smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@H+]21)N1CCCC1	ZINC000015707537	555952921	/nfs/dbraw/zinc/95/29/21/555952921.db2.gz	HWEAWWGPTVRCMG-KSZLIROESA-N	2	2	452.625	-0.873	40	0	biogenic,in-vitro	JBABLP
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@@H+]21)N1CCCC1	ZINC000015707537	555952920	/nfs/dbraw/zinc/95/29/20/555952920.db2.gz	HWEAWWGPTVRCMG-KSZLIROESA-N	2	2	452.625	-0.873	40	0	biogenic,in-vitro	JBABLP
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@H+]21)NCc1ccccc1	ZINC000015707826	555953316	/nfs/dbraw/zinc/95/33/16/555953316.db2.gz	BPDKBUARDVPPHR-HBMCJLEFSA-N	2	2	488.658	-0.179	40	0	biogenic,in-vitro	JBABLP
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@@H+]21)NCc1ccccc1	ZINC000015707826	555953312	/nfs/dbraw/zinc/95/33/12/555953312.db2.gz	BPDKBUARDVPPHR-HBMCJLEFSA-N	2	2	488.658	-0.179	40	0	biogenic,in-vitro	JBABLP
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@H+]21)NCc1cccs1	ZINC000015708023	555953409	/nfs/dbraw/zinc/95/34/09/555953409.db2.gz	QUNFDJLFTRZRET-SCTDSRPQSA-N	2	2	494.687	-0.118	40	0	biogenic,in-vitro	JBABLP
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@@H+]21)NCc1cccs1	ZINC000015708023	555953405	/nfs/dbraw/zinc/95/34/05/555953405.db2.gz	QUNFDJLFTRZRET-SCTDSRPQSA-N	2	2	494.687	-0.118	40	0	biogenic,in-vitro	JBABLP
COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)[N@@H+]2C1	ZINC000015708167	555953692	/nfs/dbraw/zinc/95/36/92/555953692.db2.gz	IJUOVYMWRJOISP-OTWHNJEPSA-N	2	2	489.646	-0.438	40	0	biogenic,in-vitro	JBABLP
COCCNC(=S)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)[N@H+]2C1	ZINC000015708167	555953689	/nfs/dbraw/zinc/95/36/89/555953689.db2.gz	IJUOVYMWRJOISP-OTWHNJEPSA-N	2	2	489.646	-0.438	40	0	biogenic,in-vitro	JBABLP
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@H+]21)N1CCCCC1	ZINC000015708551	555953772	/nfs/dbraw/zinc/95/37/72/555953772.db2.gz	BPKKVIRBKDPYBA-OTWHNJEPSA-N	2	2	466.652	-0.483	40	0	biogenic,in-vitro	JBABLP
O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@@H+]21)N1CCCCC1	ZINC000015708551	555953770	/nfs/dbraw/zinc/95/37/70/555953770.db2.gz	BPKKVIRBKDPYBA-OTWHNJEPSA-N	2	2	466.652	-0.483	40	0	biogenic,in-vitro	JBABLP
CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@H+]21	ZINC000015708661	555953751	/nfs/dbraw/zinc/95/37/51/555953751.db2.gz	GGTHQVUVDLDVDR-KSZLIROESA-N	2	2	454.641	-0.627	40	0	biogenic,in-vitro	JBABLP
CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCC[NH+]3CCOCC3)C[N@@H+]21	ZINC000015708661	555953748	/nfs/dbraw/zinc/95/37/48/555953748.db2.gz	GGTHQVUVDLDVDR-KSZLIROESA-N	2	2	454.641	-0.627	40	0	biogenic,in-vitro	JBABLP
