smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1N1C[C@@H]2C[C@@H](c3ccc(C#CC(C)(C)O)s3)[N@@H+]3CCC[C@@]23C1=O	ZINC000012303432	524579733	/nfs/dbraw/zinc/57/97/33/524579733.db2.gz	IZZCKYJFFKIABF-SZUKKWSHSA-N	1	0	436.577	3.822	10	30		IHEERO
N#Cc1cccc(OCC[NH+]2CCC([C@H]3CCCCCN3C(=O)C3CCOCC3)CC2)c1	ZINC000071890558	555746578	/nfs/dbraw/zinc/74/65/78/555746578.db2.gz	YOWPFIAZUQLVMC-RUZDIDTESA-N	1	0	439.600	3.847	10	30		IHEERO
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N@H+](C)CCS)CC2	ZINC000022062061	522993913	/nfs/dbraw/zinc/99/39/13/522993913.db2.gz	SZSJQKUURVMRBG-KRWDZBQOSA-N	1	0	431.554	3.597	10	30		IHEERO
C=CCOc1ccccc1C[N@@H+]1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc3c(c2)OCO3)C1	ZINC000299758134	519070740	/nfs/dbraw/zinc/07/07/40/519070740.db2.gz	DAOXYIXEIBAHCL-IRLDBZIGSA-N	1	0	434.536	3.993	10	30		IHEERO
Cc1ccccc1OCC(=O)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1	ZINC000096309978	569392481	/nfs/dbraw/zinc/39/24/81/569392481.db2.gz	HDBRSAWDQKNUNO-SANMLTNESA-N	1	0	441.535	3.876	10	30		IHEERO
Cc1ccccc1OCC(=O)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NCc1ccccc1	ZINC000096309977	569392447	/nfs/dbraw/zinc/39/24/47/569392447.db2.gz	HDBRSAWDQKNUNO-AREMUKBSSA-N	1	0	441.535	3.876	10	30		IHEERO
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1Cl	ZINC000103106673	523371859	/nfs/dbraw/zinc/37/18/59/523371859.db2.gz	GZJWXPATSGRIBU-LCPUNJGISA-N	1	0	428.916	3.640	10	30		IHEERO
C#CCOC[C@H](O)C[N@@H+](Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146598	518312593	/nfs/dbraw/zinc/31/25/93/518312593.db2.gz	RAOBDOVMSUKBOC-UXHICEINSA-N	1	0	447.362	3.999	10	30		IHEERO
C#CCOC[C@H](O)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000104985127	568623399	/nfs/dbraw/zinc/62/33/99/568623399.db2.gz	RAOBDOVMSUKBOC-WOJBJXKFSA-N	1	0	447.362	3.999	10	30		IHEERO
[NH3+]CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000020101784	569333965	/nfs/dbraw/zinc/33/39/65/569333965.db2.gz	PZPUAMDYOJSQSK-INIZCTEOSA-N	1	0	435.705	3.640	10	30		IHEERO
[NH3+]CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	ZINC000020101787	569333981	/nfs/dbraw/zinc/33/39/81/569333981.db2.gz	PZPUAMDYOJSQSK-MRXNPFEDSA-N	1	0	435.705	3.640	10	30		IHEERO
C#CCOC[C@@H](O)C[N@@H+](Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000036146599	518306117	/nfs/dbraw/zinc/30/61/17/518306117.db2.gz	RAOBDOVMSUKBOC-PMACEKPBSA-N	1	0	447.362	3.999	10	30		IHEERO
CC(C)([NH3+])c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2C#N)cc1	ZINC000006733324	562948256	/nfs/dbraw/zinc/94/82/56/562948256.db2.gz	MROGTPNQSHMKIG-UHFFFAOYSA-N	1	0	442.567	3.827	10	30		IHEERO
N#Cc1cccc(OCC[NH+]2CCC([C@@H]3CCCCCN3C(=O)C3CCOCC3)CC2)c1	ZINC000071890557	557314988	/nfs/dbraw/zinc/31/49/88/557314988.db2.gz	YOWPFIAZUQLVMC-VWLOTQADSA-N	1	0	439.600	3.847	10	30		IHEERO
C#CCOC[C@@H](O)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1	ZINC000104985129	568623559	/nfs/dbraw/zinc/62/35/59/568623559.db2.gz	RAOBDOVMSUKBOC-VQTJNVASSA-N	1	0	447.362	3.999	10	30		IHEERO