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(/C=C\c1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000033678627	527653527	/nfs/dbraw/zinc/65/35/27/527653527.db2.gz	XBONSSBZIFKIAN-HJWRWDBZSA-N	0	2	454.360	4.903	10	0		JJAELN
CCOc1ccc(NC(=O)CS(=O)(=O)c2nc(-c3cccc(OC)c3)[nH]c2-c2ccccc2)cc1	ZINC000006150572	554512134	/nfs/dbraw/zinc/51/21/34/554512134.db2.gz	VKHFJBLJVBBMGI-UHFFFAOYSA-N	0	2	491.569	4.563	10	0		JJAELN
CC(C)(C)c1cc2c(cc1O)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2	ZINC000027425401	563043819	/nfs/dbraw/zinc/04/38/19/563043819.db2.gz	KMCXNGXUURGATQ-SQJMNOBHSA-N	0	2	455.576	4.747	10	0		JJAELN
COc1c(=O)c2c(O)cc(O)cc2oc1-c1cc(CC=C(C)C)c(O)c(CC[C@@H](C)CO)c1	ZINC000084711473	569709605	/nfs/dbraw/zinc/70/96/05/569709605.db2.gz	DJUDTARIJQVMAT-OAHLLOKOSA-N	0	2	454.519	4.655	10	0	biogenic	JJAELN
COc1c(O)c2c(=O)cc(O)cc-2oc1-c1cc(CC=C(C)C)c(O)c(CC[C@@H](C)CO)c1	ZINC000084711473	569709606	/nfs/dbraw/zinc/70/96/06/569709606.db2.gz	DJUDTARIJQVMAT-OAHLLOKOSA-N	0	2	454.519	4.655	10	0	biogenic	JJAELN
C[NH+]1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)[nH+]cc34)cc2)CC1	ZINC000299829706	570177811	/nfs/dbraw/zinc/17/78/11/570177811.db2.gz	LBEJYFVJIPQSNX-SOAUALDESA-N	0	2	488.680	4.534	10	0		JJAELN
O=C(NCc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O	ZINC000004214965	194384937	/nfs/dbraw/zinc/38/49/37/194384937.db2.gz	SHZKJIKDCJBWRD-UHFFFAOYSA-N	0	2	463.951	4.610	10	0	in-man	JJAELN
COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc21	ZINC000215506620	569877301	/nfs/dbraw/zinc/87/73/01/569877301.db2.gz	VSUDRCZPHWUXEW-UHFFFAOYSA-N	0	2	466.466	4.582	10	0		JJAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@]21C	ZINC000031494944	556397953	/nfs/dbraw/zinc/39/79/53/556397953.db2.gz	PXQFFMATXFLUPK-CHKSIUCGSA-N	0	2	490.637	4.913	10	0	endogenous,in-man	JJAELN
CC(C)(C)c1cc2c(cc1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2	ZINC000027425410	563043880	/nfs/dbraw/zinc/04/38/80/563043880.db2.gz	KMCXNGXUURGATQ-PXDATVDWSA-N	0	2	455.576	4.747	10	0		JJAELN
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc([N@@H+]3CC[C@H](C(=O)[O-])C3)c3ccccc23)c1C	ZINC000263620292	570173766	/nfs/dbraw/zinc/17/37/66/570173766.db2.gz	BVYWIQHJXAEJOD-IBGZPJMESA-N	0	2	452.576	4.785	10	0	in-vitro	JJAELN
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc([N@H+]3CC[C@H](C(=O)[O-])C3)c3ccccc23)c1C	ZINC000263620292	570173767	/nfs/dbraw/zinc/17/37/67/570173767.db2.gz	BVYWIQHJXAEJOD-IBGZPJMESA-N	0	2	452.576	4.785	10	0	in-vitro	JJAELN
COCOc1ccc(-c2oc3c(CC=C(C)C)c(OCOC)cc(=O)c-3c(O)c2OCOC)cc1	ZINC000065739952	569676396	/nfs/dbraw/zinc/67/63/96/569676396.db2.gz	PEZYJMSUFWJXLX-UHFFFAOYSA-N	0	2	486.517	4.622	10	0	in-vitro	JJAELN
COc1c(=O)c2c(O)cc(O)cc2oc1-c1cc(CC=C(C)C)c(O)c(CC[C@H](C)CO)c1	ZINC000084711472	569709535	/nfs/dbraw/zinc/70/95/35/569709535.db2.gz	DJUDTARIJQVMAT-HNNXBMFYSA-N	0	2	454.519	4.655	10	0	biogenic	JJAELN
