smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[C@@]1(C(=O)[O-])[C@H](c2cccc([N+](=O)[O-])c2)[C@](C)(C(=O)[O-])[C@@H](C=O)[NH2+][C@H]1C	ZINC000255004262	528879443	/nfs/dbraw/zinc/87/94/43/528879443.db2.gz	WQMCXUZTFFOOOQ-ZCUWWCRPSA-N	-1	0	392.408	2.056	10	30		GEEERM
N#CCOc1ccccc1/C=C1/C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O	ZINC000013913994	526476133	/nfs/dbraw/zinc/47/61/33/526476133.db2.gz	XTVYJELWAJJXPM-VKAVYKQESA-N	-1	0	375.384	2.293	10	30		GEEERM
N#Cc1oc2ccccc2c1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000003602762	204015870	/nfs/dbraw/zinc/01/58/70/204015870.db2.gz	LERPJBRYOUQCJQ-UHFFFAOYSA-N	-1	0	388.339	2.351	10	30		GEEERM
COC(=O)c1cc(N=Cc2c([O-])c3ccccc3oc2=O)cc(C(=O)OC)c1	ZINC000102938619	521876288	/nfs/dbraw/zinc/87/62/88/521876288.db2.gz	XOFZCSLOGSHDFH-XNTDXEJSSA-N	-1	0	381.340	2.358	10	30		GEEERM
Cc1c(N=Nc2c(-c3ccccc3)[n-]n(C(N)=S)c2=O)cccc1[N+](=O)[O-]	ZINC000101487160	570824438	/nfs/dbraw/zinc/82/44/38/570824438.db2.gz	NXZSJWDQLRWLTO-HKWRFOASSA-N	-1	0	382.405	2.161	10	30		GEEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000151730794	643952711	/nfs/dbraw/zinc/95/27/11/643952711.db2.gz	QHNOXQZDWSLAQB-UHFFFAOYSA-N	-1	0	396.247	2.373	10	30		GEEERM
COc1ccc(N2C(=O)CCCC2=O)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1	ZINC000012204028	204382919	/nfs/dbraw/zinc/38/29/19/204382919.db2.gz	YTCSDBNIPXUTMF-UHFFFAOYSA-N	-1	0	399.428	2.411	10	30		GEEERM
Cc1csc([C@H]2CN(C(=O)NCc3nc(C(F)(F)F)n[nH]3)CCO2)n1	ZINC000328723407	647311961	/nfs/dbraw/zinc/31/19/61/647311961.db2.gz	YAFKPAWTQRFYBO-MRVPVSSYSA-N	-1	0	376.364	2.076	10	30		GEEERM
N#CCCN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CC4)ccc3n2)CC1	ZINC000033010407	207430056	/nfs/dbraw/zinc/43/00/56/207430056.db2.gz	MGUILDYTZPAPTJ-UHFFFAOYSA-N	-1	0	393.447	2.317	10	30		GEEERM
N#CCCN(C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O)c1ccccc1F	ZINC000003359414	206473468	/nfs/dbraw/zinc/47/34/68/206473468.db2.gz	QONBMQCAMQEETN-UHFFFAOYSA-N	-1	0	394.362	2.181	10	30		GEEERM
N=C1S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1/N=C/c1ccco1	ZINC000006221977	206645385	/nfs/dbraw/zinc/64/53/85/206645385.db2.gz	PDLUCYBKZJGWEV-GDXXSDGYSA-N	-1	0	386.389	2.219	10	30		GEEERM
N#CCSc1ccccc1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000006602254	570492236	/nfs/dbraw/zinc/49/22/36/570492236.db2.gz	GMGLWRKXLIOYKF-UHFFFAOYSA-N	-1	0	394.412	2.349	10	30		GEEERM
Cc1csc([C@@H]2CN(C(=O)NCc3nc(C(F)(F)F)n[nH]3)CCO2)n1	ZINC000328723408	647312114	/nfs/dbraw/zinc/31/21/14/647312114.db2.gz	YAFKPAWTQRFYBO-QMMMGPOBSA-N	-1	0	376.364	2.076	10	30		GEEERM
CCCC[C@@H](NS(=O)(=O)c1cc(Br)ccc1C#N)C(=O)[O-]	ZINC000263562321	645668573	/nfs/dbraw/zinc/66/85/73/645668573.db2.gz	SNSGTBUEJLIGDI-LLVKDONJSA-N	-1	0	375.244	2.242	10	30		GEEERM
[O-]c1c(Br)cc(C=NN2CN=NC2=S)c(O)c1Br	ZINC000103763770	526322315	/nfs/dbraw/zinc/32/23/15/526322315.db2.gz	LQYMLHDJUGHEAH-SILLCRNTSA-N	-1	0	394.048	2.385	10	30		GEEERM
C=CC[C@H](NS(=O)(=O)c1cc(Cl)cc(Br)c1OC)C(=O)[O-]	ZINC000159610667	531788583	/nfs/dbraw/zinc/78/85/83/531788583.db2.gz	RFMWNUUNPDSSKD-VIFPVBQESA-N	-1	0	398.662	2.419	10	30		GEEERM
C=CCN1C(=O)/C(=C2\SC(SCCC(=O)[O-])=NN2C)SC1=S	ZINC000038611857	207377869	/nfs/dbraw/zinc/37/78/69/207377869.db2.gz	BWPACKUSUFELQM-CSKARUKUSA-N	-1	0	375.522	2.359	10	30		GEEERM
O=[N+]([O-])c1ccc([O-])c(/C=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000083328244	527369275	/nfs/dbraw/zinc/36/92/75/527369275.db2.gz	FZPKRLVAYCWBDT-PDGQHHTCSA-N	-1	0	391.405	2.072	10	30		GEEERM
