smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2c(cc([O-])cc2O)O/C1=C\c1c[nH]c2ccc(Oc3ccccc3)cc12	ZINC000049070317	205125334	/nfs/dbraw/zinc/12/53/34/205125334.db2.gz	ISOGMFSEWOVRMW-WNFQYIGGSA-N	-1	1	385.375	4.988	1	30		GJEFMM
CCC1=C(C(=O)CCC2CCCC2)[C@H](c2ccc([O-])c(Cl)c2)NC(=O)N1	ZINC000084632210	205398007	/nfs/dbraw/zinc/39/80/07/205398007.db2.gz	MUXCHIPGZBYDSA-IBGZPJMESA-N	-1	1	376.884	4.603	1	30		GJEFMM
C=CCn1c(COc2ccc(NC(=S)Nc3ccccc3)cc2)n[n-]c1=S	ZINC000040955970	212041358	/nfs/dbraw/zinc/04/13/58/212041358.db2.gz	LAFOKXPVIRCZLA-UHFFFAOYSA-N	-1	1	397.529	4.515	1	30		GJEFMM
C=CC(C)(C)c1c(O)c2c(O)c3cc(CC=C(C)C)c([O-])c(O)c3oc-2cc1=O	ZINC000013412027	560216590	/nfs/dbraw/zinc/21/65/90/560216590.db2.gz	HSGGSJBRVQFVGH-UHFFFAOYSA-N	-1	1	396.439	4.741	1	30	biogenic,in-vitro	GJEFMM
O=C1c2ccccc2C(=O)C(Cc2ccc(OCc3ccccc3F)cc2)=C1[O-]	ZINC000040937161	205076129	/nfs/dbraw/zinc/07/61/29/205076129.db2.gz	HUXVLJGHSSRDSZ-UHFFFAOYSA-N	-1	1	388.394	4.839	1	30		GJEFMM
C=CC(C)(C)c1c(O)c2c(O)c3c(CC=C(C)C)cc([O-])c(O)c3oc-2cc1=O	ZINC000013312346	560214231	/nfs/dbraw/zinc/21/42/31/560214231.db2.gz	IXUNODGMZUQIQP-UHFFFAOYSA-N	-1	1	396.439	4.741	1	30	biogenic,in-vitro	GJEFMM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(Cl)cc2)(Sc2ccc(F)cc2)S1	ZINC000040812763	206194626	/nfs/dbraw/zinc/19/46/26/206194626.db2.gz	UEMHACZHPTTXOC-SFHVURJKSA-N	-1	1	391.876	4.692	1	30		GJEFMM
CN(C)c1ccc(/N=C2/c3c4ccccc4c([O-])c4cccc(c43)N(C)C2=O)cc1	ZINC000101882746	136189914	/nfs/dbraw/zinc/18/99/14/136189914.db2.gz	UFNVWVLAJPJVLU-RWEWTDSWSA-N	-1	1	395.462	4.862	1	30		GJEFMM
C=CC(C)(C)c1c2oc3c(O)c([O-])ccc3c(O)c-2c(O)c(CC=C(C)C)c1=O	ZINC000015256039	209165931	/nfs/dbraw/zinc/16/59/31/209165931.db2.gz	SHKQTNVZRNUENO-UHFFFAOYSA-N	-1	1	396.439	4.741	3	30	biogenic,in-vitro	GJEFMM
O=C([O-])c1ccc(N=NCc2cn(Cc3ccc(F)cc3)c3ccccc23)cc1	ZINC000013142082	526374051	/nfs/dbraw/zinc/37/40/51/526374051.db2.gz	LDDVZIKVICTNPY-MXAYSNPKSA-N	-1	1	387.414	4.973	1	30		GJEFMM
CC(C)(C)C1CSC(c2ccc(C#CCC[P@](=O)([O-])O)cc2)SC1	ZINC000026580308	209178078	/nfs/dbraw/zinc/17/80/78/209178078.db2.gz	MBZNSAJBODIJCK-UHFFFAOYSA-N	-1	1	384.503	4.747	1	30		GJEFMM
Cn1c2ccccc2c(/C=C2\Oc3cc([O-])cc(O)c3C2=O)c1-c1ccccc1	ZINC000049068225	205125982	/nfs/dbraw/zinc/12/59/82/205125982.db2.gz	CDRBGHJNUBPWFB-BKUYFWCQSA-N	-1	1	383.403	4.873	1	30		GJEFMM
N#Cc1c[n-]c(C(=O)Nc2ccc(-c3ccc(N)cc3)cc2C2=CCCCC2)n1	ZINC000053243037	205134728	/nfs/dbraw/zinc/13/47/28/205134728.db2.gz	ZCCALERJOKOJPU-UHFFFAOYSA-N	-1	1	383.455	4.740	1	30		GJEFMM
