smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([O-])c(C[NH3+])c1	20083515	534198237	/nfs/dbraw/zinc/19/82/37/534198237.db2.gz	HURFIFVKMMRHHO-UHFFFAOYSA-N	0	3	153.181	0.860	50	10	in-vitro	ACCAHN
Cc1nonc1[N+](=O)[N-]C#N	225410888	534972393	/nfs/dbraw/zinc/97/23/93/534972393.db2.gz	CABANVLVOFGCHW-UHFFFAOYSA-N	0	3	154.109	0.345	50	10		ACCAHN
[O-]c1cccc2c1C[NH2+]CCO2	107160559	573391366	/nfs/dbraw/zinc/39/13/66/573391366.db2.gz	SVZOUBOXWBVTIF-UHFFFAOYSA-N	0	3	165.192	0.874	50	10		ACCAHN
COC(=O)[C@H](C)CC([O-])=C[N+]#N	6471099	582547862	/nfs/dbraw/zinc/54/78/62/582547862.db2.gz	CVIQVPSMEFUPFG-RXMQYKEDSA-N	0	3	170.168	0.055	50	10		ACCAHN
COC(=O)[C@@H](C)CC([O-])=C[N+]#N	6470899	582547895	/nfs/dbraw/zinc/54/78/95/582547895.db2.gz	CVIQVPSMEFUPFG-YFKPBYRVSA-N	0	3	170.168	0.055	50	10		ACCAHN
Nc1ccc(N2CCNCC2)cc1	265626	132178546	/nfs/dbraw/zinc/17/85/46/132178546.db2.gz	VAVOYRCCWLRTMS-UHFFFAOYSA-N	0	3	177.251	0.678	50	10	in-vitro	ACCAHN
C[NH2+]Cc1cc(O)ccc1[O-]	34599052	168016746	/nfs/dbraw/zinc/01/67/46/168016746.db2.gz	UEKKQTVFAKFQQG-UHFFFAOYSA-N	0	3	153.181	0.817	50	10		ACCAHN
CNCc1ccc(O)c(O)c1	22145060	168017588	/nfs/dbraw/zinc/01/75/88/168017588.db2.gz	WWISMTZVJLSIBL-UHFFFAOYSA-N	0	3	153.181	0.817	50	10	in-vitro	ACCAHN
COc1cc([O-])c(C[NH3+])c(OC)c1	83340767	168236780	/nfs/dbraw/zinc/23/67/80/168236780.db2.gz	GPGGJBKVHVBFNB-UHFFFAOYSA-N	0	3	183.207	0.868	50	10		ACCAHN
COc1ccc(C[NH3+])c([O-])c1	8207372	168250006	/nfs/dbraw/zinc/25/00/06/168250006.db2.gz	ALHCLEQKEZOJIY-UHFFFAOYSA-N	0	3	153.181	0.860	50	10	in-vitro	ACCAHN
COc1cccc(C[NH3+])c1[O-]	22142598	168269222	/nfs/dbraw/zinc/26/92/22/168269222.db2.gz	CLJHZQFAKIIMBA-UHFFFAOYSA-N	0	3	153.181	0.860	50	10	in-vitro	ACCAHN
COc1cccc(C[NH2+]CCO)c1[O-]	20597067	168269955	/nfs/dbraw/zinc/26/99/55/168269955.db2.gz	PNAZPHJZLCYWPW-UHFFFAOYSA-N	0	3	197.234	0.483	50	10		ACCAHN
[NH3+]Cc1cc(O)ccc1[O-]	6092090	169219950	/nfs/dbraw/zinc/21/99/50/169219950.db2.gz	KHZCDSSLAQEJBH-UHFFFAOYSA-N	0	3	139.154	0.557	50	10		ACCAHN
[NH3+]Cc1cc(F)ccc1[O-]	58824987	169220143	/nfs/dbraw/zinc/22/01/43/169220143.db2.gz	UYMVQJOKMVAUIS-UHFFFAOYSA-N	0	3	141.145	0.990	50	10	in-vitro	ACCAHN
[NH3+]Cc1ccc(O)cc1[O-]	6092099	169223414	/nfs/dbraw/zinc/22/34/14/169223414.db2.gz	BJJYHNCUAZNAOP-UHFFFAOYSA-N	0	3	139.154	0.557	50	10	in-vitro	ACCAHN
Nc1ccc(C[NH3+])c([O-])c1	40435223	169223626	/nfs/dbraw/zinc/22/36/26/169223626.db2.gz	VFLWNTBCFKHUNS-UHFFFAOYSA-N	0	3	138.170	0.433	50	10		ACCAHN
[NH3+]Cc1ccc(O)c(O)c1[O-]	1574550	169223756	/nfs/dbraw/zinc/22/37/56/169223756.db2.gz	RLVMDCBYSARFDM-UHFFFAOYSA-N	0	3	155.153	0.262	50	10		ACCAHN
[NH3+]Cc1ccccc1[O-]	153936	169224435	/nfs/dbraw/zinc/22/44/35/169224435.db2.gz	KPRZOPQOBJRYSW-UHFFFAOYSA-N	0	3	123.155	0.851	50	10	biogenic,in-vitro	ACCAHN
[NH3+]Cc1cccc(O)c1[O-]	1574552	169224690	/nfs/dbraw/zinc/22/46/90/169224690.db2.gz	OALRPMSYTYFUEP-UHFFFAOYSA-N	0	3	139.154	0.557	50	10		ACCAHN
[NH3+]Cc1c([O-])cccc1O	34173928	169218244	/nfs/dbraw/zinc/21/82/44/169218244.db2.gz	KQJRBPCZRNNVLE-UHFFFAOYSA-N	0	3	139.154	0.557	50	10		ACCAHN
[O-]c1cccc2c1C[NH2+]C2	34368319	171054607	/nfs/dbraw/zinc/05/46/07/171054607.db2.gz	ZSRQKHWUGHTSHQ-UHFFFAOYSA-N	0	3	135.166	0.995	50	10	in-vitro	ACCAHN
CN(C)c1ccc(CNCCO)cc1	1666242	342955610	/nfs/dbraw/zinc/95/56/10/342955610.db2.gz	QMTREYREQKDBSD-UHFFFAOYSA-N	0	3	194.278	0.835	50	10		ACCAHN
Oc1ccc([C@@H]2CNCCO2)cc1O	2383103	351306610	/nfs/dbraw/zinc/30/66/10/351306610.db2.gz	GYJRRQRGZZEHEB-JTQLQIEISA-N	0	3	195.218	0.759	50	10	in-vivo	ACCAHN
Oc1cc2c(cc1O)CNCC2	3847413	351320144	/nfs/dbraw/zinc/32/01/44/351320144.db2.gz	MBFUSGLXKQWVDW-UHFFFAOYSA-N	0	3	165.192	0.744	50	10	endogenous,in-man	ACCAHN
Oc1ccc([C@H]2CNCCO2)cc1O	11422311	351360034	/nfs/dbraw/zinc/36/00/34/351360034.db2.gz	GYJRRQRGZZEHEB-SNVBAGLBSA-N	0	3	195.218	0.759	50	10	in-vivo	ACCAHN
COc1ccc(CNC(N)=[NH2+])c([O-])c1	849093026	630961957	/nfs/dbraw/zinc/96/19/57/630961957.db2.gz	FYJFXYYKSAEJCS-UHFFFAOYSA-N	0	3	195.222	0.384	50	10		ACCAHN