smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1c(C)c(C(=O)OC)sc1[N-]N=C1C(=O)NC(=O)NC1=O	ZINC000001788279	570424685	/nfs/dbraw/zinc/42/46/85/570424685.db2.gz	IFOJHWFVKNFQLZ-UHFFFAOYSA-N	-1	1	382.354	0.154	50	30		GCEAMM
O=C([N-]S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)NCO	ZINC000000640483	570963044	/nfs/dbraw/zinc/96/30/44/570963044.db2.gz	QFHPLRJEVIJOGA-UHFFFAOYSA-N	-1	1	375.362	0.629	50	30		GCEAMM
O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)N=C([O-])NCO)cc1	ZINC000000640483	570963047	/nfs/dbraw/zinc/96/30/47/570963047.db2.gz	QFHPLRJEVIJOGA-UHFFFAOYSA-N	-1	1	375.362	0.629	50	30		GCEAMM
C/C(=N/N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(NS(C)(=O)=O)cc1	ZINC000005909477	206218307	/nfs/dbraw/zinc/21/83/07/206218307.db2.gz	FZSNAAHOLQDIBA-OUZNOSRWSA-N	-1	1	384.439	0.844	50	30		GCEAMM
CN(C)C(=O)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1	ZINC000040268301	1200308275	/nfs/dbraw/zinc/30/82/75/1200308275.db2.gz	ARHWCOBPAIVCQA-IBGZPJMESA-N	-1	1	399.451	0.902	50	30		GCEAMM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)C(F)(F)C(F)(F)F	ZINC000005713088	570452552	/nfs/dbraw/zinc/45/25/52/570452552.db2.gz	RUBJGSLXONDMLG-RRKCRQDMSA-N	-1	1	396.215	0.467	50	30		GCEAMM
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=O)[N-]C(=S)NC2=O)cc1	ZINC000006016371	530257497	/nfs/dbraw/zinc/25/74/97/530257497.db2.gz	ZGOIGJNCNYCYMB-UHFFFAOYSA-N	-1	1	383.455	0.856	50	30		GCEAMM
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C(=O)[N-]C(=S)NC2=O)cc1	ZINC000006016371	530257498	/nfs/dbraw/zinc/25/74/98/530257498.db2.gz	ZGOIGJNCNYCYMB-UHFFFAOYSA-N	-1	1	383.455	0.856	50	30		GCEAMM
COc1cc(/C=C/C(=O)c2c([O-])n(C)c(=O)n(C)c2=O)cc([N+](=O)[O-])c1O	ZINC000020504078	521936782	/nfs/dbraw/zinc/93/67/82/521936782.db2.gz	IPXAVBZRUQGVHN-SNAWJCMRSA-N	-1	1	377.309	0.308	50	30		GCEAMM
C=CCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O	ZINC000409414572	526407077	/nfs/dbraw/zinc/40/70/77/526407077.db2.gz	XINFQWFAJGSRAP-KBXCAEBGSA-N	-1	1	386.364	0.607	50	30		GCEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc4c(c3)OCO4)C2)c1=O	ZINC000101455890	519152693	/nfs/dbraw/zinc/15/26/93/519152693.db2.gz	HKUNDXFBFIZOIB-ZDUSSCGKSA-N	-1	1	398.375	0.855	50	30		GCEAMM
COC(=O)c1ccccc1S(=O)(=O)N=C([O-])N(C)c1nc(C)nc(OC)n1	ZINC000000900618	212193173	/nfs/dbraw/zinc/19/31/73/212193173.db2.gz	VLCQZHSMCYCDJL-UHFFFAOYSA-N	-1	1	395.397	0.714	50	30	in-vivo	GCEAMM
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)N(C)c1nc(C)nc(OC)n1	ZINC000000900618	212193176	/nfs/dbraw/zinc/19/31/76/212193176.db2.gz	VLCQZHSMCYCDJL-UHFFFAOYSA-N	-1	1	395.397	0.714	50	30	in-vivo	GCEAMM
COC(=O)c1sccc1S(=O)(=O)N=C([O-])Nc1nc(C)nc(OC)n1	ZINC000001532076	206386123	/nfs/dbraw/zinc/38/61/23/206386123.db2.gz	AHTPATJNIAFOLR-UHFFFAOYSA-N	-1	1	387.399	0.752	50	30	in-vitro	GCEAMM
