smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H]([NH3+])[C@@H]2SC1	ZINC000002090292	483694132	/nfs/dbraw/zinc/69/41/32/483694132.db2.gz	YTUNICCSPPTMJY-RRAGMBSWSA-N	-1	1	371.400	-1.858	40	0		FAABMM
Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H]([NH3+])[C@@H]2SC1	ZINC000002090292	483694125	/nfs/dbraw/zinc/69/41/25/483694125.db2.gz	YTUNICCSPPTMJY-RRAGMBSWSA-N	-1	1	371.400	-1.858	40	0		FAABMM
O=C([O-])[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1	ZINC000002391087	482887358	/nfs/dbraw/zinc/88/73/58/482887358.db2.gz	ITYONPBTNRIEBA-GRYCIOLGSA-N	-1	1	363.374	-1.209	40	0		FAABMM
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1[O-]	ZINC000004348410	206177176	/nfs/dbraw/zinc/17/71/76/206177176.db2.gz	CRSFLLTWRCYNNX-PHVBXJGCSA-N	-1	1	370.310	-1.314	40	0	biogenic,in-vitro	FAABMM
COc1cc2ccc(=O)oc2c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1[O-]	ZINC000004544766	483347638	/nfs/dbraw/zinc/34/76/38/483347638.db2.gz	CRSFLLTWRCYNNX-TXRSOIPOSA-N	-1	1	370.310	-1.314	40	0	biogenic,in-vitro	FAABMM
COc1cc2ccc(=O)oc2c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1[O-]	ZINC000004544767	482715420	/nfs/dbraw/zinc/71/54/20/482715420.db2.gz	CRSFLLTWRCYNNX-RPHDFDQUSA-N	-1	1	370.310	-1.314	40	0	biogenic,in-vitro	FAABMM
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1[O-]	ZINC000004544768	206230320	/nfs/dbraw/zinc/23/03/20/206230320.db2.gz	CRSFLLTWRCYNNX-ONLLLNKHSA-N	-1	1	370.310	-1.314	40	0	biogenic,in-vitro	FAABMM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000004899473	483283825	/nfs/dbraw/zinc/28/38/25/483283825.db2.gz	ITYONPBTNRIEBA-SRVKXCTJSA-N	-1	1	363.374	-1.209	40	0		FAABMM
CSc1nc2c(nc(N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000005546013	207104896	/nfs/dbraw/zinc/10/48/96/207104896.db2.gz	ZQRNZCAZNTVNPW-DALOQIEPSA-N	-1	1	359.364	-2.604	40	0		FAABMM
CSc1nc2c(nc(N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000005546015	204214301	/nfs/dbraw/zinc/21/43/01/204214301.db2.gz	ZQRNZCAZNTVNPW-NUPWSADLSA-N	-1	1	359.364	-2.604	40	0		FAABMM
COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1[O-]	ZINC000013424699	483713365	/nfs/dbraw/zinc/71/33/65/483713365.db2.gz	CRSFLLTWRCYNNX-GDFYCBJMSA-N	-1	1	370.310	-1.314	40	0	in-vitro	FAABMM
COc1cc2ccc(=O)oc2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1[O-]	ZINC000013424931	206302715	/nfs/dbraw/zinc/30/27/15/206302715.db2.gz	CRSFLLTWRCYNNX-BKQKJWSFSA-N	-1	1	370.310	-1.314	40	0	in-vitro	FAABMM
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CN)C(=O)[O-]	ZINC000015721338	482545156	/nfs/dbraw/zinc/54/51/56/482545156.db2.gz	KFAHJBXSCMRXIA-RBXMUDONSA-N	-1	1	359.383	-2.952	40	0	in-vitro	FAABMM
Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@@H]2SC1	ZINC000016027484	482545095	/nfs/dbraw/zinc/54/50/95/482545095.db2.gz	YTUNICCSPPTMJY-FWOIEVBISA-N	-1	1	371.400	-1.446	40	0		FAABMM
Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@@H]2SC1	ZINC000016027484	482545082	/nfs/dbraw/zinc/54/50/82/482545082.db2.gz	YTUNICCSPPTMJY-FWOIEVBISA-N	-1	1	371.400	-1.446	40	0		FAABMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]Cc1ccc(S(N)(=O)=O)cc1	ZINC000020033655	482548833	/nfs/dbraw/zinc/54/88/33/482548833.db2.gz	KNENUAARCSPFKD-UHFFFAOYSA-N	-1	1	374.400	-1.502	40	0		FAABMM
