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)c1cnc2c3ccccc3ccc2c1Nc1ccc(C(=O)[O-])cc1	ZINC000000952237	203867927	/nfs/dbraw/zinc/86/79/27/203867927.db2.gz	LRNXCENIDVIXPW-UHFFFAOYSA-N	-1	0	386.407	5.007	50	5		GKBARM
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccccc3)c(-c3cccc(Cl)c3)[nH]2)c1	ZINC000005942282	204159243	/nfs/dbraw/zinc/15/92/43/204159243.db2.gz	GPYUCNOPQPPZSD-UHFFFAOYSA-N	-1	0	391.814	5.678	50	5		GKBARM
COc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)cc(Cl)c1O	ZINC000000666044	206314650	/nfs/dbraw/zinc/31/46/50/206314650.db2.gz	OPPXBNSYRDWMRO-UHFFFAOYSA-N	-1	0	379.799	5.121	50	5		GKBARM
O=[N+]([O-])c1ccc([O-])c(C(c2c[nH]c3ccccc32)c2c[nH]c3ccccc32)c1	ZINC000019849797	210303106	/nfs/dbraw/zinc/30/31/06/210303106.db2.gz	QHEVDIFGBRSILE-UHFFFAOYSA-N	-1	0	383.407	5.443	50	5		GKBARM
O=C([O-])C/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc2ccccc2o1	ZINC000021742515	221540110	/nfs/dbraw/zinc/54/01/10/221540110.db2.gz	LSVKGRSBTBLFEN-KAMYIIQDSA-N	-1	0	390.351	5.011	50	5		GKBARM
CCCOc1ccc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)cc1OC	ZINC000002138218	570275725	/nfs/dbraw/zinc/27/57/25/570275725.db2.gz	DACAGKHRCSSOSC-UHFFFAOYSA-N	-1	0	387.435	5.551	50	5		GKBARM
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)[nH]2)c1	ZINC000004494371	570378687	/nfs/dbraw/zinc/37/86/87/570378687.db2.gz	QVCFSHMSGHWNMH-UHFFFAOYSA-N	-1	0	391.814	5.678	50	5		GKBARM
Cc1cc2c(cc1C)CSC(c1c(O)ccc3cc([N+](=O)[O-])ccc31)SC2	ZINC000001797907	570425350	/nfs/dbraw/zinc/42/53/50/570425350.db2.gz	ZBRJMMQHPOMZSY-UHFFFAOYSA-N	-1	0	397.521	6.249	50	5		GKBARM
O=C([O-])Cc1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1	ZINC000006507535	570460681	/nfs/dbraw/zinc/46/06/81/570460681.db2.gz	DYDNDOAIPLCFTL-UHFFFAOYSA-N	-1	0	384.391	5.104	50	5		GKBARM
O=C([O-])c1cc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc2ccccc21	ZINC000005234228	570523536	/nfs/dbraw/zinc/52/35/36/570523536.db2.gz	VKFORUYADQLTEV-JXMROGBWSA-N	-1	0	386.363	5.272	50	5		GKBARM
O=C([O-])c1cc(-c2cccc(Oc3ccccc3)c2)nc2ccc3ccccc3c21	ZINC000002189329	570994078	/nfs/dbraw/zinc/99/40/78/570994078.db2.gz	LXQDBVKJEFGKBY-UHFFFAOYSA-N	-1	0	391.426	6.546	50	5		GKBARM
C[C@H](c1ccccc1)[C@@H](Oc1c(C(=O)[O-])cccc1[N+](=O)[O-])c1ccccc1	ZINC000004565950	204053815	/nfs/dbraw/zinc/05/38/15/204053815.db2.gz	KBTHVBLDLJBSKM-FOIQADDNSA-N	-1	0	377.396	5.217	50	5		GKBARM
CCOc1ccc(NC(=O)c2sc3ccccc3c2Cl)c([N+](=O)[O-])c1	ZINC000004427329	204044871	/nfs/dbraw/zinc/04/48/71/204044871.db2.gz	CASPCZBYKGRVEE-UHFFFAOYSA-N	-1	0	376.821	5.114	50	5		GKBARM
COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[O-]	ZINC000004097700	206261142	/nfs/dbraw/zinc/26/11/42/206261142.db2.gz	RAFGELQLHMBRHD-SLEZCNMESA-N	-1	0	394.511	5.810	50	5	endogenous,in-man	GKBARM
O=C([O-])CC/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccccc2s1	ZINC000006865377	206686814	/nfs/dbraw/zinc/68/68/14/206686814.db2.gz	BDTWMPJAUNNKOC-PKNBQFBNSA-N	-1	0	388.832	5.263	50	5		GKBARM
COc1cc(C2SCc3cc(C)c(C)cc3CS2)c([O-])c([N+](=O)[O-])c1	ZINC000036058081	570524566	/nfs/dbraw/zinc/52/45/66/570524566.db2.gz	LMCOPKYIRSNDRM-UHFFFAOYSA-N	-1	0	377.487	5.105	50	5		GKBARM
O=[N+]([O-])c1ccc(C2=Nc3ccccc3N=C(c3cc(Cl)ccc3[O-])C2)cc1	ZINC000001304164	570956825	/nfs/dbraw/zinc/95/68/25/570956825.db2.gz	AETZLKQZZKUEGA-UHFFFAOYSA-N	-1	0	391.814	5.599	50	5		GKBARM
COc1ccc([N+](=O)[O-])cc1NC(=O)c1sc2cc(Cl)ccc2c1Cl	ZINC000004776884	204075044	/nfs/dbraw/zinc/07/50/44/204075044.db2.gz	UMQDCQUODSONQA-UHFFFAOYSA-N	-1	0	397.239	5.377	50	5		GKBARM
O=C([O-])C12CC=CCC1(C(=O)c1cc3ccccc3c3ccccc13)CC=CC2	ZINC000045070899	221960034	/nfs/dbraw/zinc/96/00/34/221960034.db2.gz	BBHFELWJACPFED-UHFFFAOYSA-N	-1	0	382.459	5.933	50	5		GKBARM
O=C([O-])c1cc(/C=C/c2ccoc2-c2ccc([N+](=O)[O-])cc2)nc2ccccc21	ZINC000011690607	570328932	/nfs/dbraw/zinc/32/89/32/570328932.db2.gz	OFLOLHVBPMMQBS-VMPITWQZSA-N	-1	0	386.363	5.272	50	5		GKBARM
O=C([O-])c1cc(-c2c[nH]nc2-c2ccc(F)cc2)c2c(ccc3ccccc32)n1	ZINC000000759066	209263791	/nfs/dbraw/zinc/26/37/91/209263791.db2.gz	PGNZCXFCWACUPU-UHFFFAOYSA-N	-1	0	383.382	5.282	50	5		GKBARM
O=C([O-])CC/C(=C/c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccccc2s1	ZINC000033581372	209244997	/nfs/dbraw/zinc/24/49/97/209244997.db2.gz	BDTWMPJAUNNKOC-LUAWRHEFSA-N	-1	0	388.832	5.263	50	5		GKBARM
O=C([O-])c1cc(-c2cccc(Br)c2)nc2ccc3ccccc3c21	ZINC000003672476	204019374	/nfs/dbraw/zinc/01/93/74/204019374.db2.gz	LKBWECRJONCQKA-UHFFFAOYSA-N	-1	0	378.225	5.516	50	5		GKBARM
O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(Cl)c2ccccc2c1[O-]	ZINC000004014160	204024020	/nfs/dbraw/zinc/02/40/20/204024020.db2.gz	GUOSKFIQPKLZDF-UHFFFAOYSA-N	-1	0	377.183	5.013	50	5		GKBARM
Cc1cc(C)c2c(c1)occ(-c1cc(C(=O)[O-])c3cc4ccccc4cc3n1)c2=O	ZINC000004382400	570372545	/nfs/dbraw/zinc/37/25/45/570372545.db2.gz	CQOFVNUDNWPMGG-UHFFFAOYSA-N	-1	0	395.414	5.476	50	5		GKBARM
O=c1c2ccc3sc4ccccc4c4ccc(c([O-])c1-c1ccccc1)c2c34	ZINC000006530223	570482643	/nfs/dbraw/zinc/48/26/43/570482643.db2.gz	XBSNQATZLMNDPW-UHFFFAOYSA-N	-1	0	378.452	6.532	50	5		GKBARM
O=C(Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	ZINC000004756470	570963468	/nfs/dbraw/zinc/96/34/68/570963468.db2.gz	QXNDGERYIHWDRK-UHFFFAOYSA-N	-1	0	380.014	5.461	50	5		GKBARM
