smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c(C)cc2c(=O)oc3c(OC)c([O-])cc4c(=O)oc1c2c43	ZINC000095485957	560061955	/nfs/dbraw/zinc/06/19/55/560061955.db2.gz	WIDSIKIEQMLLRU-UHFFFAOYSA-N	-1	0	328.276	2.522	1	5	biogenic,in-vitro	EFBFRM
COc1cc2c(cc1OC)C([O-])=C(C(=O)c1cccc([N+](=O)[O-])c1)C2	ZINC000101968031	219176389	/nfs/dbraw/zinc/17/63/89/219176389.db2.gz	DPLLIALERNRQER-CQSZACIVSA-N	-1	0	341.319	2.850	1	5		EFBFRM
O=C([O-])CCc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000103299070	219285980	/nfs/dbraw/zinc/28/59/80/219285980.db2.gz	IARMEABFYWUHOB-UHFFFAOYSA-N	-1	0	342.351	2.585	1	5		EFBFRM
CS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1OCCc1ccccc1	ZINC000035324140	213022045	/nfs/dbraw/zinc/02/20/45/213022045.db2.gz	YEOIOGREMRJRBQ-UHFFFAOYSA-N	-1	0	336.369	2.588	1	5		EFBFRM
O=C1NC(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3[O-])o2)S1	ZINC000035962268	213053327	/nfs/dbraw/zinc/05/33/27/213053327.db2.gz	LHLYMMBFSIKWMS-WDZFZDKYSA-N	-1	0	332.293	2.884	1	5		EFBFRM
O=C([O-])c1ccc(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000000235599	304250356	/nfs/dbraw/zinc/25/03/56/304250356.db2.gz	LOIKFHMFENRXTR-UHFFFAOYSA-N	-1	0	341.728	2.779	1	5		EFBFRM
O=C([O-])CCOn1c2cc([N+](=O)[O-])ccc2nc1-c1ccccc1	ZINC000028957079	202179686	/nfs/dbraw/zinc/17/96/86/202179686.db2.gz	HYLNEAKHEBQCRF-UHFFFAOYSA-N	-1	0	327.296	2.515	1	5		EFBFRM
O=C([O-])c1cc([N+](=O)[O-])c(N2CCc3ccccc3C2)c([N+](=O)[O-])c1	ZINC000073200346	203259408	/nfs/dbraw/zinc/25/94/08/203259408.db2.gz	UGWANONAPQLCBU-UHFFFAOYSA-N	-1	0	343.295	2.764	1	5		EFBFRM
O=c1oc2cc(OCCOc3ccccc3)ccc2c([O-])c1[N+](=O)[O-]	ZINC000169337534	206552550	/nfs/dbraw/zinc/55/25/50/206552550.db2.gz	DTPXJSSWIRJJFP-UHFFFAOYSA-N	-1	0	343.291	2.865	1	5		EFBFRM
O=C1C[C@H]2C[C@H]2C(=O)C1=C([O-])c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000103275126	219281205	/nfs/dbraw/zinc/28/12/05/219281205.db2.gz	YMQKLEAXQLETTD-JSTDYGSISA-N	-1	0	341.241	2.591	1	5		EFBFRM
Cc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1	ZINC000005260133	210427484	/nfs/dbraw/zinc/42/74/84/210427484.db2.gz	YOCXYMXHTWRRSO-UHFFFAOYSA-N	-1	0	337.313	2.612	1	5		EFBFRM
NC(=O)c1cccc(-c2nc3cc(C(=O)[O-])ccc3c3cncnc32)c1	ZINC000073223825	216366851	/nfs/dbraw/zinc/36/68/51/216366851.db2.gz	WRIRTVYNDFTPPB-UHFFFAOYSA-N	-1	0	344.330	2.642	1	5		EFBFRM
