smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1n[n-]c(=S)n(N=Cc2ccc([O-])c([N+](=O)[O-])c2)c1=O	ZINC000008228286	352132320	/nfs/dbraw/zinc/13/23/20/352132320.db2.gz	PJCCPJGVOPCHIY-LFYBBSHMSA-N	-2	0	307.291	1.105	40	30		DDEBRL
O=C([O-])[C@H](Cc1c[nH]cn1)N=Cc1cccc([N+](=O)[O-])c1[O-]	ZINC000019118063	182105415	/nfs/dbraw/zinc/10/54/15/182105415.db2.gz	KXJXGVOFINYICF-XSFFOXFNSA-N	-2	0	304.262	1.138	40	30		DDEBRL
[O-]c1c(Br)cc(Cl)cc1CN=Nc1nnn[n-]1	ZINC000006452811	181341988	/nfs/dbraw/zinc/34/19/88/181341988.db2.gz	FOCUJQMCNFHZRS-QDEBKDIKSA-N	-2	0	317.534	1.767	40	30		DDEBRL
CCCCCCCC[C@@H]1C(=O)O[C@@H](C(=O)[O-])[C@@]1(O)C(=O)[O-]	ZINC000253408808	408815268	/nfs/dbraw/zinc/81/52/68/408815268.db2.gz	YTGLTAKRHYYKCI-ISTVAULSSA-N	-2	0	302.323	1.179	40	30	biogenic,in-vitro	DDEBRL
O=C([O-])[C@H](Cc1c[nH]cn1)N=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000035183118	526304802	/nfs/dbraw/zinc/30/48/02/526304802.db2.gz	VZWACGKPJOYQRU-QZSDQICDSA-N	-2	0	304.262	1.138	40	30		DDEBRL
O=C([O-])c1cc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)ccc1O	ZINC000012503280	526347675	/nfs/dbraw/zinc/34/76/75/526347675.db2.gz	ULGVHUUBIHTFAM-PXNMLYILSA-N	-2	0	302.242	1.008	40	30	in-vitro	DDEBRL
O=C([O-])[C@@H](Cc1c[nH]cn1)N=Cc1cccc([N+](=O)[O-])c1[O-]	ZINC000019118061	182105444	/nfs/dbraw/zinc/10/54/44/182105444.db2.gz	KXJXGVOFINYICF-WEAXSSFESA-N	-2	0	304.262	1.138	40	30		DDEBRL
O=C([O-])C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000003157333	406714509	/nfs/dbraw/zinc/71/45/09/406714509.db2.gz	WCZLMBODZIYIHR-UHFFFAOYSA-N	-2	0	303.105	1.358	40	30		DDEBRL
CCCCCCCC[C@@H]1C(=O)O[C@@H](C(=O)[O-])[C@]1(O)C(=O)[O-]	ZINC000253408798	282653107	/nfs/dbraw/zinc/65/31/07/282653107.db2.gz	YTGLTAKRHYYKCI-BFVZDQMLSA-N	-2	0	302.323	1.179	40	30	biogenic,in-vitro	DDEBRL
O=C([O-])CCC(N=Nc1cc(Cl)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000016385165	406882360	/nfs/dbraw/zinc/88/23/60/406882360.db2.gz	ZVEIPQJMMWHBQQ-NTUHNPAUSA-N	-2	0	315.669	1.966	40	30		DDEBRL
N#Cc1cn([C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c(=O)[n-]c1=O	ZINC000585090166	483919491	/nfs/dbraw/zinc/91/94/91/483919491.db2.gz	LDWBGYPEMXIARV-CYBMUJFWSA-N	-2	0	324.296	1.170	40	30		DDEBRL
N#CCOc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000016448959	182044967	/nfs/dbraw/zinc/04/49/67/182044967.db2.gz	ZHFJNLHUJGOQHI-AATRIKPKSA-N	-2	0	314.257	1.456	40	30		DDEBRL
