smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(C=NNc2nc([O-])c(CC(=O)[O-])s2)ccc1OCc1ccc(Cl)cc1	ZINC000013544804	555489782	/nfs/dbraw/zinc/48/97/82/555489782.db2.gz	BCUOYMPIZXYQBA-RIDKEVFESA-N	-2	1	461.927	3.714	50	30		JHEAML
Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[N-]S(=O)(=O)c3ccc(F)cc3F)c2)cc1	ZINC000040129711	569816944	/nfs/dbraw/zinc/81/69/44/569816944.db2.gz	GCMVZGBFCXPRTL-UHFFFAOYSA-N	-2	1	466.487	3.768	50	30		JHEAML
O=C([O-])COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000008846454	527617451	/nfs/dbraw/zinc/61/74/51/527617451.db2.gz	APXCVKRTGDEGAU-JOCHJYFZSA-N	-2	1	474.425	3.841	50	30		JHEAML
CCOc1cc(C=NNc2nc([O-])c(CC(=O)[O-])s2)ccc1OCc1ccccc1Cl	ZINC000013544808	555489754	/nfs/dbraw/zinc/48/97/54/555489754.db2.gz	QBRUIKYPTZKOAV-RIDKEVFESA-N	-2	1	461.927	3.714	50	30		JHEAML
N#CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	ZINC000032961979	569602758	/nfs/dbraw/zinc/60/27/58/569602758.db2.gz	ITTAWTAXPRWMNL-UHFFFAOYSA-N	-2	1	483.377	3.528	50	30		JHEAML
CCOc1ccc(C(=O)C=C([O-])C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000253471333	570099305	/nfs/dbraw/zinc/09/93/05/570099305.db2.gz	PPRPNJFFRIKDOL-UYRXBGFRSA-N	-2	1	473.532	3.606	50	30		JHEAML
CCOc1cc(C=NNc2nc([O-])c(CC(=O)[O-])s2)ccc1OCc1ccccc1Cl	ZINC000013544806	555489778	/nfs/dbraw/zinc/48/97/78/555489778.db2.gz	QBRUIKYPTZKOAV-TYLRVVQJSA-N	-2	1	461.927	3.714	50	30		JHEAML
C=CCc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000020030309	555605280	/nfs/dbraw/zinc/60/52/80/555605280.db2.gz	UYKCCRFIKRTIJP-UHFFFAOYSA-N	-2	1	466.515	3.846	50	30		JHEAML
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000020030309	555605283	/nfs/dbraw/zinc/60/52/83/555605283.db2.gz	UYKCCRFIKRTIJP-UHFFFAOYSA-N	-2	1	466.515	3.846	50	30		JHEAML
C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000020030309	555605284	/nfs/dbraw/zinc/60/52/84/555605284.db2.gz	UYKCCRFIKRTIJP-UHFFFAOYSA-N	-2	1	466.515	3.846	50	30		JHEAML
CCOc1cc(C=NNc2nc([O-])c(CC(=O)[O-])s2)ccc1OCc1ccc(Cl)cc1	ZINC000013544802	555489806	/nfs/dbraw/zinc/48/98/06/555489806.db2.gz	BCUOYMPIZXYQBA-TYLRVVQJSA-N	-2	1	461.927	3.714	50	30		JHEAML
COc1cc([C@@H](CC(=O)[O-])c2c3c(ccc2[O-])C(=O)/C(=C\c2cccnc2)O3)cc(OC)c1O	ZINC000217967423	569882315	/nfs/dbraw/zinc/88/23/15/569882315.db2.gz	PVPXAZAYPXRDBK-YSNFCQRUSA-N	-2	1	463.442	3.733	50	30	biogenic	JHEAML
O=C([O-])c1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000008763910	554664464	/nfs/dbraw/zinc/66/44/64/554664464.db2.gz	SHWIONPIUOUFNT-HXUWFJFHSA-N	-2	1	460.398	3.782	50	30		JHEAML
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Cl)c1OCc1ccccc1C#N	ZINC000009295542	194671650	/nfs/dbraw/zinc/67/16/50/194671650.db2.gz	NZWOMNGMHNCMAJ-VOTSOKGWSA-N	-2	1	454.826	3.667	50	30		JHEAML
O=C([O-])COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000008846455	554744868	/nfs/dbraw/zinc/74/48/68/554744868.db2.gz	APXCVKRTGDEGAU-QFIPXVFZSA-N	-2	1	474.425	3.841	50	30		JHEAML
COc1ccc(C=NNc2nc([O-])c(CC(=O)[O-])s2)cc1OCc1ccc(Cl)cc1Cl	ZINC000008687546	562953462	/nfs/dbraw/zinc/95/34/62/562953462.db2.gz	RPQLSLJHTBQUJZ-OYCFWJGQSA-N	-2	1	482.345	3.977	50	30		JHEAML
O=C([O-])c1cc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000008763911	554664435	/nfs/dbraw/zinc/66/44/35/554664435.db2.gz	SHWIONPIUOUFNT-FQEVSTJZSA-N	-2	1	460.398	3.782	50	30	in-vitro	JHEAML
[O-]c1c(Br)cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c(Br)c1O	ZINC000013477129	555403061	/nfs/dbraw/zinc/40/30/61/555403061.db2.gz	GHCYCIQMDHDLPU-KPSZGOFPSA-N	-2	1	478.104	3.888	50	30		JHEAML
COc1cc([C@H](CC(=O)[O-])c2c3c(ccc2[O-])C(=O)/C(=C\c2cccnc2)O3)cc(OC)c1O	ZINC000217967365	569882285	/nfs/dbraw/zinc/88/22/85/569882285.db2.gz	PVPXAZAYPXRDBK-MTRWVZMLSA-N	-2	1	463.442	3.733	50	30	biogenic	JHEAML
COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000008846437	554744972	/nfs/dbraw/zinc/74/49/72/554744972.db2.gz	SDVRKYIBGRDMJK-QHCPKHFHSA-N	-2	1	487.464	3.720	50	30		JHEAML
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1	ZINC000008846436	554744988	/nfs/dbraw/zinc/74/49/88/554744988.db2.gz	SDVRKYIBGRDMJK-HSZRJFAPSA-N	-2	1	487.464	3.720	50	30		JHEAML
COc1ccc(C=NNc2nc([O-])c(CC(=O)[O-])s2)cc1OCc1ccc(Cl)cc1Cl	ZINC000008687547	562953449	/nfs/dbraw/zinc/95/34/49/562953449.db2.gz	RPQLSLJHTBQUJZ-WFBSDAATSA-N	-2	1	482.345	3.977	50	30		JHEAML