O=C([O-])[C@@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1	ZINC000033949581	483533194	/nfs/dbraw/zinc/53/31/94/483533194.db2.gz	ITYONPBTNRIEBA-UTUOFQBUSA-N	-1	1	363.374	-1.209	40	0		FAABMM
CN1NC(=O)C(=O)N[C@H]1SCC1=C(C(=O)[O-])[C@H]2C(=O)[C@@H](N)[C@H]2SC1	ZINC000035565109	208129615	/nfs/dbraw/zinc/12/96/15/208129615.db2.gz	YQOXEBPMLKJSDG-PSTABDFQSA-N	-1	1	372.428	-1.881	40	0		FAABMM
CN1NC(=O)C(=O)N[C@@H]1SCC1=C(C(=O)[O-])[C@H]2C(=O)[C@@H](N)[C@H]2SC1	ZINC000035565110	482562179	/nfs/dbraw/zinc/56/21/79/482562179.db2.gz	YQOXEBPMLKJSDG-HNPBVJADSA-N	-1	1	372.428	-1.881	40	0		FAABMM
COC(=O)C([O-])=C(C(=O)OC)C(=O)C(=O)Nc1ccccc1C(N)=O	ZINC000102979494	222316322	/nfs/dbraw/zinc/31/63/22/222316322.db2.gz	NZDBOPVVNCJSDC-VIFPVBQESA-N	-1	1	350.283	-1.176	40	0		FAABMM
COC(=O)C([O-])=C(C(=O)OC)C(=O)C(=O)Nc1ccccc1C(N)=O	ZINC000102979496	222316153	/nfs/dbraw/zinc/31/61/53/222316153.db2.gz	NZDBOPVVNCJSDC-SECBINFHSA-N	-1	1	350.283	-1.176	40	0		FAABMM
CN1NC(=O)C(=O)N[C@@H]1SCC1=C(C(=O)[O-])[C@@H]2C(=O)[C@H](N)[C@@H]2SC1	ZINC000245224554	483362202	/nfs/dbraw/zinc/36/22/02/483362202.db2.gz	YQOXEBPMLKJSDG-HQSAUTQVSA-N	-1	1	372.428	-1.041	40	0		FAABMM
CN1NC(=O)C(=O)N[C@@H]1SCC1=C(C(=O)[O-])[C@@H]2C(=O)[C@H](N)[C@H]2SC1	ZINC000245224555	483361958	/nfs/dbraw/zinc/36/19/58/483361958.db2.gz	YQOXEBPMLKJSDG-ICKFKABQSA-N	-1	1	372.428	-1.041	40	0		FAABMM
CN1NC(=O)C(=O)N[C@@H]1SCC1=C(C(=O)[O-])[C@@H]2C(=O)[C@@H](N)[C@H]2SC1	ZINC000245224556	483362330	/nfs/dbraw/zinc/36/23/30/483362330.db2.gz	YQOXEBPMLKJSDG-SUVHFNJVSA-N	-1	1	372.428	-1.041	40	0		FAABMM
CN1NC(=O)C(=O)N[C@@H]1SCC1=C(C(=O)[O-])[C@@H]2C(=O)[C@@H](N)[C@@H]2SC1	ZINC000245224557	483361569	/nfs/dbraw/zinc/36/15/69/483361569.db2.gz	YQOXEBPMLKJSDG-UHXVNSHHSA-N	-1	1	372.428	-1.041	40	0		FAABMM
O=C([O-])[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1	ZINC000247379034	482888832	/nfs/dbraw/zinc/88/88/32/482888832.db2.gz	ITYONPBTNRIEBA-IJLUTSLNSA-N	-1	1	363.374	-1.209	40	0		FAABMM
O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1	ZINC000247379043	482889576	/nfs/dbraw/zinc/88/95/76/482889576.db2.gz	ITYONPBTNRIEBA-WOPDTQHZSA-N	-1	1	363.374	-1.209	40	0		FAABMM
Nc1nc2c(c(=O)[n-]1)N[C@@H](N1CCCCC1)N2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000254743642	482703795	/nfs/dbraw/zinc/70/37/95/482703795.db2.gz	AUVZLGWMRNNVLR-AXHNKSDFSA-N	-1	1	368.394	-1.795	40	0		FAABMM
Nc1nc2c(c(=O)[n-]1)N[C@H](N1CCCCC1)N2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000254743643	482703431	/nfs/dbraw/zinc/70/34/31/482703431.db2.gz	AUVZLGWMRNNVLR-JZYCKWHBSA-N	-1	1	368.394	-1.795	40	0		FAABMM
Nc1nc2c(c(=O)[n-]1)N[C@@H](N1CCCCC1)N2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000254743644	482704554	/nfs/dbraw/zinc/70/45/54/482704554.db2.gz	AUVZLGWMRNNVLR-PPDNFWOQSA-N	-1	1	368.394	-1.795	40	0		FAABMM
Nc1nc2c(c(=O)[n-]1)N[C@H](N1CCCCC1)N2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000254743645	482704598	/nfs/dbraw/zinc/70/45/98/482704598.db2.gz	AUVZLGWMRNNVLR-YGSFWNEXSA-N	-1	1	368.394	-1.795	40	0		FAABMM