smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1c(Br)cc([C@@H]2NC(=O)CC[NH2+]2)cc1Br	ZINC000408736730	231108873	/nfs/dbraw/zinc/10/88/73/231108873.db2.gz	GNRWIFFAXPISPW-LBPRGKRZSA-N	1	2	377.080	2.386	40	10		GECBLO
COc1cccc(C[N@@H+]2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)c1O	ZINC000019567191	531576457	/nfs/dbraw/zinc/57/64/57/531576457.db2.gz	XEDKHXVZFFJPMY-LLVKDONJSA-N	1	2	383.495	2.035	40	10		GECBLO
COc1cccc(C[N@H+]2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)c1O	ZINC000019567191	531576468	/nfs/dbraw/zinc/57/64/68/531576468.db2.gz	XEDKHXVZFFJPMY-LLVKDONJSA-N	1	2	383.495	2.035	40	10		GECBLO
COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc3[nH]c(C)[nH+]c3c2)C1=O	ZINC000408533502	534129299	/nfs/dbraw/zinc/12/92/99/534129299.db2.gz	SSDPFUUDAKYMAT-JLHYYAGUSA-N	1	2	391.387	2.459	40	10		GECBLO
COc1ccc(N2CCN(C(=O)c3ccc(C[NH+]4CCOCC4)cc3)CC2)cc1	ZINC000019556394	136202365	/nfs/dbraw/zinc/20/23/65/136202365.db2.gz	LIKWMTXLNJKMNE-UHFFFAOYSA-N	1	2	395.503	2.490	40	10		GECBLO
COc1cc(/C=C2/SC(=S)N(CCC[NH+]3CCOCC3)C2=O)ccc1O	ZINC000031761421	207383396	/nfs/dbraw/zinc/38/33/96/207383396.db2.gz	MLTQJDHWXWXOEG-FOWTUZBSSA-N	1	2	394.518	2.324	40	10		GECBLO
O=C1/C(=C/c2cccc(O)c2O)SC(=S)N1CCC[NH+]1CCOCC1	ZINC000017110089	207085218	/nfs/dbraw/zinc/08/52/18/207085218.db2.gz	YIFYXILBDUTHAX-KAMYIIQDSA-N	1	2	380.491	2.021	40	10		GECBLO
O=C(NCc1ccc(N2CCOCC2)cc1)c1cccc(C[NH+]2CCOCC2)c1	ZINC000022518400	207255057	/nfs/dbraw/zinc/25/50/57/207255057.db2.gz	YETGWACJMQZWIG-UHFFFAOYSA-N	1	2	395.503	2.285	40	10		GECBLO
Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1	ZINC000002366097	570284738	/nfs/dbraw/zinc/28/47/38/570284738.db2.gz	PHYVTMXRRAAXLG-GZTJUZNOSA-N	1	2	382.489	2.417	40	10		GECBLO
O=C1/C(=C\c2ccc3c(c2)OCO3)SC(=S)N1CCC[NH+]1CCOCC1	ZINC000031769492	207383625	/nfs/dbraw/zinc/38/36/25/207383625.db2.gz	SVIYIUWJLMUZJV-LFIBNONCSA-N	1	2	392.502	2.339	40	10		GECBLO
COCCn1nnnc1[C@H](CC(C)C)[NH+]1CCN(c2ccc(OC)cc2)CC1	ZINC000057670101	570367509	/nfs/dbraw/zinc/36/75/09/570367509.db2.gz	MXOQVSZHHJEEAX-IBGZPJMESA-N	1	2	388.516	2.238	40	10		GECBLO
COc1cccc(C[NH+]2CCC(c3nnsc3S(C)(=O)=O)CC2)c1O	ZINC000012121315	221154185	/nfs/dbraw/zinc/15/41/85/221154185.db2.gz	KWALJZZZYVJHCE-UHFFFAOYSA-N	1	2	383.495	2.035	40	10		GECBLO
COc1cc(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)ccc1O	ZINC000017110091	210204907	/nfs/dbraw/zinc/20/49/07/210204907.db2.gz	MLTQJDHWXWXOEG-VBKFSLOCSA-N	1	2	394.518	2.324	40	10		GECBLO
COc1cccc(C[N@@H+]2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)c1O	ZINC000019567194	210265111	/nfs/dbraw/zinc/26/51/11/210265111.db2.gz	XEDKHXVZFFJPMY-NSHDSACASA-N	1	2	383.495	2.035	40	10		GECBLO
COc1cccc(C[N@H+]2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)c1O	ZINC000019567194	210265113	/nfs/dbraw/zinc/26/51/13/210265113.db2.gz	XEDKHXVZFFJPMY-NSHDSACASA-N	1	2	383.495	2.035	40	10		GECBLO
COc1ccc(N2CCN(C(=O)c3cccc(C[NH+]4CCOCC4)c3)CC2)cc1	ZINC000044900552	570640009	/nfs/dbraw/zinc/64/00/09/570640009.db2.gz	RRJGRIVMMSBPNJ-UHFFFAOYSA-N	1	2	395.503	2.490	40	10		GECBLO
O=C1/C(=C\c2cccc(O)c2O)SC(=S)N1CCC[NH+]1CCOCC1	ZINC000031761416	531645529	/nfs/dbraw/zinc/64/55/29/531645529.db2.gz	YIFYXILBDUTHAX-SDNWHVSQSA-N	1	2	380.491	2.021	40	10		GECBLO
COCCn1nnnc1[C@@H](CC(C)C)[NH+]1CCN(c2ccc(OC)cc2)CC1	ZINC000057670107	132454298	/nfs/dbraw/zinc/45/42/98/132454298.db2.gz	MXOQVSZHHJEEAX-LJQANCHMSA-N	1	2	388.516	2.238	40	10		GECBLO
Cc1[nH]c2ccc(NC=C3C(=O)NC(=O)N(CCc4ccccc4)C3=O)cc2[nH+]1	ZINC000408528200	534651708	/nfs/dbraw/zinc/65/17/08/534651708.db2.gz	FOAWXVUXIQFFCP-FOWTUZBSSA-N	1	2	389.415	2.488	40	10		GECBLO
CCOCCC[NH+]=C(C)C1=C([O-])N(c2ccc(OC)cc2)[NH2+]C1=CC(=O)OC	ZINC000017079471	570918159	/nfs/dbraw/zinc/91/81/59/570918159.db2.gz	HQOWLUDFJQKUMQ-RGEXLXHISA-N	1	2	389.452	2.251	40	10		GECBLO
CCNc1nc(NNC(=S)Nc2ccc(OCC)cc2)nc(NCC)[nH+]1	ZINC000004063930	570966159	/nfs/dbraw/zinc/96/61/59/570966159.db2.gz	PJYNIBOJDHKFRE-UHFFFAOYSA-N	1	2	376.490	2.447	40	10		GECBLO
CN(C)c1c(Br)cc([C@H]2NC(=O)CC[NH2+]2)cc1Br	ZINC000408736729	231108689	/nfs/dbraw/zinc/10/86/89/231108689.db2.gz	GNRWIFFAXPISPW-GFCCVEGCSA-N	1	2	377.080	2.386	40	10		GECBLO
O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1CCC[NH+]1CCOCC1	ZINC000031769490	570505753	/nfs/dbraw/zinc/50/57/53/570505753.db2.gz	SVIYIUWJLMUZJV-WJDWOHSUSA-N	1	2	392.502	2.339	40	10		GECBLO