQYMV-UHFFFAOYSA-N	-2	3	374.478	1.731	10	30		FDEEHL
COc1ccc(Br)c2c1[N-]C(=O)/C2=N\OCCCC(=O)[O-]	ZINC000042750261	205098542	/nfs/dbraw/zinc/09/85/42/205098542.db2.gz	NVSAHHUMWQIRJE-UHFFFAOYSA-N	-2	3	357.160	1.995	10	30		FDEEHL
C#CC[C@H](COC)[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000716818233	977858165	/nfs/dbraw/zinc/85/81/65/977858165.db2.gz	HTNYUKLFSAEAOK-SSDOTTSWSA-N	-2	3	366.189	1.057	10	30		FDEEHL
CCC[C@@H]([N-]S(=O)(=O)c1sccc1Br)/C(N)=N/[O-]	ZINC000042524623	205095879	/nfs/dbraw/zinc/09/58/79/205095879.db2.gz	MYFKZEXMWGPIPU-SSDOTTSWSA-N	-2	3	356.267	1.704	10	30		FDEEHL
C=CC[C@@H]([N-]S(=O)(=O)c1ccc(Br)cc1F)C(=O)[O-]	ZINC000161828581	672013355	/nfs/dbraw/zinc/01/33/55/672013355.db2.gz	YJIZPABBENQPCB-SECBINFHSA-N	-2	3	352.181	1.896	10	30		FDEEHL
C#C[C@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br)C(C)C	ZINC000305917494	963160593	/nfs/dbraw/zinc/16/05/93/963160593.db2.gz	HAUGNXHNKBQDPM-ZETCQYMHSA-N	-2	3	350.190	1.676	10	30		FDEEHL
C#CC[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1F)C(=O)[O-]	ZINC000161828180	959197477	/nfs/dbraw/zinc/19/74/77/959197477.db2.gz	WWMMDZBCVZSHKW-VIFPVBQESA-N	-2	3	350.165	1.343	10	30		FDEEHL
C#CC[C@@H](COC)[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000716818235	977857751	/nfs/dbraw/zinc/85/77/51/977857751.db2.gz	HTNYUKLFSAEAOK-ZETCQYMHSA-N	-2	3	366.189	1.057	10	30		FDEEHL
C=CCC[C@@H](CO)[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000321174637	970749513	/nfs/dbraw/zinc/74/95/13/970749513.db2.gz	YKHVGCRKTOIIOV-ZETCQYMHSA-N	-2	3	368.205	1.346	10	30		FDEEHL
C=CCC[C@H](CO)[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000321174635	970749540	/nfs/dbraw/zinc/74/95/40/970749540.db2.gz	YKHVGCRKTOIIOV-SSDOTTSWSA-N	-2	3	368.205	1.346	10	30		FDEEHL
C=CCOCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000691864531	976385573	/nfs/dbraw/zinc/38/55/73/976385573.db2.gz	CETXVZNHXJXPIO-UHFFFAOYSA-N	-2	3	368.205	1.611	10	30		FDEEHL
C#CC[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1Br)C(=O)[O-]	ZINC000381870228	971783799	/nfs/dbraw/zinc/78/37/99/971783799.db2.gz	WIKKJTZRMKDWCZ-SECBINFHSA-N	-2	3	366.620	1.857	10	30		FDEEHL
C#C[C@](C)(CC)[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000384188268	971915257	/nfs/dbraw/zinc/91/52/57/971915257.db2.gz	UHZXKWCNHNXRAG-LLVKDONJSA-N	-2	3	350.190	1.821	10	30		FDEEHL
[O-]c1c(Br)cc(Br)cc1CN=Nc1nn[n-]n1	ZINC000100923735	206135546	/nfs/dbraw/zinc/13/55/46/206135546.db2.gz	FXNAZQUHZWNLPM-QDEBKDIKSA-N	-2	3	361.985	1.876	10	30		FDEEHL
C[S@+](CCCCc1ccccc1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000028862404	519253546	/nfs/dbraw/zinc/25/35/46/519253546.db2.gz	AHAAXNKKMANTQS-QFIPXVFZSA-O	-3	3	369.336	1.939	10	30		FDEEHL
C#C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br)C(C)C	ZINC000305917493	963161297	/nfs/dbraw/zinc/16/12/97/963161297.db2.gz	HAUGNXHNKBQDPM-SSDOTTSWSA-N	-2	3	350.190	1.676	10	30		FDEEHL
C#C[C@@](C)(CC)[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000384188269	971915453	/nfs/dbraw/zinc/91/54/53/971915453.db2.gz	UHZXKWCNHNXRAG-NSHDSACASA-N	-2	3	350.190	1.821	10	30		FDEEHL
C[S@@+](CCCCc1ccccc1)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000028862402	519253421	/nfs/dbraw/zinc/25/34/21/519253421.db2.gz	AHAAXNKKMANTQS-JOCHJYFZSA-O	-3	3	369.336	1.939	10	30		FDEEHL
CC[C@@](C)([N-]S(=O)(=O)c1sccc1Br)/C(N)=N/[O-]	ZINC000042524631	208294670	/nfs/dbraw/zinc/29/46/70/208294670.db2.gz	CFHHWVREYZYKDL-SECBINFHSA-N	-2	3	356.267	1.704	10	30		FDEEHL
C#CC[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1Br)C(=O)[O-]	ZINC000381870230	971784890	/nfs/dbraw/zinc/78/48/90/971784890.db2.gz	WIKKJTZRMKDWCZ-VIFPVBQESA-N	-2	3	366.620	1.857	10	30		FDEEHL
C=CC[C@H]([N-]S(=O)(=O)c1ccc(Br)cc1F)C(=O)[O-]	ZINC000161828461	672013391	/nfs/dbraw/zinc/01/33/91/672013391.db2.gz	YJIZPABBENQPCB-VIFPVBQESA-N	-2	3	352.181	1.896	10	30		FDEEHL