COc1cc2c(cc1OC)C([O-])=C(C(=O)c1cccc([N+](=O)[O-])c1)C2	ZINC000101968028	219176767	/nfs/dbraw/zinc/17/67/67/219176767.db2.gz	DPLLIALERNRQER-AWEZNQCLSA-N	-1	0	341.319	2.850	1	5		EFBFRM
CCCCCOCc1nc2ccc([N+](=O)[O-])cc2c(O)c1C(=O)[O-]	ZINC000169308236	528231306	/nfs/dbraw/zinc/23/13/06/528231306.db2.gz	LBUOIGCRCGODLO-UHFFFAOYSA-N	-1	0	334.328	2.841	1	5		EFBFRM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nccc3ccccc32)cc1	ZINC000103279465	204072302	/nfs/dbraw/zinc/07/23/02/204072302.db2.gz	CPLCAXMQQYCQNV-UHFFFAOYSA-N	-1	0	329.337	2.944	1	5		EFBFRM
O=c1nc2[nH]c3ccnc(-c4ccc([O-])c([N+](=O)[O-])c4)c3cc-2s1	ZINC000013741979	518203149	/nfs/dbraw/zinc/20/31/49/518203149.db2.gz	ANHWTEGPJJZDPE-UHFFFAOYSA-N	-1	0	340.320	2.814	1	5		EFBFRM
Cc1ccn2c(c1)nc(-c1cc([N+](=O)[O-])c([O-])cc1[O-])c2C[NH+](C)C	ZINC000103214674	204068216	/nfs/dbraw/zinc/06/82/16/204068216.db2.gz	HDPHWKYQKGOEBF-UHFFFAOYSA-N	-1	0	342.355	2.691	1	5		EFBFRM
O=C1C[C@H]2C[C@H]2C(=O)C1=C([O-])c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000103275128	219281154	/nfs/dbraw/zinc/28/11/54/219281154.db2.gz	YMQKLEAXQLETTD-AKGNYGMASA-N	-1	0	341.241	2.591	1	5		EFBFRM
Cc1cc(C)n(Cc2n[n-]c(=S)n2-c2ccc([N+](=O)[O-])cc2)n1	ZINC000103276306	219281628	/nfs/dbraw/zinc/28/16/28/219281628.db2.gz	FLUUIZSZHGOSGO-UHFFFAOYSA-N	-1	0	330.373	2.700	1	5		EFBFRM
Cc1nnc2c3ccccc3c(-c3cc(C(=O)[O-])cc([N+](=O)[O-])c3)nn12	ZINC000103240718	219274143	/nfs/dbraw/zinc/27/41/43/219274143.db2.gz	PJLRUDRKRLZBPF-UHFFFAOYSA-N	-1	0	349.306	2.859	1	5		EFBFRM
O=c1nc2n(-c3ccccc3F)c3cccc(Cl)c3cc-2c(=O)[n-]1	ZINC000028640850	212628843	/nfs/dbraw/zinc/62/88/43/212628843.db2.gz	FTZJPVACCUYPRH-UHFFFAOYSA-N	-1	0	341.729	2.971	1	5		EFBFRM
O=C([O-])CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1	ZINC000006251339	717104537	/nfs/dbraw/zinc/10/45/37/717104537.db2.gz	RKJXWOJUCCBWSC-UHFFFAOYSA-N	-1	0	334.416	2.921	1	5	in-vivo	EFBFRM
O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2c1ccc([O-])c2[N+](=O)[O-]	ZINC000013738755	211627019	/nfs/dbraw/zinc/62/70/19/211627019.db2.gz	ZLYYLDRAOQDFFQ-UHFFFAOYSA-N	-1	0	328.236	2.982	1	5		EFBFRM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(NC3CC3)cc21	ZINC000005834342	210545271	/nfs/dbraw/zinc/54/52/71/210545271.db2.gz	RIBTUVNZCIAWLZ-UHFFFAOYSA-N	-1	0	345.355	2.937	1	5		EFBFRM