smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Clc1cccc(-c2nc3ccccc3c3[nH+]c4ccccc4n32)c1	ZINC000000044895	209388474	/nfs/dbraw/zinc/38/84/74/209388474.db2.gz	MGUJDCIIWBQINJ-UHFFFAOYSA-N	1	2	329.790	5.356	50	5		EKBALO
Clc1ccc(-c2nc3ccccc3c3[nH+]c4ccccc4n32)cc1	ZINC000000255845	563989538	/nfs/dbraw/zinc/98/95/38/563989538.db2.gz	RIWUKOKYYDOJSC-UHFFFAOYSA-N	1	2	329.790	5.356	50	5		EKBALO
Clc1ccccc1-c1nc2ccccc2c2[nH+]c3ccccc3n21	ZINC000000261917	563268042	/nfs/dbraw/zinc/26/80/42/563268042.db2.gz	LYNSDQPITKSTQY-UHFFFAOYSA-N	1	2	329.790	5.356	50	5		EKBALO
CC1(C)CC(/C=C/c2ccc([N+](=O)[O-])cc2)=[NH+]c2ccccc2S1	ZINC000001069771	564054291	/nfs/dbraw/zinc/05/42/91/564054291.db2.gz	YQVQVKNMFPJZAZ-JXMROGBWSA-N	1	2	338.432	5.655	50	5		EKBALO
CCn1c(-c2ccc(C)cc2)cn2c3ccc4ccccc4c3[nH+]c21	ZINC000001277832	564062879	/nfs/dbraw/zinc/06/28/79/564062879.db2.gz	KZYIPCZMSIKEIQ-UHFFFAOYSA-N	1	2	325.415	5.438	50	5		EKBALO
Cc1cc(Nc2ccc3ccccc3c2)[nH+]c2ccc3ccccc3c12	ZINC000003132414	564051558	/nfs/dbraw/zinc/05/15/58/564051558.db2.gz	AMFSMUQIFRVWAX-UHFFFAOYSA-N	1	2	334.422	6.593	50	5		EKBALO
O=[N+]([O-])c1ccc(/C=C/c2[nH+]c(-c3ccccc3)c3ccccn23)cc1	ZINC000004158368	210133685	/nfs/dbraw/zinc/13/36/85/210133685.db2.gz	QCJTXKYXDBVRMY-SDNWHVSQSA-N	1	2	341.370	5.080	50	5		EKBALO
O=[N+]([O-])c1cccc(/C=C/c2[nH+]c(-c3ccccc3)c3ccccn23)c1	ZINC000004417888	210191251	/nfs/dbraw/zinc/19/12/51/210191251.db2.gz	ONVPJPMLBTWVOI-OUKQBFOZSA-N	1	2	341.370	5.080	50	5		EKBALO
CCN(CC)c1ccc(-c2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000004522658	210213162	/nfs/dbraw/zinc/21/31/62/210213162.db2.gz	FPERIPSRXFQOJD-UHFFFAOYSA-N	1	2	326.443	5.901	50	5		EKBALO
COc1ccc2[nH+]c3cc(Cl)ccc3c(Oc3ccccc3)c2c1	ZINC000005488391	563534723	/nfs/dbraw/zinc/53/47/23/563534723.db2.gz	CKWITQOQGJPKOE-UHFFFAOYSA-N	1	2	335.790	5.842	50	5		EKBALO
O=[N+]([O-])c1cc(Nc2cc[nH+]c3ccc(Cl)cc23)ccc1Cl	ZINC000032604920	202229121	/nfs/dbraw/zinc/22/91/21/202229121.db2.gz	IFKJSVCVMRZTBT-UHFFFAOYSA-N	1	2	334.162	5.193	50	5		EKBALO
O=[N+]([O-])c1ccc(O)c(/C=C/c2c3ccccc3[nH+]c3ccccc23)c1	ZINC000036020470	213056738	/nfs/dbraw/zinc/05/67/38/213056738.db2.gz	VFMKHLFAYKOSTF-PKNBQFBNSA-N	1	2	342.354	5.172	50	5		EKBALO
C[C@@H](c1ccc(Cl)cc1Cl)[N@@H+](C)Cc1csc([N+](=O)[O-])c1	ZINC000040149685	564168390	/nfs/dbraw/zinc/16/83/90/564168390.db2.gz	BEOCKGCZLWGNAE-VIFPVBQESA-N	1	2	345.251	5.156	50	5		EKBALO
C[C@@H](c1ccc(Cl)cc1Cl)[N@H+](C)Cc1csc([N+](=O)[O-])c1	ZINC000040149685	564168389	/nfs/dbraw/zinc/16/83/89/564168389.db2.gz	BEOCKGCZLWGNAE-VIFPVBQESA-N	1	2	345.251	5.156	50	5		EKBALO
C[C@H](c1ccc(Cl)cc1Cl)[N@@H+](C)Cc1csc([N+](=O)[O-])c1	ZINC000040149686	564168378	/nfs/dbraw/zinc/16/83/78/564168378.db2.gz	BEOCKGCZLWGNAE-SECBINFHSA-N	1	2	345.251	5.156	50	5		EKBALO
C[C@H](c1ccc(Cl)cc1Cl)[N@H+](C)Cc1csc([N+](=O)[O-])c1	ZINC000040149686	564168377	/nfs/dbraw/zinc/16/83/77/564168377.db2.gz	BEOCKGCZLWGNAE-SECBINFHSA-N	1	2	345.251	5.156	50	5		EKBALO
Brc1ccc(-c2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000114194636	564032961	/nfs/dbraw/zinc/03/29/61/564032961.db2.gz	KGWGFYSRASGBKP-UHFFFAOYSA-N	1	2	334.216	5.818	50	5		EKBALO