smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)C1CC[NH+]([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccc4c(c3)OCO4)[C@@H]2O)CC1	ZINC000012529669	291168458	/nfs/dbraw/zinc/16/84/58/291168458.db2.gz	BHGAIEVMNXRZBY-YFYQMDMQSA-N	2	2	405.451	-0.445	40	0	biogenic,in-vitro	HBABLP
O=C(C[C@@H]1O[C@H](C[NH2+]Cc2ccc(F)cc2)[C@@H](O)[C@H]1O)NCC[NH+]1CCOCC1	ZINC000012603955	291168813	/nfs/dbraw/zinc/16/88/13/291168813.db2.gz	PSYIVTMQQQTYJK-KVPLUYHFSA-N	2	2	411.474	-0.757	40	0	biogenic,in-vitro	HBABLP
C[NH+]1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)c4ccccc4)C[N@H+]32)CC1	ZINC000015708582	291165045	/nfs/dbraw/zinc/16/50/45/291165045.db2.gz	PAZXVIBXNKYFJQ-OTWHNJEPSA-N	2	2	413.522	-0.088	40	0	biogenic,in-vitro	HBABLP
C[NH+]1CCN(C(=O)CC[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)c4ccccc4)C[N@@H+]32)CC1	ZINC000015708582	291165043	/nfs/dbraw/zinc/16/50/43/291165043.db2.gz	PAZXVIBXNKYFJQ-OTWHNJEPSA-N	2	2	413.522	-0.088	40	0	biogenic,in-vitro	HBABLP
C[NH+]1CCN(C(=O)C(Sc2ncnc3[nH]cnc32)C(=O)N2CC[NH+](C)CC2)CC1	ZINC000016189047	558776955	/nfs/dbraw/zinc/77/69/55/558776955.db2.gz	WOYKOVUGGPLRAU-UHFFFAOYSA-N	2	2	418.527	-0.638	40	0		HBABLP
Cc1cc(=O)[nH]c(SC(C(=O)N2CC[NH+](C)CC2)C(=O)N2CC[NH+](C)CC2)n1	ZINC000016283730	558783543	/nfs/dbraw/zinc/78/35/43/558783543.db2.gz	IJPAVYHMEBPLAJ-UHFFFAOYSA-N	2	2	408.528	-0.913	40	0		HBABLP
NC(=O)C1(N2CCOCC2)CC[NH+](CC(=O)N2CCN(c3cccc[nH+]3)CC2)CC1	ZINC000019659023	558950698	/nfs/dbraw/zinc/95/06/98/558950698.db2.gz	ISJBQPISEMLCHR-UHFFFAOYSA-N	2	2	416.526	-0.618	40	0		HBABLP
C[NH+]1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3[nH]cc[nH+]3)[N@H+]2C)CC1	ZINC000020464575	575367080	/nfs/dbraw/zinc/36/70/80/575367080.db2.gz	AMBNWCXSJRHRBD-FCEWJHQRSA-N	3	2	403.531	-0.663	40	0	biogenic,in-vitro	HBABLP
C[NH+]1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3[nH]cc[nH+]3)[N@@H+]2C)CC1	ZINC000020464575	575367075	/nfs/dbraw/zinc/36/70/75/575367075.db2.gz	AMBNWCXSJRHRBD-FCEWJHQRSA-N	3	2	403.531	-0.663	40	0	biogenic,in-vitro	HBABLP
CN1[C@@H]2CC[N@H+](C3CC[NH+](C)CC3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCOCC1	ZINC000022923279	291164942	/nfs/dbraw/zinc/16/49/42/291164942.db2.gz	SATKHVNCMMZPHT-NSHGMRRFSA-N	2	2	407.559	-0.407	40	0	biogenic,in-vitro	HBABLP
C[NH+]1CCC(N2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[NH+](C)CC2)[N@H+]3C)CC1	ZINC000022923472	291164956	/nfs/dbraw/zinc/16/49/56/291164956.db2.gz	MVJABNIWOYMNMA-ZVDOUQERSA-N	3	2	420.602	-0.492	40	0	biogenic,in-vitro	HBABLP
C[N@H+]1[C@@H]2CCN(Cc3[nH]cc[nH+]3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCC(O)CC1	ZINC000022923695	291165063	/nfs/dbraw/zinc/16/50/63/291165063.db2.gz	FMLYJLJZDTVBFV-GMBSWORKSA-N	2	2	404.515	-0.454	40	0	biogenic,in-vitro	HBABLP
C[N@@H+]1[C@@H]2CCN(Cc3[nH]cc[nH+]3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCC(O)CC1	ZINC000022923695	291165060	/nfs/dbraw/zinc/16/50/60/291165060.db2.gz	FMLYJLJZDTVBFV-GMBSWORKSA-N	2	2	404.515	-0.454	40	0	biogenic,in-vitro	HBABLP
