smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)NCC(=O)OC(C)(C)C	ZINC000008739971	554641810	/nfs/dbraw/zinc/64/18/10/554641810.db2.gz	LFJOXOGCQDNJIX-BZUAXINKSA-N	2	2	495.581	-1.372	40	0		JAABLP
CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)NCC(=O)OC(C)(C)C	ZINC000008739974	554641822	/nfs/dbraw/zinc/64/18/22/554641822.db2.gz	LFJOXOGCQDNJIX-OAGGEKHMSA-N	2	2	495.581	-1.372	40	0		JAABLP
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@H+]21)N1CCOCC1	ZINC000015708269	555953680	/nfs/dbraw/zinc/95/36/80/555953680.db2.gz	XHFMUPRNJCXSKG-KSZLIROESA-N	2	2	468.624	-1.637	40	0	biogenic,in-vitro	JAABLP
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@@H+]21)N1CCOCC1	ZINC000015708269	555953677	/nfs/dbraw/zinc/95/36/77/555953677.db2.gz	XHFMUPRNJCXSKG-KSZLIROESA-N	2	2	468.624	-1.637	40	0	biogenic,in-vitro	JAABLP
Cn1c2c(nc1N1CC[NH+](CCO)CC1)n(C)c(=O)n(C[C@H](O)C[NH+]1CCN(CCO)CC1)c2=O	ZINC000022594861	527092943	/nfs/dbraw/zinc/09/29/43/527092943.db2.gz	VYDMHDUSDZRXAE-QGZVFWFLSA-N	2	2	494.597	-3.481	40	0		JAABLP
Cn1c2c(nc1N1CC[NH+](CCO)CC1)n(C)c(=O)n(C[C@H](O)CN1CC[NH+](CCO)CC1)c2=O	ZINC000022594861	527092934	/nfs/dbraw/zinc/09/29/34/527092934.db2.gz	VYDMHDUSDZRXAE-QGZVFWFLSA-N	2	2	494.597	-3.481	40	0		JAABLP
C[NH+]1CCN(CN2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@H]3C(=O)N(CN4CC[NH+](C)CC4)C(=O)[C@H]32)CC1	ZINC000022860472	555962528	/nfs/dbraw/zinc/96/25/28/555962528.db2.gz	BWMBXSIHJMTFSB-QLQTZTHHSA-N	2	2	470.574	-1.586	40	0		JAABLP
C[NH+]1CCN(CN2C(=O)[C@H]3[C@H](C2=O)C2C=CC3[C@@H]3C(=O)N(CN4CC[NH+](C)CC4)C(=O)[C@H]32)CC1	ZINC000022860475	555962413	/nfs/dbraw/zinc/96/24/13/555962413.db2.gz	BWMBXSIHJMTFSB-ABPJMCOGSA-N	2	2	470.574	-1.586	40	0		JAABLP
Cn1c2c(nc1N1CC[NH+](CCO)CC1)n(C)c(=O)n(C[C@@H](O)C[NH+]1CCN(CCO)CC1)c2=O	ZINC000023477256	556074647	/nfs/dbraw/zinc/07/46/47/556074647.db2.gz	VYDMHDUSDZRXAE-KRWDZBQOSA-N	2	2	494.597	-3.481	40	0		JAABLP
Cn1c2c(nc1N1CC[NH+](CCO)CC1)n(C)c(=O)n(C[C@@H](O)CN1CC[NH+](CCO)CC1)c2=O	ZINC000023477256	556074643	/nfs/dbraw/zinc/07/46/43/556074643.db2.gz	VYDMHDUSDZRXAE-KRWDZBQOSA-N	2	2	494.597	-3.481	40	0		JAABLP
[NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2[NH3+])O1	ZINC000072267013	569701251	/nfs/dbraw/zinc/70/12/51/569701251.db2.gz	SBBCTZWWJRQZLW-GXWDPVGMSA-N	6	2	450.537	-5.300	40	0		JAABLP