N#Cc1ccc(Oc2ccc(C=C3SC(=O)[N-]C3=O)cc2)cc1C(F)(F)F	ZINC000066073621	211000224	/nfs/dbraw/zinc/00/02/24/211000224.db2.gz	SPUTVTJOEJRNBM-CHHVJCJISA-N	-1	1	390.342	4.693	1	30		GJEFMM
C=CCc1cc(C=C2SC(=O)[N-]C2=O)c(O)c(-c2ccc(O)c(CC=C)c2)c1	ZINC000043016415	212043452	/nfs/dbraw/zinc/04/34/52/212043452.db2.gz	JCGKNKTVTVKVQL-UNOMPAQXSA-N	-1	1	393.464	4.546	1	30		GJEFMM
C=C(CCC12CC3CC(CC(C3)C1)C2)[C@H](O)Cc1c([O-])cc(C)c(C=O)c1O	ZINC000034635474	206257131	/nfs/dbraw/zinc/25/71/31/206257131.db2.gz	JRRAIKOQVWYEFJ-WWKNUYBVSA-N	-1	1	384.516	4.675	1	30		GJEFMM
C=CCNC(=S)Nc1ccc(-c2n[n-]c(=S)n2CCCCCC)cc1	ZINC000040952576	209092737	/nfs/dbraw/zinc/09/27/37/209092737.db2.gz	STOFEMIICOYODF-UHFFFAOYSA-N	-1	1	375.567	4.660	1	30		GJEFMM
CC(C)Oc1c2cc(Oc3ccccc3)ccc2sc1C(=O)Nc1nn[n-]n1	ZINC000028013961	207333066	/nfs/dbraw/zinc/33/30/66/207333066.db2.gz	NUHCUBRACFAWQP-UHFFFAOYSA-N	-1	1	395.444	4.630	1	30		GJEFMM
C=C(CCC12CC3CC(CC(C3)C1)C2)[C@@H](O)Cc1c([O-])cc(C)c(C=O)c1O	ZINC000034635473	212110884	/nfs/dbraw/zinc/11/08/84/212110884.db2.gz	JRRAIKOQVWYEFJ-MHZGPWMTSA-N	-1	1	384.516	4.675	1	30		GJEFMM
C=C(C)[C@H]1C[C@H](c2c(O)c3c(O)c4ccc([O-])c(O)c4oc-3cc2=O)C(C)(C)C1	ZINC000014638114	212116393	/nfs/dbraw/zinc/11/63/93/212116393.db2.gz	LYMUFMGSOHLCHO-WCQYABFASA-N	-1	1	396.439	4.865	1	30	in-vitro	GJEFMM
CCC1=C(C(=O)CCC2CCCCC2)[C@H](c2ccc([O-])c(Cl)c2)NC(=O)N1	ZINC000084632221	208093529	/nfs/dbraw/zinc/09/35/29/208093529.db2.gz	XWDFMDZTPCNVRH-FQEVSTJZSA-N	-1	1	390.911	4.993	1	30		GJEFMM
CCCS[C@H](c1ccc([N+](=O)[O-])cc1)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000095594764	222358190	/nfs/dbraw/zinc/35/81/90/222358190.db2.gz	SPMKIEDJMMBQEX-HXUWFJFHSA-N	-1	1	383.425	4.670	1	30		GJEFMM
C=CC(C)(C)c1c(O)c2c(O)c3c(cc([O-])c(O)c3CC=C(C)C)oc-2cc1=O	ZINC000028962515	212109463	/nfs/dbraw/zinc/10/94/63/212109463.db2.gz	UVBQFJQAVCIWKR-UHFFFAOYSA-N	-1	1	396.439	4.741	1	30		GJEFMM
C=CCc1ccc(O)c(-c2cc(C=C3SC(=O)[N-]C3=O)c(O)c(CC=C)c2)c1	ZINC000043009226	209094360	/nfs/dbraw/zinc/09/43/60/209094360.db2.gz	NOVDJYJVYGSBJQ-UNOMPAQXSA-N	-1	1	393.464	4.546	1	30		GJEFMM
O=C([O-])c1ccc(N=NCc2cn(Cc3ccccc3F)c3ccccc23)cc1	ZINC000013142918	526374297	/nfs/dbraw/zinc/37/42/97/526374297.db2.gz	HJSYMFSLQFSSPA-MXAYSNPKSA-N	-1	1	387.414	4.973	1	30		GJEFMM
C=CC(C)(C)c1c(O)c2c(O)c3cc(O)c([O-])cc3oc-2c(CC=C(C)C)c1=O	ZINC000005849303	206261937	/nfs/dbraw/zinc/26/19/37/206261937.db2.gz	QFYDCUMYVXSZFJ-UHFFFAOYSA-N	-1	1	396.439	4.741	1	30	in-vitro	GJEFMM
Cc1cc(=O)oc2c1ccc1c([O-])c(C=O)cc(/C=C/C(=O)c3ccccc3)c12	ZINC000064559009	222073676	/nfs/dbraw/zinc/07/36/76/222073676.db2.gz	LCHPMGCQVBTWDT-JXMROGBWSA-N	-1	1	384.387	4.669	1	30		GJEFMM