COC(=O)c1sccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	ZINC000001532076	206386125	/nfs/dbraw/zinc/38/61/25/206386125.db2.gz	AHTPATJNIAFOLR-UHFFFAOYSA-N	-1	1	387.399	0.752	50	30	in-vitro	GCEAMM
CN(C)c1nc(N=NCc2ccc([O-])c([N+](=O)[O-])c2)nc(N2CCOCC2)n1	ZINC000036020505	522326865	/nfs/dbraw/zinc/32/68/65/522326865.db2.gz	WHQKHUZTTUURGY-LICLKQGHSA-N	-1	1	388.388	0.834	50	30		GCEAMM
CN(C)C(=O)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCC#N)cc32)CC1	ZINC000040268303	1200307447	/nfs/dbraw/zinc/30/74/47/1200307447.db2.gz	ARHWCOBPAIVCQA-LJQANCHMSA-N	-1	1	399.451	0.902	50	30		GCEAMM
COC(=O)c1ccccc1S(=O)(=O)N=C([O-])Nc1nc(C)nc(OC)n1	ZINC000001532069	212248915	/nfs/dbraw/zinc/24/89/15/212248915.db2.gz	RSMUVYRMZCOLBH-UHFFFAOYSA-N	-1	1	381.370	0.690	50	30	in-vitro	GCEAMM
COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(C)nc(OC)n1	ZINC000001532069	212248919	/nfs/dbraw/zinc/24/89/19/212248919.db2.gz	RSMUVYRMZCOLBH-UHFFFAOYSA-N	-1	1	381.370	0.690	50	30	in-vitro	GCEAMM
C/C(=N/N=C1\NC(=O)C(CC(=O)[O-])S1)c1ccc(NS(C)(=O)=O)cc1	ZINC000005909466	209124568	/nfs/dbraw/zinc/12/45/68/209124568.db2.gz	FZSNAAHOLQDIBA-FSKGUYTJSA-N	-1	1	384.439	0.844	50	30		GCEAMM
C=CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)c(OCC)c2)C(=O)[N-]C1=S	ZINC000001139705	212101743	/nfs/dbraw/zinc/10/17/43/212101743.db2.gz	FJHGZAQOJNUOGH-XYOKQWHBSA-N	-1	1	389.433	0.762	50	30		GCEAMM
C=CCn1c(=O)[nH]c([O-])c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1=O	ZINC000020760056	519198329	/nfs/dbraw/zinc/19/83/29/519198329.db2.gz	KEHQKKNZQJETFS-CQSZACIVSA-N	-1	1	387.392	0.743	50	30	biogenic	GCEAMM
Cc1[nH]c(=O)[nH]c(=O)c1C=Nn1cc([O-])c(-c2nc3ccccc3s2)c1N	ZINC000013693449	525401804	/nfs/dbraw/zinc/40/18/04/525401804.db2.gz	GHXOMKXEUWLZBV-KPSZGOFPSA-N	-1	1	382.405	0.527	50	30		GCEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OCC(N)=O)cc1)CC(=O)N2	ZINC000086058014	212149128	/nfs/dbraw/zinc/14/91/28/212149128.db2.gz	ZWSSAEMMIGVANY-GFCCVEGCSA-N	-1	1	384.417	0.833	50	30		GCEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc4c(c3)OCO4)C2)c1=O	ZINC000101455891	519152505	/nfs/dbraw/zinc/15/25/05/519152505.db2.gz	HKUNDXFBFIZOIB-CYBMUJFWSA-N	-1	1	398.375	0.855	50	30		GCEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OCC(N)=O)cc1)CC(=O)N2	ZINC000086058015	206296759	/nfs/dbraw/zinc/29/67/59/206296759.db2.gz	ZWSSAEMMIGVANY-LBPRGKRZSA-N	-1	1	384.417	0.833	50	30		GCEAMM
C=CCn1c(=O)[nH]c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1=O	ZINC000020760060	519195712	/nfs/dbraw/zinc/19/57/12/519195712.db2.gz	KEHQKKNZQJETFS-AWEZNQCLSA-N	-1	1	387.392	0.743	50	30	biogenic	GCEAMM
C=CCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O	ZINC000409414573	526407298	/nfs/dbraw/zinc/40/72/98/526407298.db2.gz	XINFQWFAJGSRAP-KSSFIOAISA-N	-1	1	386.364	0.607	50	30		GCEAMM