smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1	ZINC000005224204	570431729	/nfs/dbraw/zinc/43/17/29/570431729.db2.gz	HDCQGHNJHFUBMS-YTDXRRJTSA-N	1	1	381.393	-2.935	40	0		GAABMO
C[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)CC1	ZINC000005224212	204120140	/nfs/dbraw/zinc/12/01/40/204120140.db2.gz	HDCQGHNJHFUBMS-OJPPFWEXSA-N	1	1	381.393	-2.935	40	0		GAABMO
C[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1	ZINC000005224220	204121031	/nfs/dbraw/zinc/12/10/31/204121031.db2.gz	HDCQGHNJHFUBMS-DTITTZBUSA-N	1	1	381.393	-2.935	40	0		GAABMO
C[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)CC1	ZINC000005224227	204120658	/nfs/dbraw/zinc/12/06/58/204120658.db2.gz	HDCQGHNJHFUBMS-ZLGIUQBVSA-N	1	1	381.393	-2.935	40	0		GAABMO
CC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccc(CO)o3)[C@@H]2O)CC1	ZINC000012483124	560212239	/nfs/dbraw/zinc/21/22/39/560212239.db2.gz	PGMXIGXEZVZDLI-HSFUPAIVSA-N	1	1	381.429	-1.121	40	0	biogenic,in-vitro	GAABMO
C[NH+]1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NS(C)(=O)=O)CN32)CC1	ZINC000015708590	523871251	/nfs/dbraw/zinc/87/12/51/523871251.db2.gz	GKXRPWCDTWETFO-MJBXVCDLSA-N	1	1	387.506	-1.969	40	0	biogenic,in-vitro	GAABMO
Cn1c2[nH]c(SCC(=O)NCCC[NH+]3CCOCC3)nc2c(=O)n(C)c1=O	ZINC000016363702	221361789	/nfs/dbraw/zinc/36/17/89/221361789.db2.gz	QVQXDLIFJYUQTD-UHFFFAOYSA-N	1	1	396.473	-1.109	40	0		GAABMO
O=C(C[C@@H]([NH2+]CCCN1CCOCC1)C(=O)[O-])NCCC[NH+]1CCOCC1	ZINC000016778882	207078548	/nfs/dbraw/zinc/07/85/48/207078548.db2.gz	QNHQWDWZAWKDMP-MRXNPFEDSA-N	1	1	386.493	-1.020	40	0		GAABMO
O=C(C[C@H]([NH2+]CCCN1CCOCC1)C(=O)[O-])NCCC[NH+]1CCOCC1	ZINC000016778884	221371067	/nfs/dbraw/zinc/37/10/67/221371067.db2.gz	QNHQWDWZAWKDMP-INIZCTEOSA-N	1	1	386.493	-1.020	40	0		GAABMO
O=c1[nH]cnc2c1nc(N1CC[NH+](CCO)CC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000019142457	207104159	/nfs/dbraw/zinc/10/41/59/207104159.db2.gz	NSJDMSBFUJXXCX-XDYICZGBSA-N	1	1	396.404	-3.155	40	0		GAABMO
O=c1[nH]cnc2c1nc(N1CC[NH+](CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000019142461	210229252	/nfs/dbraw/zinc/22/92/52/210229252.db2.gz	NSJDMSBFUJXXCX-LIBKGXAOSA-N	1	1	396.404	-3.155	40	0		GAABMO
O=C(CC[NH+]1CCOCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	ZINC000019655163	210278315	/nfs/dbraw/zinc/27/83/15/210278315.db2.gz	SPUUWIMBMKOEQJ-UHFFFAOYSA-N	1	1	376.479	-1.570	40	0		GAABMO
O=c1[nH]cnc2c1nc(N1CC[NH+](CCO)CC1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000020111426	204701745	/nfs/dbraw/zinc/70/17/45/204701745.db2.gz	NSJDMSBFUJXXCX-OXUWNYNTSA-N	1	1	396.404	-3.155	40	0		GAABMO
C[NH+]1CCN([C@H]2[C@@H](CNS(=O)(=O)c3cccs3)O[C@@H](CO)[C@H]2O)CC1	ZINC000020465137	530173249	/nfs/dbraw/zinc/17/32/49/530173249.db2.gz	SRLSEYJDTFMBOK-PAPYEOQZSA-N	1	1	391.515	-1.237	40	0	biogenic,in-vitro	GAABMO
C[NH+]1CCN([C@H]2[C@@H](CNS(=O)(=O)c3ccccc3)O[C@@H](CO)[C@H]2O)CC1	ZINC000020465140	575367378	/nfs/dbraw/zinc/36/73/78/575367378.db2.gz	PDVDYSPOHZOMMH-LTIDMASMSA-N	1	1	385.486	-1.299	40	0	biogenic,in-vitro	GAABMO
O=c1[nH]cnc2c1nc(N1CC[NH+](CCO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000033907378	570423862	/nfs/dbraw/zinc/42/38/62/570423862.db2.gz	NSJDMSBFUJXXCX-NFOTXUCKSA-N	1	1	396.404	-3.155	40	0		GAABMO
O=c1[nH]cnc2c1nc(N1CC[NH+](CCO)CC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000033907379	570423785	/nfs/dbraw/zinc/42/37/85/570423785.db2.gz	NSJDMSBFUJXXCX-AYIJCJCZSA-N	1	1	396.404	-3.155	40	0		GAABMO
COc1ccc(OC)c(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575424745	530103279	/nfs/dbraw/zinc/10/32/79/530103279.db2.gz	WQNNITLGHRBOGJ-NEPJUHHUSA-N	1	1	394.471	-1.270	40	0		GAABMO
COc1ccc(OC)c(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575424746	530103385	/nfs/dbraw/zinc/10/33/85/530103385.db2.gz	WQNNITLGHRBOGJ-NWDGAFQWSA-N	1	1	394.471	-1.270	40	0		GAABMO
COc1ccc(OC)c(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575424747	530103162	/nfs/dbraw/zinc/10/31/62/530103162.db2.gz	WQNNITLGHRBOGJ-RYUDHWBXSA-N	1	1	394.471	-1.270	40	0		GAABMO
COc1ccc(OC)c(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575424748	530103301	/nfs/dbraw/zinc/10/33/01/530103301.db2.gz	WQNNITLGHRBOGJ-VXGBXAGGSA-N	1	1	394.471	-1.270	40	0		GAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2O)c(OC)c1	ZINC000575426119	530103237	/nfs/dbraw/zinc/10/32/37/530103237.db2.gz	MZBRDMDMKVJSFY-NEPJUHHUSA-N	1	1	394.471	-1.270	40	0		GAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@H]2O)c(OC)c1	ZINC000575426120	530103276	/nfs/dbraw/zinc/10/32/76/530103276.db2.gz	MZBRDMDMKVJSFY-NWDGAFQWSA-N	1	1	394.471	-1.270	40	0		GAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CS(=O)(=O)C[C@@H]2O)c(OC)c1	ZINC000575426121	530103365	/nfs/dbraw/zinc/10/33/65/530103365.db2.gz	MZBRDMDMKVJSFY-RYUDHWBXSA-N	1	1	394.471	-1.270	40	0		GAABMO
COc1ccc(S(=O)(=O)NCC[NH2+][C@@H]2CS(=O)(=O)C[C@H]2O)c(OC)c1	ZINC000575426122	530103398	/nfs/dbraw/zinc/10/33/98/530103398.db2.gz	MZBRDMDMKVJSFY-VXGBXAGGSA-N	1	1	394.471	-1.270	40	0		GAABMO