CC1=CC(=[NH+][N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)C(N)=CC1=O	ZINC000583650541	570804208	/nfs/dbraw/zinc/80/42/08/570804208.db2.gz	BBJDRANVVNBXAR-UHFFFAOYSA-N	-1	0	383.433	2.022	10	30		GEEERM
C=CC[C@@H](NS(=O)(=O)c1cc(Cl)cc(Br)c1OC)C(=O)[O-]	ZINC000159610805	531788564	/nfs/dbraw/zinc/78/85/64/531788564.db2.gz	RFMWNUUNPDSSKD-SECBINFHSA-N	-1	0	398.662	2.419	10	30		GEEERM
CCCCCCCCCc1ccc(O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000504500077	528128304	/nfs/dbraw/zinc/12/83/04/528128304.db2.gz	KDNUALUPYDZYJD-YRIDSSQKSA-N	-1	0	396.480	2.251	10	30		GEEERM
CCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000504500076	528127777	/nfs/dbraw/zinc/12/77/77/528127777.db2.gz	KDNUALUPYDZYJD-GQUPQBGVSA-N	-1	0	396.480	2.251	10	30		GEEERM
O=C(C=Cc1ccc(F)cc1)NC(=S)N[N-]S(=O)(=O)c1ccccc1	ZINC000033929573	527654634	/nfs/dbraw/zinc/65/46/34/527654634.db2.gz	BSGNUBDCZMKINI-FLIBITNWSA-N	-1	0	379.438	2.134	10	30		GEEERM
Cc1ccc(N(CCC#N)C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)cc1	ZINC000002618285	209371389	/nfs/dbraw/zinc/37/13/89/209371389.db2.gz	SNRIVAJLVRSEBC-UHFFFAOYSA-N	-1	0	390.399	2.350	10	30		GEEERM
CC(C)[C@]1(C(=O)[O-])[C@H](C)[NH2+][C@H](C=O)[C@@](C)(C(=O)[O-])[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000255004260	527968324	/nfs/dbraw/zinc/96/83/24/527968324.db2.gz	WQMCXUZTFFOOOQ-DSWUMHHSSA-N	-1	0	392.408	2.056	10	30		GEEERM
CC(C)C[C@@H](NS(=O)(=O)c1cc(Br)ccc1C#N)C(=O)[O-]	ZINC000263560871	645668433	/nfs/dbraw/zinc/66/84/33/645668433.db2.gz	RKNPTQNLPMLWMT-LLVKDONJSA-N	-1	0	375.244	2.098	10	30		GEEERM
N=C1S[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1/N=C/c1ccco1	ZINC000006221978	570472692	/nfs/dbraw/zinc/47/26/92/570472692.db2.gz	PDLUCYBKZJGWEV-XKTQYJHFSA-N	-1	0	386.389	2.219	10	30		GEEERM
CC(C)[C@@]1(C(=O)[O-])[C@H](c2cccc([N+](=O)[O-])c2)[C@@](C)(C(=O)[O-])[C@@H](C=O)[NH2+][C@H]1C	ZINC000255004261	528880168	/nfs/dbraw/zinc/88/01/68/528880168.db2.gz	WQMCXUZTFFOOOQ-STMZPRSESA-N	-1	0	392.408	2.056	10	30		GEEERM
COC(=O)C(=CC1=C(C(=O)[O-])[C@]23CCCC(C)(C)[C@H]2[C@@H](OC3=O)C1=O)C(C)C	ZINC000014688408	571719715	/nfs/dbraw/zinc/71/97/15/571719715.db2.gz	CAXSJVGHYYBJKT-QJFIOKEPSA-N	-1	0	390.432	2.444	10	30	endogenous,in-man	GEEERM
CN1C(=O)C[C@@H](C(=O)[O-])S/C1=N/c1ccc(I)cc1	ZINC000100264005	523701648	/nfs/dbraw/zinc/70/16/48/523701648.db2.gz	PNNCYWFFCBOEME-DMPSHJKHSA-N	-1	0	390.202	2.327	10	30		GEEERM
N#Cc1c(F)cccc1S(=O)(=O)[N-]C(=O)COCc1ccccc1Cl	ZINC000160010630	531801215	/nfs/dbraw/zinc/80/12/15/531801215.db2.gz	TXVVXYKJXNBTNS-UHFFFAOYSA-N	-1	0	382.800	2.372	10	30		GEEERM
CN1CCN(/N=C/c2cc(Br)c([O-])c(Br)c2)CC1	ZINC000025337875	523866747	/nfs/dbraw/zinc/86/67/47/523866747.db2.gz	CRJFHEHYVBLWCW-OVCLIPMQSA-N	-1	0	377.080	2.499	10	30		GEEERM
CC(C)[C@]1(C(=O)[O-])[C@H](C)[NH2+][C@H](C=O)[C@](C)(C(=O)[O-])[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000255004259	527967293	/nfs/dbraw/zinc/96/72/93/527967293.db2.gz	WQMCXUZTFFOOOQ-BMTPPDAQSA-N	-1	0	392.408	2.056	10	30		GEEERM
CCCC[C@@H](NS(=O)(=O)c1cccc(Br)c1C#N)C(=O)[O-]	ZINC000263553180	645668441	/nfs/dbraw/zinc/66/84/41/645668441.db2.gz	MLBLWCHLGLZXRC-LLVKDONJSA-N	-1	0	375.244	2.242	10	30		GEEERM
CN1C(=O)C[C@H](C(=O)[O-])S/C1=N/c1ccc(I)cc1	ZINC000100263999	523707744	/nfs/dbraw/zinc/70/77/44/523707744.db2.gz	PNNCYWFFCBOEME-MPJCXMIRSA-N	-1	0	390.202	2.327	10	30		GEEERM