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)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)c1C	ZINC000028862716	563066966	/nfs/dbraw/zinc/06/69/66/563066966.db2.gz	XBFJAKXVWDTTGL-UHFFFAOYSA-N	0	0	429.469	3.741	10	10		IHCERN
O=C(CN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1ccc(O)cc1	ZINC000016922600	569166371	/nfs/dbraw/zinc/16/63/71/569166371.db2.gz	NACSJDKJYLZZAK-DHDCSXOGSA-N	0	0	436.461	3.834	10	10		IHCERN
COC(=O)c1ccc(NCN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)cc1	ZINC000003467966	555936243	/nfs/dbraw/zinc/93/62/43/555936243.db2.gz	OWKDFPLVFADCNG-WQRHYEAKSA-N	0	0	444.534	3.761	10	10		IHCERN
CC(C)(C)OC(=O)Nc1cc(C(=O)C(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)ccn1	ZINC000536553487	568929194	/nfs/dbraw/zinc/92/91/94/568929194.db2.gz	SQSOTPQWQJHINT-HNNXBMFYSA-N	0	0	433.505	3.828	10	10		IHCERN
CCOCCCNC(=O)c1ccc2ccnc(N3CCN(c4ccc(OC)cc4)CC3)c2c1	ZINC000065002032	556830673	/nfs/dbraw/zinc/83/06/73/556830673.db2.gz	PKPHZNUPHCRQQX-UHFFFAOYSA-N	0	0	448.567	3.726	10	10		IHCERN
COc1cccc(N2CCN(CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c1	ZINC000052969072	563140942	/nfs/dbraw/zinc/14/09/42/563140942.db2.gz	LYAUICDWKQJAGX-VWLOTQADSA-N	0	0	437.584	3.579	10	10		IHCERN
O=C(CN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1ccccc1O	ZINC000016922608	569166389	/nfs/dbraw/zinc/16/63/89/569166389.db2.gz	VKMUZCOVNGJMDR-DHDCSXOGSA-N	0	0	436.461	3.834	10	10		IHCERN
CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C	ZINC000028862739	563066959	/nfs/dbraw/zinc/06/69/59/563066959.db2.gz	JLSDKKLXTTULIL-UHFFFAOYSA-N	0	0	441.505	3.611	10	10		IHCERN
O=C(CN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S)Nc1cccc(O)c1	ZINC000016922604	569166388	/nfs/dbraw/zinc/16/63/88/569166388.db2.gz	XSEGCLJXSVHJFS-NVNXTCNLSA-N	0	0	436.461	3.834	10	10		IHCERN
CC(C)(C)OC(=O)Nc1cc(C(=O)C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)ccn1	ZINC000536553493	568929286	/nfs/dbraw/zinc/92/92/86/568929286.db2.gz	SQSOTPQWQJHINT-OAHLLOKOSA-N	0	0	433.505	3.828	10	10		IHCERN
O=C1/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC(=S)N1Cc1ccccc1	ZINC000033410780	526938614	/nfs/dbraw/zinc/93/86/14/526938614.db2.gz	IFUSIEUDUZJKSI-UYRXBGFRSA-N	0	0	441.534	3.833	10	10		IHCERN
COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c1	ZINC000013803905	563008202	/nfs/dbraw/zinc/00/82/02/563008202.db2.gz	LYAUICDWKQJAGX-RUZDIDTESA-N	0	0	437.584	3.579	10	10		IHCERN
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(N3CCCC3)nc12	ZINC000033458382	525452427	/nfs/dbraw/zinc/45/24/27/525452427.db2.gz	BVFGUOVSORMADL-GHRIWEEISA-N	0	0	440.594	3.747	10	10		IHCERN
COc1cc(OC)c(OC)cc1/C=C1/SC(=S)N(CCOc2ccccc2)C1=O	ZINC000022079486	522816363	/nfs/dbraw/zinc/81/63/63/522816363.db2.gz	OPQZEDHKYGVPFG-XDHOZWIPSA-N	0	0	431.535	3.993	10	10		IHCERN
CN(C)c1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(F)cc2F)cc1	ZINC000020215708	556999530	/nfs/dbraw/zinc/99/95/30/556999530.db2.gz	VVYLCMZMXITKQN-UHFFFAOYSA-N	0	0	448.583	3.952	10	10		IHCERN
CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccco3)SC2=S)cc1	ZINC000035640539	521493203	/nfs/dbraw/zinc/49/32/03/521493203.db2.gz	MWIPLEZCCYUUBD-VBKFSLOCSA-N	0	0	430.507	3.686	10	10		IHCERN
O=C1/C(=C\c2ccccc2C(F)(F)F)SC(=S)N1N1C(=O)[C@@H]2CCCC[C@@H]2C1=O	ZINC000033535309	526945755	/nfs/dbraw/zinc/94/57/55/526945755.db2.gz	BEVQWIKXPPOJJL-BHZZPZCXSA-N	0	0	440.468	3.997	10	10		IHCERN
O=C1Nc2ccc(Br)cc2/C1=C1\SC(=S)N(Nc2ccccc2)C1=O	ZINC000033930041	527089082	/nfs/dbraw/zinc/08/90/82/527089082.db2.gz	VRSOUBIUZBSLFZ-BUHFOSPRSA-N	0	0	432.324	4.000	10	10		IHCERN
COc1ccc(N2CCN(C(=O)C(=Cc3ccc(C)cc3)Sc3nnc(C)[nH]3)CC2)cc1	ZINC000048513354	556700197	/nfs/dbraw/zinc/70/01/97/556700197.db2.gz	OBKCGLQNHVHWQE-CJLVFECKSA-N	0	0	449.580	3.912	10	10		IHCERN
CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C	ZINC000028862741	563066972	/nfs/dbraw/zinc/06/69/72/563066972.db2.gz	JHFJUTDFARDTFO-UHFFFAOYSA-N	0	0	429.469	3.741	10	10		IHCERN
CCCCOC/C=C/c1cc(OC)c2c(c1)O[C@@H](c1cc(O)c(O)c(OC)c1)[C@H](CO)O2	ZINC000096023773	569258556	/nfs/dbraw/zinc/25/85/56/569258556.db2.gz	NTORNAZMXIYGGB-KCPIHVOLSA-N	0	0	446.496	3.818	10	10		IHCERN
CC(C)CNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccco2)C1=O	ZINC000033710638	519749666	/nfs/dbraw/zinc/74/96/66/519749666.db2.gz	OWFGBJQAKZVSFG-MHWRWJLKSA-N	0	0	440.550	3.757	10	10		IHCERN
Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1ccc2c(c1)OCO2	ZINC000003504147	562936357	/nfs/dbraw/zinc/93/63/57/562936357.db2.gz	LPDLLWDFVQRIQB-UHFFFAOYSA-N	0	0	433.493	3.774	10	10		IHCERN
Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1-c1ccc(Br)cc1	ZINC000008687752	562963041	/nfs/dbraw/zinc/96/30/41/562963041.db2.gz	BOBOQOZIWKFLMD-UHFFFAOYSA-N	0	0	429.270	3.585	10	10	aggregator	IHCERN
CC(C)CNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C2CCCC2)C1=O	ZINC000033351721	519749669	/nfs/dbraw/zinc/74/96/69/519749669.db2.gz	UJPSHWNCGRXGTH-LFIBNONCSA-N	0	0	428.583	3.906	10	10		IHCERN