Cn1cc[nH+]c1CNC(=O)C[C@@H]1C[C@H]2O[C@H](C[NH2+]C3CC[NH+](C)CC3)[C@@H](O)[C@H]2O1	ZINC000225520421	291164984	/nfs/dbraw/zinc/16/49/84/291164984.db2.gz	MHMJCLVIRSJWAD-AFJOWOCMSA-N	3	2	407.515	-0.604	40	0	biogenic,in-vitro	HBABLP
CC(=O)N1CC[NH+](C[C@@H]2OC[C@H]([NH2+]Cc3ccc(S(C)(=O)=O)cc3)[C@H]2O)CC1	ZINC000514288620	560034787	/nfs/dbraw/zinc/03/47/87/560034787.db2.gz	JFTIYBCNWKTBGW-GBESFXJTSA-N	2	2	411.524	-0.528	40	0	biogenic,in-vitro	HBABLP
C[NH+]1CCN([C@@H]2C[N@@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C[C@@H]2O)CC1	ZINC000585269671	559116029	/nfs/dbraw/zinc/11/60/29/559116029.db2.gz	HTJOSARKLWNISP-RTWAWAEBSA-N	2	2	418.538	-0.283	40	0		HBABLP
C[NH+]1CCN([C@@H]2C[N@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C[C@@H]2O)CC1	ZINC000585269671	559116027	/nfs/dbraw/zinc/11/60/27/559116027.db2.gz	HTJOSARKLWNISP-RTWAWAEBSA-N	2	2	418.538	-0.283	40	0		HBABLP
C[NH+]1CCN([C@H]2C[N@@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C[C@@H]2O)CC1	ZINC000585269676	559115917	/nfs/dbraw/zinc/11/59/17/559115917.db2.gz	HTJOSARKLWNISP-SFTDATJTSA-N	2	2	418.538	-0.283	40	0		HBABLP
C[NH+]1CCN([C@H]2C[N@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C[C@@H]2O)CC1	ZINC000585269676	559115915	/nfs/dbraw/zinc/11/59/15/559115915.db2.gz	HTJOSARKLWNISP-SFTDATJTSA-N	2	2	418.538	-0.283	40	0		HBABLP
CS(=O)(=O)NC[C@]1(O)CC[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000585270814	559116560	/nfs/dbraw/zinc/11/65/60/559116560.db2.gz	BHSWIZWFPAADRC-RTBURBONSA-N	2	2	413.540	-0.634	40	0		HBABLP
CS(=O)(=O)NC[C@]1(O)CC[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@H]1O	ZINC000585270814	559116558	/nfs/dbraw/zinc/11/65/58/559116558.db2.gz	BHSWIZWFPAADRC-RTBURBONSA-N	2	2	413.540	-0.634	40	0		HBABLP
COCC(=O)NC[C@]1(O)C[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@H]1O	ZINC000585271777	559117925	/nfs/dbraw/zinc/11/79/25/559117925.db2.gz	HLOFCRSWIZAMMP-CTNGQTDRSA-N	2	2	423.510	-0.932	40	0		HBABLP
COCC(=O)NC[C@]1(O)C[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@H]1O	ZINC000585271777	559117924	/nfs/dbraw/zinc/11/79/24/559117924.db2.gz	HLOFCRSWIZAMMP-CTNGQTDRSA-N	2	2	423.510	-0.932	40	0		HBABLP
CC(=O)N1C[C@H](O)C[C@@H]([NH2+]Cc2ccc(OCC[NH+]3CCOCC3)cc2)[C@H](O)C1	ZINC000585271807	559117796	/nfs/dbraw/zinc/11/77/96/559117796.db2.gz	HVAKWGDTMRHWPV-HMXCVIKNSA-N	2	2	407.511	-0.170	40	0		HBABLP
COCC(=O)N[C@@H]1C[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)c(OC)c2)C[C@H]1O	ZINC000585272407	559118009	/nfs/dbraw/zinc/11/80/09/559118009.db2.gz	KOTHTJNBNQWJFI-QZTJIDSGSA-N	2	2	423.510	-0.286	40	0		HBABLP
COCC(=O)N[C@@H]1C[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)c(OC)c2)C[C@H]1O	ZINC000585272407	559118007	/nfs/dbraw/zinc/11/80/07/559118007.db2.gz	KOTHTJNBNQWJFI-QZTJIDSGSA-N	2	2	423.510	-0.286	40	0		HBABLP