smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCNC(N)=[NH2+])C(N)=O	ZINC000013860402	563012463	/nfs/dbraw/zinc/01/24/63/563012463.db2.gz	YHUDIIDXKHIBEX-DGFSRKRXSA-N	1	0	437.457	-1.973	1	30		IAEFRO
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CCN2CC[NH+](C)CC2)nc3N)[C@H](O)[C@@H]1O	ZINC000022917574	563025853	/nfs/dbraw/zinc/02/58/53/563025853.db2.gz	WKMDMQGIZQDCQF-KSVNGYGVSA-N	1	0	444.496	-2.237	1	30		IAEFRO
CC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(N)=O	ZINC000026278478	563030657	/nfs/dbraw/zinc/03/06/57/563030657.db2.gz	ZWTHUKALBUITJU-RCBQFDQVSA-N	1	0	439.561	-1.010	1	30		IAEFRO
C[C@H]1NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O	ZINC000026840052	563037400	/nfs/dbraw/zinc/03/74/00/563037400.db2.gz	SJBQNNIGOPJEGV-UGFHNGPFSA-N	1	0	447.496	-2.408	1	30		IAEFRO
C[C@H](O)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCNC(N)=[NH2+])C(N)=O	ZINC000026935719	563037815	/nfs/dbraw/zinc/03/78/15/563037815.db2.gz	YHUDIIDXKHIBEX-XEGUGMAKSA-N	1	0	437.457	-1.973	1	30		IAEFRO
NC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)[C@H]([NH3+])CCCNC(N)=N[N+](=O)[O-]	ZINC000027753232	563046844	/nfs/dbraw/zinc/04/68/44/563046844.db2.gz	JWXBKXQVYNNJSR-PRJMDXOYSA-N	1	0	426.356	-2.677	1	30		IAEFRO
NC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)[C@@H]([NH3+])CCCNC(N)=N[N+](=O)[O-]	ZINC000027753249	563046798	/nfs/dbraw/zinc/04/67/98/563046798.db2.gz	JWXBKXQVYNNJSR-CSMHCCOUSA-N	1	0	426.356	-2.677	1	30		IAEFRO
NC(=O)[C@@H]1C[C@H](NC(=O)C(F)(F)F)CN1C(=O)[C@@H]([NH3+])CCCNC(N)=N[N+](=O)[O-]	ZINC000027753266	563046779	/nfs/dbraw/zinc/04/67/79/563046779.db2.gz	JWXBKXQVYNNJSR-FXQIFTODSA-N	1	0	426.356	-2.677	1	30		IAEFRO
NC(=O)[C@H]1C[C@H](NC(=O)C(F)(F)F)CN1C(=O)[C@H]([NH3+])CCCNC(N)=N[N+](=O)[O-]	ZINC000027764892	563047021	/nfs/dbraw/zinc/04/70/21/563047021.db2.gz	JWXBKXQVYNNJSR-XLPZGREQSA-N	1	0	426.356	-2.677	1	30		IAEFRO
NC(=O)[C@@H]1C[C@H](NC(=O)C(F)(F)F)CN1C(=O)[C@H]([NH3+])CCCNC(N)=N[N+](=O)[O-]	ZINC000027764899	563046974	/nfs/dbraw/zinc/04/69/74/563046974.db2.gz	JWXBKXQVYNNJSR-RNJXMRFFSA-N	1	0	426.356	-2.677	1	30		IAEFRO
CSCC[C@H]([NH3+])C(=O)N(O)C[C@H]1O[C@@H](Cn2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000028013323	563049770	/nfs/dbraw/zinc/04/97/70/563049770.db2.gz	VINQRXNVALRROK-VKISENBKSA-N	1	0	427.487	-1.804	1	30		IAEFRO
CSCC[C@H]([NH3+])C(=O)N(O)C[C@H]1O[C@@H](CCn2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000028087981	563050234	/nfs/dbraw/zinc/05/02/34/563050234.db2.gz	IHSLRYXBRZXISD-CVNCSBKSSA-N	1	0	441.514	-1.414	1	30		IAEFRO
C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000040865451	563108725	/nfs/dbraw/zinc/10/87/25/563108725.db2.gz	PKFDOSZODWQLME-BJDJZHNGSA-N	1	0	448.546	-2.933	1	30		IAEFRO
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C(=O)NO	ZINC000045391449	563134042	/nfs/dbraw/zinc/13/40/42/563134042.db2.gz	MERBYHIQINGLJP-SRVKXCTJSA-N	1	0	428.450	-2.195	1	30		IAEFRO
CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#CCN2CC[NH+](C)CC2)nc3N)[C@H](O)[C@@H]1O	ZINC000049068286	563137561	/nfs/dbraw/zinc/13/75/61/563137561.db2.gz	WKMDMQGIZQDCQF-QOIOWGMHSA-N	1	0	444.496	-2.237	1	30		IAEFRO
NC(=O)[C@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)[C@H]([NH3+])CCCNC(N)=N[N+](=O)[O-]	ZINC000053242893	563141456	/nfs/dbraw/zinc/14/14/56/563141456.db2.gz	JWXBKXQVYNNJSR-BWZBUEFSSA-N	1	0	426.356	-2.677	1	30		IAEFRO
NC(=O)[C@H]1C[C@H](NC(=O)C(F)(F)F)CN1C(=O)[C@@H]([NH3+])CCCNC(N)=N[N+](=O)[O-]	ZINC000053243596	563141440	/nfs/dbraw/zinc/14/14/40/563141440.db2.gz	JWXBKXQVYNNJSR-BIIVOSGPSA-N	1	0	426.356	-2.677	1	30		IAEFRO
CCCCCCCOC(=O)C1=C[C@H](NC(N)=[NH2+])[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	ZINC000072112216	563163428	/nfs/dbraw/zinc/16/34/28/563163428.db2.gz	FAVPYWLRNDCLFB-IHWGESPNSA-N	1	0	430.502	-1.147	1	30		IAEFRO
NC(=[NH2+])NCCCc1cccc2[nH]c(CO)c(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)c21	ZINC000085569262	291303681	/nfs/dbraw/zinc/30/36/81/291303681.db2.gz	VBKPBVDHCXLMFS-PSLQGDIJSA-N	1	0	437.429	-2.641	1	30	biogenic,in-vitro	IAEFRO
NC(=O)[C@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)[C@@H]([NH3+])CCCNC(N)=N[N+](=O)[O-]	ZINC000087698026	563180083	/nfs/dbraw/zinc/18/00/83/563180083.db2.gz	JWXBKXQVYNNJSR-GJMOJQLCSA-N	1	0	426.356	-2.677	1	30		IAEFRO
C=CCOc1ccc(C[C@H]([NH3+])C(=O)NC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)cc1	ZINC000061922339	563149387	/nfs/dbraw/zinc/14/93/87/563149387.db2.gz	LXMORBNJPZSQSQ-MIGDXVIRSA-N	1	0	445.476	-1.304	3	30		IAEFRO