CCCCCCCC[C@@H]1C(=O)O[C@H](C(=O)[O-])[C@]1(O)C(=O)[O-]	ZINC000253408812	282653136	/nfs/dbraw/zinc/65/31/36/282653136.db2.gz	YTGLTAKRHYYKCI-RULNRJAQSA-N	-2	0	302.323	1.179	40	30	biogenic,in-vitro	DDEBRL
O=C([O-])c1cc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)ccc1O	ZINC000095536736	185379460	/nfs/dbraw/zinc/37/94/60/185379460.db2.gz	ULGVHUUBIHTFAM-LZYBPNLTSA-N	-2	0	302.242	1.008	40	30		DDEBRL
CCOC(=O)C(C(N)=O)=C([O-])C(=O)C=C([O-])c1ccc(F)cc1	ZINC000102780933	407327093	/nfs/dbraw/zinc/32/70/93/407327093.db2.gz	KFRTUFUODACDJA-FREZGGHOSA-N	-2	0	323.276	1.311	40	30		DDEBRL
CCOC(=O)C(C(N)=O)=C([O-])C(=O)C=C([O-])c1ccc(F)cc1	ZINC000100128734	407307364	/nfs/dbraw/zinc/30/73/64/407307364.db2.gz	KFRTUFUODACDJA-ZRPHCTNZSA-N	-2	0	323.276	1.311	40	30		DDEBRL
Cc1ccc(S(=O)(=O)NC(=CC(=O)[O-])CCC(=O)[O-])cc1	ZINC000584577860	337367418	/nfs/dbraw/zinc/36/74/18/337367418.db2.gz	NYWKCIIVUGUQOX-GXDHUFHOSA-N	-2	0	313.331	1.464	40	30		DDEBRL
O=C([O-])[C@@H](Cc1c[nH]cn1)N=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000035183119	527647882	/nfs/dbraw/zinc/64/78/82/527647882.db2.gz	VZWACGKPJOYQRU-WFWRNDJQSA-N	-2	0	304.262	1.138	40	30		DDEBRL
CCCCCCCC[C@@H]1C(=O)O[C@H](C(=O)[O-])[C@@]1(O)C(=O)[O-]	ZINC000253408804	282653132	/nfs/dbraw/zinc/65/31/32/282653132.db2.gz	YTGLTAKRHYYKCI-GPCCPHFNSA-N	-2	0	302.323	1.179	40	30	biogenic,in-vitro	DDEBRL
N#Cc1cn([C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c(=O)[n-]c1=O	ZINC000585090167	483919022	/nfs/dbraw/zinc/91/90/22/483919022.db2.gz	LDWBGYPEMXIARV-ZDUSSCGKSA-N	-2	0	324.296	1.170	40	30		DDEBRL
O=C([O-])CCSC1=CC(=O)C(SCCC(=O)[O-])=CC1=O	ZINC000001698424	406676185	/nfs/dbraw/zinc/67/61/85/406676185.db2.gz	VJLCVMNLDCECNX-UHFFFAOYSA-N	-2	0	316.356	1.322	40	30		DDEBRL
O=[N+]([O-])c1ccc(NN=Cc2cc([N+](=O)[O-])c([O-])cc2[O-])nc1	ZINC000408749687	418811716	/nfs/dbraw/zinc/81/17/16/418811716.db2.gz	ITHLVIQRJNORJV-RZNTYIFUSA-N	-2	0	319.233	1.755	40	30		DDEBRL
O=C([O-])c1ccc(NN=C2C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000038290750	407000152	/nfs/dbraw/zinc/00/01/52/407000152.db2.gz	WHHKFYIJCBGZPD-UHFFFAOYSA-N	-2	0	310.653	1.012	40	30		DDEBRL
O=C([O-])c1ccc(Cl)c(NN=C2C(=O)[N-]C(=O)NC2=O)c1	ZINC000038290751	304244507	/nfs/dbraw/zinc/24/45/07/304244507.db2.gz	UCXMVHPZDJHBDA-UHFFFAOYSA-N	-2	0	310.653	1.012	40	30		DDEBRL