C(CN1CN(CCC[NH+]2CCOCC2)CN(CCC[NH+]2CCOCC2)C1)C[NH+]1CCOCC1	ZINC000019318948	556340838	/nfs/dbraw/zinc/34/08/38/556340838.db2.gz	VADQIACNJVNDKK-UHFFFAOYSA-N	3	2	468.687	-0.055	40	0	in-vitro	JBABLP
COCC(=O)NC[C@]1(O)C[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)c(OC)c2)C[C@H]1O	ZINC000257232439	570117798	/nfs/dbraw/zinc/11/77/98/570117798.db2.gz	GKVBASRNWMQCCP-IRLDBZIGSA-N	2	2	453.536	-0.924	40	0		JBABLP
COCC(=O)NC[C@]1(O)C[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)c(OC)c2)C[C@H]1O	ZINC000257232439	570117797	/nfs/dbraw/zinc/11/77/97/570117797.db2.gz	GKVBASRNWMQCCP-IRLDBZIGSA-N	2	2	453.536	-0.924	40	0		JBABLP
COc1cc(C[N@H+]2CC[C@@](O)(CNC(=O)c3cnc[nH]3)[C@H](O)C2)ccc1OCC[NH+]1CCOCC1	ZINC000257311423	570141931	/nfs/dbraw/zinc/14/19/31/570141931.db2.gz	UJJNSBUSPZIJHL-ISKFKSNPSA-N	2	2	489.573	-0.143	40	0		JBABLP
COc1cc(C[N@@H+]2CC[C@@](O)(CNC(=O)c3cnc[nH]3)[C@H](O)C2)ccc1OCC[NH+]1CCOCC1	ZINC000257311423	570141930	/nfs/dbraw/zinc/14/19/30/570141930.db2.gz	UJJNSBUSPZIJHL-ISKFKSNPSA-N	2	2	489.573	-0.143	40	0		JBABLP
COc1cc(C[N@H+]2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)ccc1OCC[NH+]1CCOCC1	ZINC000257321907	570145025	/nfs/dbraw/zinc/14/50/25/570145025.db2.gz	WDUIDJANLSUHIW-NHCUHLMSSA-N	2	2	473.592	-0.747	40	0		JBABLP
COc1cc(C[N@@H+]2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)ccc1OCC[NH+]1CCOCC1	ZINC000257321907	570145024	/nfs/dbraw/zinc/14/50/24/570145024.db2.gz	WDUIDJANLSUHIW-NHCUHLMSSA-N	2	2	473.592	-0.747	40	0		JBABLP
C[NH+](C)CCCN(CC(=O)CN(CCC[NH+](C)C)[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000575423571	1067933579	/nfs/dbraw/zinc/93/35/79/1067933579.db2.gz	OPBPBIWRTDQXFM-BGYRXZFFSA-N	2	2	494.724	-0.563	40	0		JBABLP
C[NH+](C)CCCN(CC(=O)CN(CCC[NH+](C)C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	ZINC000575423575	1067933562	/nfs/dbraw/zinc/93/35/62/1067933562.db2.gz	OPBPBIWRTDQXFM-PMACEKPBSA-N	2	2	494.724	-0.563	40	0		JBABLP
C[NH+](C)CCCN(CC(=O)CN(CCC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000575423576	1067933612	/nfs/dbraw/zinc/93/36/12/1067933612.db2.gz	OPBPBIWRTDQXFM-WOJBJXKFSA-N	2	2	494.724	-0.563	40	0		JBABLP
O=C(NC[C@]1(O)CC[N@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@H]1O)c1cnc[nH]1	ZINC000585271264	1067718059	/nfs/dbraw/zinc/71/80/59/1067718059.db2.gz	DRHBYILEGUHFRN-FYYLOGMGSA-N	2	2	459.547	-0.152	40	0		JBABLP
O=C(NC[C@]1(O)CC[N@@H+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@H]1O)c1cnc[nH]1	ZINC000585271264	1067718051	/nfs/dbraw/zinc/71/80/51/1067718051.db2.gz	DRHBYILEGUHFRN-FYYLOGMGSA-N	2	2	459.547	-0.152	40	0		JBABLP
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH+]2CCC(c3c[nH+]cn3CCO)CC2)C1	ZINC000585292242	1067719365	/nfs/dbraw/zinc/71/93/65/1067719365.db2.gz	ZAVASGXCSJMSGK-RTWAWAEBSA-N	2	2	450.561	-0.149	40	0		JBABLP