smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NCC(C[NH3+])OC[C@H](O)C[NH3+]	39136154	571945609	/nfs/dbraw/zinc/94/56/09/571945609.db2.gz	QYKIDWAPMRTHEK-RXMQYKEDSA-N	2	3	163.221	-2.391	10	0		AAAEHP
NCC(C[NH3+])OC[C@@H](O)C[NH3+]	39136155	571946971	/nfs/dbraw/zinc/94/69/71/571946971.db2.gz	QYKIDWAPMRTHEK-YFKPBYRVSA-N	2	3	163.221	-2.391	10	0		AAAEHP
NC[C@H](O)[C@H]([NH3+])[C@@H](O)[C@@H](O)C[NH3+]	238806113	572445469	/nfs/dbraw/zinc/44/54/69/572445469.db2.gz	OLMOUJDYVWXEPM-BXKVDMCESA-N	2	3	179.220	-3.686	10	0		AAAEHP
C[C@@H]1[C@@H](N)[C@@H](C[NH3+])CN1CCC[NH3+]	238442532	572717615	/nfs/dbraw/zinc/71/76/15/572717615.db2.gz	TXVFKNFAOTYZRT-HRDYMLBCSA-N	2	3	186.303	-1.059	10	0		AAAEHP
C[NH2+]CCCNC(CN)C[NH3+]	308172601	572893153	/nfs/dbraw/zinc/89/31/53/572893153.db2.gz	XKHYRLFDSSGYPT-UHFFFAOYSA-N	2	3	160.265	-1.529	10	0		AAAEHP
NCC(C[NH3+])NC[C@H]1CC[NH2+]C1	308181147	572906327	/nfs/dbraw/zinc/90/63/27/572906327.db2.gz	GOKCBFKJAFCFSD-ZETCQYMHSA-N	2	3	172.276	-1.529	10	0		AAAEHP
NCCCNC(=[NH2+])NC(N)=[NH2+]	113288948	572997130	/nfs/dbraw/zinc/99/71/30/572997130.db2.gz	XKFDVLUHBRJZQF-UHFFFAOYSA-N	2	3	158.209	-1.657	10	0		AAAEHP
NCC(C[NH3+])NCCOCC[NH3+]	308376419	573375798	/nfs/dbraw/zinc/37/57/98/573375798.db2.gz	OATKCMCRDZXENF-UHFFFAOYSA-N	2	3	176.264	-2.163	10	0		AAAEHP
NCC(CN)[NH2+]CCOCC[NH3+]	308376419	573375800	/nfs/dbraw/zinc/37/58/00/573375800.db2.gz	OATKCMCRDZXENF-UHFFFAOYSA-N	2	3	176.264	-2.163	10	0		AAAEHP
C[NH+]1CCC([C@H]([NH3+])[C@@H](O)CN)CC1	259508344	573553832	/nfs/dbraw/zinc/55/38/32/573553832.db2.gz	RKBOFGRNUFCQKA-IUCAKERBSA-N	2	3	187.287	-1.025	10	0		AAAEHP
C[NH+]1CCC([C@@H]([NH3+])[C@H](O)CN)CC1	259508346	573557781	/nfs/dbraw/zinc/55/77/81/573557781.db2.gz	RKBOFGRNUFCQKA-RKDXNWHRSA-N	2	3	187.287	-1.025	10	0		AAAEHP
C[NH+]1CCC([C@@H]([NH3+])[C@@H](O)CN)CC1	259508342	573558341	/nfs/dbraw/zinc/55/83/41/573558341.db2.gz	RKBOFGRNUFCQKA-DTWKUNHWSA-N	2	3	187.287	-1.025	10	0		AAAEHP
N[C@@H]1C[C@H](C[NH3+])[C@H](C[NH3+])CC1=O	238560642	573887176	/nfs/dbraw/zinc/88/71/76/573887176.db2.gz	GWCNPMKBAAXGLV-DSYKOEDSSA-N	2	3	171.244	-1.174	10	0		AAAEHP
N[C@H]1C[C@H](C[NH3+])[C@H](C[NH3+])CC1=O	238563683	573894102	/nfs/dbraw/zinc/89/41/02/573894102.db2.gz	GWCNPMKBAAXGLV-VQVTYTSYSA-N	2	3	171.244	-1.174	10	0		AAAEHP
N[C@@H](C[NH3+])[C@H](N)[C@H](N)[C@@H](N)C[NH3+]	256081477	573977640	/nfs/dbraw/zinc/97/76/40/573977640.db2.gz	PIJGCIFQPQGTTG-OMMKOOBNSA-N	2	3	176.268	-3.787	10	0		AAAEHP
N[C@@H](C[NH3+])[C@H](N)[C@@H](N)[C@H](N)C[NH3+]	256081476	573979399	/nfs/dbraw/zinc/97/93/99/573979399.db2.gz	PIJGCIFQPQGTTG-FSIIMWSLSA-N	2	3	176.268	-3.787	10	0		AAAEHP
NCNC(=O)C[C@H]([NH3+])CCC[NH3+]	2020237	169184365	/nfs/dbraw/zinc/18/43/65/169184365.db2.gz	CRSXNVVRUNDJIA-ZCFIWIBFSA-N	2	3	174.248	-1.525	10	0	in-vitro	AAAEHP
N[C@@H](CCCC[NH3+])C(=O)NCC[NH3+]	114809478	343764824	/nfs/dbraw/zinc/76/48/24/343764824.db2.gz	NEGXOCVBRJETHX-ZETCQYMHSA-N	2	3	188.275	-1.482	10	0		AAAEHP
NC(=[NH2+])NCCNCCCC[NH3+]	725242826	537894150	/nfs/dbraw/zinc/89/41/50/537894150.db2.gz	ZYBPBAQCXXMRIP-UHFFFAOYSA-N	2	3	173.264	-1.202	10	0		AAAEHP
NCC(C[NH3+])NC[C@@H]1C[C@H](F)C[NH2+]1	1119618250	757778484	/nfs/dbraw/zinc/77/84/84/757778484.db2.gz	DJHAMBDYFGQVTE-BQBZGAKWSA-N	2	3	190.266	-1.438	10	0		AAAEHP
C[C@@H]1C[NH2+]C[C@H]1CNC(CN)C[NH3+]	1350910248	1170523502	/nfs/dbraw/zinc/52/35/02/1170523502.db2.gz	NXGZNBPPCMKYIY-SFYZADRCSA-N	2	3	186.303	-1.283	10	0		AAAEHP