smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(c4cccc(C)c4)C3=O)c2C)cc1	ZINC000033342729	521461619	/nfs/dbraw/zinc/46/16/19/521461619.db2.gz	SANIQQFTPAHRDJ-HAHDFKILSA-N	0	1	487.581	5.251	10	10		JKCEMN
COc1ccc(OC)c2c(C)cc(-c3cc4c(c(OC)c3)OCCN(Cc3ccccc3O)C4)nc12	ZINC000020472138	524920571	/nfs/dbraw/zinc/92/05/71/524920571.db2.gz	DCDCTBJNWMGETD-UHFFFAOYSA-N	0	1	486.568	5.336	10	10		JKCEMN
Cc1ccccc1NC(=O)c1cc2ccccc2c(N=Nc2ccc(Cl)cc2[N+](=O)[O-])c1O	ZINC000306147305	570178875	/nfs/dbraw/zinc/17/88/75/570178875.db2.gz	WXHYPQWKGYEJKW-UHFFFAOYSA-N	0	1	460.877	7.083	10	10		JKCEMN
CC1CCN(S(=O)(=O)c2ccc(N=Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc2)CC1	ZINC000012403407	521030229	/nfs/dbraw/zinc/03/02/29/521030229.db2.gz	YNAUKMCILHUYFW-DQSJHHFOSA-N	0	1	471.667	6.823	10	10		JKCEMN
COc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccc5ccccc5c4)cc3)C(=O)NC2=S)cc1	ZINC000008711724	569596048	/nfs/dbraw/zinc/59/60/48/569596048.db2.gz	GWIZLNNQDVQQCB-YZSQISJMSA-N	0	1	494.572	6.099	10	10		JKCEMN
Cc1c(Cl)cccc1N1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC1=S	ZINC000001134584	194041333	/nfs/dbraw/zinc/04/13/33/194041333.db2.gz	SSUKZCDRWXQDAF-LFIBNONCSA-N	0	1	467.890	5.488	10	10		JKCEMN
COc1cc(C=C2C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1OC	ZINC000059144248	195393079	/nfs/dbraw/zinc/39/30/79/195393079.db2.gz	HPPREJPOTPWSHK-CXUHLZMHSA-N	0	1	489.391	5.261	10	10		JKCEMN
CC(C)(C)c1cc(N=Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(O)c(C(C)(C)C)c1	ZINC000012403406	518990549	/nfs/dbraw/zinc/99/05/49/518990549.db2.gz	RXXQHGDOAMMMCM-RQZHXJHFSA-N	0	1	457.640	6.577	10	10		JKCEMN
COc1cc(Cl)c(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OC	ZINC000033317984	522505314	/nfs/dbraw/zinc/50/53/14/522505314.db2.gz	VWBJVLLUFSQEPE-POHAHGRESA-N	0	1	471.749	5.336	10	10		JKCEMN
CN(Cc1ccccc1)S(=O)(=O)c1ccc(N=Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1	ZINC000012403399	523346613	/nfs/dbraw/zinc/34/66/13/523346613.db2.gz	AYGUHYCNVCHPEH-QVIHXGFCSA-N	0	1	493.673	7.223	10	10		JKCEMN
CC(C)(C)c1cc(N=Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(O)c(C(C)(C)C)c1	ZINC000012403405	518990521	/nfs/dbraw/zinc/99/05/21/518990521.db2.gz	BCRWQKUJCYNPAL-DQSJHHFOSA-N	0	1	471.667	6.967	10	10		JKCEMN
CC(C)=CCc1c(O)c(O)c(CC=C(C)C)c2c(=O)c3c(O)c4c(cc3oc12)OC(C)(C)C=C4	ZINC000043016594	519444164	/nfs/dbraw/zinc/44/41/64/519444164.db2.gz	RSIYYKNXUHFPPG-UHFFFAOYSA-N	0	1	462.542	6.265	10	10	biogenic	JKCEMN
Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cc(C)cc(C)c1	ZINC000033342719	526090839	/nfs/dbraw/zinc/09/08/39/526090839.db2.gz	DYCUKMDGCQDHOI-UUYOSTAYSA-N	0	1	463.990	6.036	10	10		JKCEMN
O=C1NC(=S)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000001203940	526945157	/nfs/dbraw/zinc/94/51/57/526945157.db2.gz	AWGGUJXPOMWILD-BOPFTXTBSA-N	0	1	498.314	5.289	10	10		JKCEMN
CCc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(C(=O)OC)cc4)c3C)C(=O)NC2=S)cc1	ZINC000020192370	555693287	/nfs/dbraw/zinc/69/32/87/555693287.db2.gz	STFBUSVLPOMWNS-HAHDFKILSA-N	0	1	487.581	5.115	10	10		JKCEMN
CCOc1ccc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(OCC)c1	ZINC000033317808	520849565	/nfs/dbraw/zinc/84/95/65/520849565.db2.gz	FQSQESLDDOOAAS-UVTDQMKNSA-N	0	1	465.358	5.462	10	10		JKCEMN
COc1ccc(O)c(CN2CCOc3c(cc(-c4cc(C)c5cccc(OC)c5n4)cc3OC)C2)c1	ZINC000014995300	524746845	/nfs/dbraw/zinc/74/68/45/524746845.db2.gz	FYJJAHATISQEAK-UHFFFAOYSA-N	0	1	486.568	5.336	10	10		JKCEMN
CC(C)(C)c1cc(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(O)c(C(C)(C)C)c1	ZINC000012403408	518990433	/nfs/dbraw/zinc/99/04/33/518990433.db2.gz	KQLIBHQYWQLLSK-QPLCGJKRSA-N	0	1	459.612	5.424	10	10		JKCEMN
CCN(c1ccccc1)S(=O)(=O)c1ccc(N=Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1	ZINC000012403400	521498336	/nfs/dbraw/zinc/49/83/36/521498336.db2.gz	RMEKJHXJLSWXCF-QVIHXGFCSA-N	0	1	493.673	7.618	10	10		JKCEMN