smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc(CN2CCCN(Cc3cc(Br)cc(C)c3O)CC2)no1	ZINC000183394828	552307875	/nfs/dbraw/zinc/30/78/75/552307875.db2.gz	KWLAFXIYJPRDSU-UHFFFAOYSA-N	0	1	395.301	2.862	10	10		GFCEMN
COC(=O)c1c(C)c2c(cc1O)cc1c(c2O)C(=O)c2c(O)cc(O)cc2C1=O	ZINC000004654706	560199044	/nfs/dbraw/zinc/19/90/44/560199044.db2.gz	RQYUIUSZANHVJK-UHFFFAOYSA-N	0	1	394.335	2.533	10	10	in-vitro	GFCEMN
COC(=O)c1ccccc1NC=C1C(=O)NC(=S)N(c2ccccc2C)C1=O	ZINC000006694429	204192289	/nfs/dbraw/zinc/19/22/89/204192289.db2.gz	KEXMOZFOBHUNSF-KAMYIIQDSA-N	0	1	395.440	2.525	10	10		GFCEMN
Cc1nc(CN2CCC[N@@H+](Cc3cc(Br)ccc3O)CC2)no1	ZINC000179214217	552187508	/nfs/dbraw/zinc/18/75/08/552187508.db2.gz	OHOLLLDCXGXVEU-UHFFFAOYSA-N	0	1	381.274	2.554	10	10		GFCEMN
Cc1noc([C@H](C)N2CCN(Cc3cccc(Br)c3O)CC2)n1	ZINC000121304405	655349131	/nfs/dbraw/zinc/34/91/31/655349131.db2.gz	NNHLZGUVPZGALZ-NSHDSACASA-N	0	1	381.274	2.725	10	10		GFCEMN
CCc1noc([C@@H](C)N2CCN(Cc3cccc(Br)c3O)CC2)n1	ZINC000121394599	655349600	/nfs/dbraw/zinc/34/96/00/655349600.db2.gz	AMBFDSWZZINUPS-GFCCVEGCSA-N	0	1	395.301	2.979	10	10		GFCEMN
COc1ccc(N2CCN(Cc3ccc(N4CCNC4=O)cc3)[C@H](C)C2)cc1	ZINC000072158645	136167283	/nfs/dbraw/zinc/16/72/83/136167283.db2.gz	MOXXCKVHOLHDKE-QGZVFWFLSA-N	0	1	380.492	2.936	10	10		GFCEMN
Cc1noc([C@@H](C)N2CCN(Cc3cccc(Br)c3O)CC2)n1	ZINC000121304245	655349093	/nfs/dbraw/zinc/34/90/93/655349093.db2.gz	NNHLZGUVPZGALZ-LLVKDONJSA-N	0	1	381.274	2.725	10	10		GFCEMN
Cc1cc(C)n(C[C@H]2CN(Cc3cccc(Br)c3O)CCO2)n1	ZINC000122604563	654740387	/nfs/dbraw/zinc/74/03/87/654740387.db2.gz	UIKZSMBDEPPGMY-OAHLLOKOSA-N	0	1	380.286	2.869	10	10		GFCEMN
COc1ccc(N2CCN(Cc3ccc(N4CCNC4=O)cc3)[C@@H](C)C2)cc1	ZINC000072158646	136167200	/nfs/dbraw/zinc/16/72/00/136167200.db2.gz	MOXXCKVHOLHDKE-KRWDZBQOSA-N	0	1	380.492	2.936	10	10		GFCEMN
CCOCCN1CCN(Cc2cc(Br)cc(OC)c2O)C[C@H]1C	ZINC000245808171	655428608	/nfs/dbraw/zinc/42/86/08/655428608.db2.gz	YXIQGSLYZNUXED-CYBMUJFWSA-N	0	1	387.318	2.706	10	10		GFCEMN
CCc1nc([C@H]2CN(Cc3cc(Br)cc(C)c3O)CCO2)n[nH]1	ZINC000183415666	552308734	/nfs/dbraw/zinc/30/87/34/552308734.db2.gz	OCSGWMABWCHFJP-CYBMUJFWSA-N	0	1	381.274	2.717	10	10		GFCEMN
CCOCCN1CCN(Cc2cc(Br)cc(OC)c2O)C[C@@H]1C	ZINC000120868894	677398092	/nfs/dbraw/zinc/39/80/92/677398092.db2.gz	YXIQGSLYZNUXED-ZDUSSCGKSA-N	0	1	387.318	2.706	10	10		GFCEMN
CCc1nc([C@@H]2CN(Cc3cc(Br)cc(C)c3O)CCO2)n[nH]1	ZINC000183415646	552308752	/nfs/dbraw/zinc/30/87/52/552308752.db2.gz	OCSGWMABWCHFJP-ZDUSSCGKSA-N	0	1	381.274	2.717	10	10		GFCEMN
Cc1cc(C)n(C[C@@H]2CN(Cc3cccc(Br)c3O)CCO2)n1	ZINC000122604355	654740418	/nfs/dbraw/zinc/74/04/18/654740418.db2.gz	UIKZSMBDEPPGMY-HNNXBMFYSA-N	0	1	380.286	2.869	10	10		GFCEMN
CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)cc3)C(=O)NC2=S)cc1	ZINC000005907130	570461605	/nfs/dbraw/zinc/46/16/05/570461605.db2.gz	HUDHFQSMKHHDHM-ATVHPVEESA-N	0	1	382.441	2.925	10	10		GFCEMN
CCc1noc([C@H](C)N2CCN(Cc3cccc(Br)c3O)CC2)n1	ZINC000121394738	655349553	/nfs/dbraw/zinc/34/95/53/655349553.db2.gz	AMBFDSWZZINUPS-LBPRGKRZSA-N	0	1	395.301	2.979	10	10		GFCEMN
O=C1C=C([O-])C(C[NH+]2CCCCC2)=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12	ZINC000033839143	206303155	/nfs/dbraw/zinc/30/31/55/206303155.db2.gz	DQYMTHDGRAVMQY-UHFFFAOYSA-N	0	1	399.399	2.974	10	10		GFCEMN
Cc1ccc(N2CCC[N@@H+](Cc3cccc(Br)c3[O-])CC2)nn1	ZINC000093271960	655017995	/nfs/dbraw/zinc/01/79/95/655017995.db2.gz	FGRSJIRGUPZCPU-UHFFFAOYSA-N	0	1	377.286	2.965	10	10		GFCEMN
CC[C@H]1CN(Cc2cc(Br)cc(OC)c2O)CC[N@H+]1CCOC	ZINC000120919249	677398435	/nfs/dbraw/zinc/39/84/35/677398435.db2.gz	SLGDTJSMTSISHI-HNNXBMFYSA-N	0	1	387.318	2.706	10	10		GFCEMN
CCOc1ccnc(N2CCN(Cc3cccc(Br)c3O)CC2)n1	ZINC000121511035	677399620	/nfs/dbraw/zinc/39/96/20/677399620.db2.gz	VWFZULLOEHOMCW-UHFFFAOYSA-N	0	1	393.285	2.666	10	10		GFCEMN
C[N@@H+](Cc1cccc(Br)c1[O-])C1CCN(CCn2cccn2)CC1	ZINC000121219494	655348490	/nfs/dbraw/zinc/34/84/90/655348490.db2.gz	SSYNZYLMJYGZBV-UHFFFAOYSA-N	0	1	393.329	2.948	10	10		GFCEMN