COc1c(O)c2c(=O)cc(O)cc-2oc1-c1cc(CC=C(C)C)c(O)c(CC[C@H](C)CO)c1	ZINC000084711472	569709537	/nfs/dbraw/zinc/70/95/37/569709537.db2.gz	DJUDTARIJQVMAT-HNNXBMFYSA-N	0	2	454.519	4.655	10	0	biogenic	JJAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@@H](C(C)(C)O)CC[C@]21C	ZINC000031494948	574414038	/nfs/dbraw/zinc/41/40/38/574414038.db2.gz	PXQFFMATXFLUPK-LBAZGXEWSA-N	0	2	490.637	4.913	10	0	endogenous,in-man	JJAELN
CC(C)(C)c1cc2c(cc1O)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2	ZINC000027425415	563043846	/nfs/dbraw/zinc/04/38/46/563043846.db2.gz	KMCXNGXUURGATQ-BWKNWUBXSA-N	0	2	455.576	4.747	10	0		JJAELN
CC(C)C[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@]21C	ZINC000031494946	556397909	/nfs/dbraw/zinc/39/79/09/556397909.db2.gz	PXQFFMATXFLUPK-WFKARHRNSA-N	0	2	490.637	4.913	10	0	endogenous,in-man	JJAELN
CC(C)(C)c1cc2c(cc1O)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2	ZINC000027425405	563043856	/nfs/dbraw/zinc/04/38/56/563043856.db2.gz	KMCXNGXUURGATQ-OFVILXPXSA-N	0	2	455.576	4.747	10	0		JJAELN
O=c1ccc2ccc(Oc3cc4ccc(O)c(-c5c(O)ccc6ccc(=O)oc65)c4oc3=O)cc2o1	ZINC000014823902	527487925	/nfs/dbraw/zinc/48/79/25/527487925.db2.gz	GDHDMCIEKMVPIP-UHFFFAOYSA-N	0	2	482.400	4.876	10	0		JJAELN
COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c2c(c(C(=O)C(C)C)c1O)OC(C)(C)C=C2	ZINC000000897931	562919486	/nfs/dbraw/zinc/91/94/86/562919486.db2.gz	BYAZINICHUCWIL-UHFFFAOYSA-N	0	2	470.518	4.642	10	0	biogenic,in-vitro	JJAELN
COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C	ZINC000031166791	290704310	/nfs/dbraw/zinc/70/43/10/290704310.db2.gz	WEGJVZIRVIPNFO-GFNHIPTJSA-N	0	2	472.622	4.690	10	0		JJAELN
CC(C)C[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@]21C	ZINC000039036685	574414447	/nfs/dbraw/zinc/41/44/47/574414447.db2.gz	PXQFFMATXFLUPK-PFKLTMNMSA-N	0	2	490.637	4.913	10	0	endogenous,in-man	JJAELN
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc(Cl)cc3Cl)cc2)no1	ZINC000033306897	525287588	/nfs/dbraw/zinc/28/75/88/525287588.db2.gz	BJZPYXJIIXAMMT-OQFOIZHKSA-N	0	2	452.319	4.743	10	0		JJAELN
O=S(=O)(c1nnn2c3ccsc3c(Nc3nc4ccccc4s3)nc12)c1ccccc1	ZINC000053226389	563205217	/nfs/dbraw/zinc/20/52/17/563205217.db2.gz	RVQMKNRXAFRONW-UHFFFAOYSA-N	0	2	464.557	4.525	10	0		JJAELN
COc1c(=O)cc2oc(-c3cc(CC=C(C)C)c(O)c(CC[C@@H](C)CO)c3)c(OC)c(O)c-2c1O	ZINC000084713617	569709525	/nfs/dbraw/zinc/70/95/25/569709525.db2.gz	HZKQZIBQTUUPIQ-OAHLLOKOSA-N	0	2	484.545	4.664	10	0	biogenic	JJAELN
CCCC(=O)c1c(O)c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c2c1OC(C)(C)C=C2	ZINC000000897912	291540826	/nfs/dbraw/zinc/54/08/26/291540826.db2.gz	KQDGTUWOPKXJII-UHFFFAOYSA-N	0	2	470.518	4.786	10	0	biogenic,in-vitro	JJAELN
COc1c(=O)cc2oc(-c3cc(CC=C(C)C)c(O)c(CC[C@H](C)CO)c3)c(OC)c(O)c-2c1O	ZINC000084713616	569709576	/nfs/dbraw/zinc/70/95/76/569709576.db2.gz	HZKQZIBQTUUPIQ-HNNXBMFYSA-N	0	2	484.545	4.664	10	0	biogenic	JJAELN