O=C(Nc1nc2c(ccc3ccccc23)s1)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000005193240	204117950	/nfs/dbraw/zinc/11/79/50/204117950.db2.gz	HTYIJIVUCIXIQM-UHFFFAOYSA-N	-1	0	383.816	5.263	50	5		GKBARM
Cc1ccc(C(c2ccc(C)o2)c2cc(Br)cc([N+](=O)[O-])c2[O-])o1	ZINC000035614479	221831281	/nfs/dbraw/zinc/83/12/81/221831281.db2.gz	VRBVDQFFZKACNF-UHFFFAOYSA-N	-1	0	392.205	5.046	50	5		GKBARM
O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(-c2cc(Cl)ccc2Cl)o1	ZINC000004990683	570391070	/nfs/dbraw/zinc/39/10/70/570391070.db2.gz	ZSZNPIBEIOTIFD-UHFFFAOYSA-N	-1	0	377.183	5.414	50	5		GKBARM
C[C@H](c1ccccc1)[C@H](Oc1c(C(=O)[O-])cccc1[N+](=O)[O-])c1ccccc1	ZINC000004565947	570886009	/nfs/dbraw/zinc/88/60/09/570886009.db2.gz	KBTHVBLDLJBSKM-QRWLVFNGSA-N	-1	0	377.396	5.217	50	5		GKBARM
O=C([O-])C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc2ccccc2o1	ZINC000007780263	209745176	/nfs/dbraw/zinc/74/51/76/209745176.db2.gz	LSVKGRSBTBLFEN-SDNWHVSQSA-N	-1	0	390.351	5.011	50	5		GKBARM
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)c2ccccc2c1[O-]	ZINC000004014158	204023556	/nfs/dbraw/zinc/02/35/56/204023556.db2.gz	VPAODTWFRWVEBG-UHFFFAOYSA-N	-1	0	377.183	5.013	50	5		GKBARM
O=C([O-])Cc1c(-c2cccs2)nc2ccc([N+](=O)[O-])cc2c1-c1ccccc1	ZINC000006787862	204206402	/nfs/dbraw/zinc/20/64/02/204206402.db2.gz	ZRWDWADWGLNMAK-UHFFFAOYSA-N	-1	0	390.420	5.166	50	5		GKBARM
O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1cc(Cl)cc(Cl)c1[O-]	ZINC000004737174	570904257	/nfs/dbraw/zinc/90/42/57/570904257.db2.gz	WGVAKNZBJZKMQF-UHFFFAOYSA-N	-1	0	396.013	5.166	50	5		GKBARM
O=C([O-])c1cc(-c2ccc(-c3ccccc3Cl)o2)nc2ccc3ccccc3c21	ZINC000002155911	209348359	/nfs/dbraw/zinc/34/83/59/209348359.db2.gz	BKYUBDOXGJCWCM-UHFFFAOYSA-N	-1	0	399.833	6.667	50	5		GKBARM
CCOC(=O)c1cnc2c3ccccc3ccc2c1Nc1cccc(C(=O)[O-])c1	ZINC000000645434	209254179	/nfs/dbraw/zinc/25/41/79/209254179.db2.gz	VPJWINYCGQZPHK-UHFFFAOYSA-N	-1	0	386.407	5.007	50	5		GKBARM
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)[N-]c1ccccc1N=C2c1ccc(Cl)cc1	ZINC000004733659	204071164	/nfs/dbraw/zinc/07/11/64/204071164.db2.gz	SFMJGXKEYCKDAF-UHFFFAOYSA-N	-1	0	394.774	5.383	50	5		GKBARM
O=[N+]([O-])c1cccc(C2=Nc3ccccc3N=C(c3cc(Cl)ccc3[O-])C2)c1	ZINC000027546840	207326724	/nfs/dbraw/zinc/32/67/24/207326724.db2.gz	DXGCULHZWZZONS-UHFFFAOYSA-N	-1	0	391.814	5.599	50	5		GKBARM
COc1cc(-c2cc(C(=O)[O-])c3c(ccc4ccccc43)n2)c(Cl)cc1O	ZINC000001183406	570256236	/nfs/dbraw/zinc/25/62/36/570256236.db2.gz	MRWZXZQDCLKUBZ-UHFFFAOYSA-N	-1	0	379.799	5.121	50	5		GKBARM
Cc1ccc(-c2c3c(nc4c5ccccc5nnc42)sc2c3[n-]cnc2=O)cc1	ZINC000001008939	570745338	/nfs/dbraw/zinc/74/53/38/570745338.db2.gz	YNLQNEFOJUXPIO-UHFFFAOYSA-N	-1	0	395.447	5.017	50	5		GKBARM