smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(OCC[NH+]2CCOCC2)cc1	ZINC000019731839	342955010	/nfs/dbraw/zinc/95/50/10/342955010.db2.gz	ZHFFNLQQANCJEQ-UHFFFAOYSA-N	1	2	222.288	0.980	50	10		BCCALO
COc1ccc(NN=C(C(N)=[NH2+])C(N)=O)cc1	ZINC000008444209	175049789	/nfs/dbraw/zinc/04/97/89/175049789.db2.gz	AFSSXZJBQUPBPV-WWHLIQMBSA-N	1	2	235.247	0.569	50	10		BCCALO
Nc1ccc(OC[C@@H](O)Cn2cc[nH+]c2)cc1	ZINC000004997853	342756355	/nfs/dbraw/zinc/75/63/55/342756355.db2.gz	IPNAHQWRBPXANI-NSHDSACASA-N	1	2	233.271	0.905	50	10		BCCALO
COc1ccc(NN=C(C(N)=[NH2+])C(N)=O)cc1	ZINC000008444212	175049907	/nfs/dbraw/zinc/04/99/07/175049907.db2.gz	AFSSXZJBQUPBPV-AWZIEEHFSA-N	1	2	235.247	0.569	50	10		BCCALO
Cc1ccc[nH+]c1NC=C1C(=O)NC(=O)NC1=O	ZINC000010272051	374285385	/nfs/dbraw/zinc/28/53/85/374285385.db2.gz	JDMIKUJIRAVNLH-UHFFFAOYSA-N	1	2	246.226	0.052	50	10		BCCALO
COc1ccc(N2CC[NH+](CC(N)=O)CC2)cc1	ZINC000055058912	536695992	/nfs/dbraw/zinc/69/59/92/536695992.db2.gz	ULOYWEKSJIMGFD-UHFFFAOYSA-N	1	2	249.314	0.303	50	10		BCCALO
Nc1ccc(C[N@@H+]2CCNC(=O)C2)cc1	ZINC000021959717	343030782	/nfs/dbraw/zinc/03/07/82/343030782.db2.gz	BUNVABGTOMIXBC-UHFFFAOYSA-N	1	2	205.261	0.201	50	10		BCCALO
Nc1ccc(C[N@H+]2CCNC(=O)C2)cc1	ZINC000021959717	343030783	/nfs/dbraw/zinc/03/07/83/343030783.db2.gz	BUNVABGTOMIXBC-UHFFFAOYSA-N	1	2	205.261	0.201	50	10		BCCALO
C[NH+]1CCN(C=C2SC(=S)NC2=O)CC1	ZINC000030783292	173064942	/nfs/dbraw/zinc/06/49/42/173064942.db2.gz	SNZSPENVZYMESC-SREVYHEPSA-N	1	2	243.357	0.223	50	10		BCCALO
C[NH+]1CCN(C=C2SC(=S)NC2=O)CC1	ZINC000002431674	173065617	/nfs/dbraw/zinc/06/56/17/173065617.db2.gz	SNZSPENVZYMESC-VOTSOKGWSA-N	1	2	243.357	0.223	50	10		BCCALO
CNC(=S)NCCSCc1c[nH+]c[nH]1	ZINC000005114039	173315980	/nfs/dbraw/zinc/31/59/80/173315980.db2.gz	XOJHLCFQADZPHU-UHFFFAOYSA-N	1	2	230.362	0.737	50	10	in-vitro	BCCALO
CNC(=S)NCCSCc1c[nH]c[nH+]1	ZINC000005114039	173315982	/nfs/dbraw/zinc/31/59/82/173315982.db2.gz	XOJHLCFQADZPHU-UHFFFAOYSA-N	1	2	230.362	0.737	50	10	in-vitro	BCCALO
Oc1cc2c(cc1C[NH+]1CCOCC1)OCO2	ZINC000028940756	183261834	/nfs/dbraw/zinc/26/18/34/183261834.db2.gz	DVEAMNRQBLPEAZ-UHFFFAOYSA-N	1	2	237.255	0.953	50	10		BCCALO
O=Cc1ccc(O)c(C[NH+]2CCOCC2)c1O	ZINC000014980180	384413287	/nfs/dbraw/zinc/41/32/87/384413287.db2.gz	ZKCRXTHOKDPMQE-UHFFFAOYSA-N	1	2	237.255	0.743	50	10		BCCALO
OCC[NH+]1CCN(Cc2ccccc2O)CC1	ZINC000023281216	183074644	/nfs/dbraw/zinc/07/46/44/183074644.db2.gz	MNOLDPYEKXWJJK-UHFFFAOYSA-N	1	2	236.315	0.502	50	10		BCCALO
Nc1ccc(OC[C@H](O)Cn2cc[nH+]c2)cc1	ZINC000004997852	342756321	/nfs/dbraw/zinc/75/63/21/342756321.db2.gz	IPNAHQWRBPXANI-LLVKDONJSA-N	1	2	233.271	0.905	50	10		BCCALO