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]1C(=O)Nc2cccc3ncn(c32)C1=O	ZINC000001654570	187364791	/nfs/dbraw/zinc/36/47/91/187364791.db2.gz	MIQRDOMWJJADKA-MRVPVSSYSA-N	0	2	241.250	1.821	1	30		BDEFLN
N#C[C@@H]([NH3+])CCSCCCCC(=O)[O-]	ZINC000096928967	181055753	/nfs/dbraw/zinc/05/57/53/181055753.db2.gz	UJNLMABKSWHKOY-QMMMGPOBSA-N	0	2	216.306	1.215	1	30		BDEFLN
CC1=CC(=O)C=C/C1=[NH+]\CCCC(=O)[O-]	ZINC000103195642	168091505	/nfs/dbraw/zinc/09/15/05/168091505.db2.gz	DSCINKQIMPVTCC-ZRDIBKRKSA-N	0	2	207.229	1.377	1	30		BDEFLN
COc1ccc(-c2cc(=O)n(CCC#N)[nH]2)cc1	ZINC000005982036	175030356	/nfs/dbraw/zinc/03/03/56/175030356.db2.gz	NNGLOWXBQWIUHQ-UHFFFAOYSA-N	0	2	243.266	1.766	3	30		BDEFLN
N#Cc1c(C2=CC=CCC2=S)nc(N)[nH]c1=O	ZINC000042922478	188121765	/nfs/dbraw/zinc/12/17/65/188121765.db2.gz	COTQWQXTQRFXJZ-UHFFFAOYSA-N	0	2	244.279	1.349	1	30		BDEFLN
CC1(C)Cc2ccccc2C(/C(=N/O)C(N)=O)=N1	ZINC000096609548	187710643	/nfs/dbraw/zinc/71/06/43/187710643.db2.gz	AEYZGCDFSMSMSP-WJDWOHSUSA-N	0	2	245.282	1.126	2	30		BDEFLN
N#Cc1c(Cc2ccccc2)cc(O)[nH]c1=O	ZINC000103292874	181073099	/nfs/dbraw/zinc/07/30/99/181073099.db2.gz	DVZCBUDCDLDNNP-UHFFFAOYSA-N	0	2	226.235	1.543	1	30		BDEFLN
N#Cc1cc(-c2ccncc2)c(C=NN)[nH]c1=O	ZINC000000006536	181082015	/nfs/dbraw/zinc/08/20/15/181082015.db2.gz	KJRKRHGTENMKAI-FRKPEAEDSA-N	0	2	239.238	1.013	1	30		BDEFLN
Cc1cc(O)c(C(=O)/C=C/c2ccc[nH]2)c(=O)o1	ZINC000096916138	178194134	/nfs/dbraw/zinc/19/41/34/178194134.db2.gz	UKOPVUMACCHHAF-SNAWJCMRSA-N	0	2	245.234	1.878	1	30		BDEFLN
Cc1cccc(C(O)=C2C(=O)CN(C)C2=O)c1	ZINC000103214686	179001813	/nfs/dbraw/zinc/00/18/13/179001813.db2.gz	ZMDOFZZSFBDODD-QXMHVHEDSA-N	0	2	231.251	1.305	1	30		BDEFLN
Cc1ccccc1C(O)=C1C(=O)CN(C)C1=O	ZINC000103213292	179243600	/nfs/dbraw/zinc/24/36/00/179243600.db2.gz	QMGIFRRXANITOF-QXMHVHEDSA-N	0	2	231.251	1.305	1	30		BDEFLN
C/C(=C\[C@@]1(C)SC(O)=C(C)C1=O)CO	ZINC000053007724	168088753	/nfs/dbraw/zinc/08/87/53/168088753.db2.gz	WIXFJGBRGOGUJS-DFVUYQKZSA-N	0	2	214.286	1.789	1	30		BDEFLN
CCOC(=O)[C@@]12C[C@@H]1/C(=N/O)c1ccccc1O2	ZINC000100310085	170263448	/nfs/dbraw/zinc/26/34/48/170263448.db2.gz	FXCTZFMSAHZQTR-AEVOQBFJSA-N	0	2	247.250	1.579	3	30	in-vitro	BDEFLN
C=CCNC(=S)NN=C(C)c1cnccn1	ZINC000026980846	166349664	/nfs/dbraw/zinc/34/96/64/166349664.db2.gz	VUZFTZDWWYQJOE-RIYZIHGNSA-N	0	2	235.316	1.262	1	30		BDEFLN
N#C[C@H]([NH3+])CCSCCCCC(=O)[O-]	ZINC000096928968	181064701	/nfs/dbraw/zinc/06/47/01/181064701.db2.gz	UJNLMABKSWHKOY-MRVPVSSYSA-N	0	2	216.306	1.215	1	30		BDEFLN