smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(CC2=C([O-])C(=O)c3ccccc3C2=O)o1	ZINC000040584401	174345824	/nfs/dbraw/zinc/34/58/24/174345824.db2.gz	XXWADEVWQDEJFW-UHFFFAOYSA-N	-1	1	268.268	3.022	1	30		CGEFMM
COc1cc(O)c(C)c([O-])c1C(=O)/C=C/c1ccccc1	ZINC000014814702	560099089	/nfs/dbraw/zinc/09/90/89/560099089.db2.gz	JUZVHLGKYJTCKP-CMDGGOBGSA-N	-1	1	284.311	3.311	1	30	endogenous,in-man	CGEFMM
C#CCOc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1	ZINC000095605295	185015312	/nfs/dbraw/zinc/01/53/12/185015312.db2.gz	MAFTZLXVWCETJT-UHFFFAOYSA-N	-1	1	292.290	3.178	1	30		CGEFMM
C#CCOc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1	ZINC000095605295	185015314	/nfs/dbraw/zinc/01/53/14/185015314.db2.gz	MAFTZLXVWCETJT-UHFFFAOYSA-N	-1	1	292.290	3.178	1	30		CGEFMM
COc1cccc(/C=C2\COc3cc([O-])ccc3C2=O)c1	ZINC000096917525	185130120	/nfs/dbraw/zinc/13/01/20/185130120.db2.gz	SVRAENJUVJKTEI-KPKJPENVSA-N	-1	1	282.295	3.060	1	30		CGEFMM
COc1cc([O-])ccc1C(=O)/C=C/c1ccc(F)cc1	ZINC000096909619	185129451	/nfs/dbraw/zinc/12/94/51/185129451.db2.gz	FBDKBUZMOCDNPR-RUDMXATFSA-N	-1	1	272.275	3.436	1	30		CGEFMM
Cc1[n-][nH]c(=O)c1C=NCc1cccc(C(F)(F)F)c1	ZINC000095547885	185008141	/nfs/dbraw/zinc/00/81/41/185008141.db2.gz	KTIPSLZAUBKYDR-REZTVBANSA-N	-1	1	283.253	3.062	1	30		CGEFMM
O=C1c2ccccc2N=C1C1=C([O-])c2ccccc2C1=O	ZINC000006529695	170210594	/nfs/dbraw/zinc/21/05/94/170210594.db2.gz	BAKONHLLIOUFIF-UHFFFAOYSA-N	-1	1	275.263	3.121	1	30	aggregator	CGEFMM
Cc1ccc(/C=C/C(=O)c2ccc(O)c(O)c2[O-])s1	ZINC000040410107	174254430	/nfs/dbraw/zinc/25/44/30/174254430.db2.gz	XSYDHOQAJRPEKW-GQCTYLIASA-N	-1	1	276.313	3.069	1	30		CGEFMM
COc1ccc2c(c1)/C(=N\[O-])c1c3ccccc3n(C)c1-2	ZINC000095588918	185012730	/nfs/dbraw/zinc/01/27/30/185012730.db2.gz	FHQBOAVOCXEPIB-FBMGVBCBSA-N	-1	1	278.311	3.394	1	30		CGEFMM
CCCCCCCC[C@@H](C[P@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-]	ZINC000038154643	174134411	/nfs/dbraw/zinc/13/44/11/174134411.db2.gz	OWSWHFVHBUVQOR-RYUDHWBXSA-N	-1	1	293.344	3.013	1	30		CGEFMM
Cc1c([C@@H](C#N)c2ccccc2)nc(SC(C)C)[n-]c1=O	ZINC000040753939	174396293	/nfs/dbraw/zinc/39/62/93/174396293.db2.gz	GVKRFZCPICHXHG-ZDUSSCGKSA-N	-1	1	299.399	3.234	1	30		CGEFMM
Cc1ccc(SCC(=O)C2=C([O-])CCCC2=O)cc1	ZINC000005504048	170105526	/nfs/dbraw/zinc/10/55/26/170105526.db2.gz	ODLGDYKUTWJMIO-UHFFFAOYSA-N	-1	1	276.357	3.221	1	30		CGEFMM
O=C1c2ccc([O-])cc2OC/C1=C\c1cccc(F)c1	ZINC000096917205	185130256	/nfs/dbraw/zinc/13/02/56/185130256.db2.gz	NACUHZIDSDGFRQ-IZZDOVSWSA-N	-1	1	270.259	3.190	1	30		CGEFMM
C=C(C(=O)c1ccc(O)cc1)C(C)C(=O)c1ccc([O-])cc1	ZINC000015222315	290860016	/nfs/dbraw/zinc/86/00/16/290860016.db2.gz	MEZXYSSUYJRMBP-QXMHVHEDSA-N	-1	1	296.322	3.500	1	30	biogenic,in-vitro	CGEFMM
O=C1C(=O)C(Sc2ccccc2)=C([O-])c2ccccc21	ZINC000004877683	170035800	/nfs/dbraw/zinc/03/58/00/170035800.db2.gz	GVWFPVOPAZNSSL-UHFFFAOYSA-N	-1	1	282.320	3.471	1	30		CGEFMM
COc1cc([O-])ccc1C(=O)/C=C/c1ccccc1	ZINC000013483572	560217350	/nfs/dbraw/zinc/21/73/50/560217350.db2.gz	VLEOOBKBMSIDKF-JXMROGBWSA-N	-1	1	254.285	3.297	1	30	biogenic,in-vitro	CGEFMM
CCCCCCCC(=O)c1cc(O)c([O-])c(O)c1	ZINC000044404292	175171318	/nfs/dbraw/zinc/17/13/18/175171318.db2.gz	XPNDSNQZWXZZAW-UHFFFAOYSA-N	-1	1	252.310	3.347	1	30	in-vitro	CGEFMM
O=C1c2ccc([O-])cc2OC/C1=C\c1ccc(F)cc1	ZINC000096917207	185130391	/nfs/dbraw/zinc/13/03/91/185130391.db2.gz	BCWCHRYXGNUZLX-YRNVUSSQSA-N	-1	1	270.259	3.190	1	30		CGEFMM
Cc1c([C@H](C#N)c2ccccc2)nc(SC(C)C)[n-]c1=O	ZINC000040753942	174395980	/nfs/dbraw/zinc/39/59/80/174395980.db2.gz	GVKRFZCPICHXHG-CYBMUJFWSA-N	-1	1	299.399	3.234	1	30		CGEFMM
C=CCc1c([O-])cc(O)c2c(=O)c3cc(OC)ccc3oc12	ZINC000095485920	560061974	/nfs/dbraw/zinc/06/19/74/560061974.db2.gz	URMXTBOIJSCOGI-UHFFFAOYSA-N	-1	1	298.294	3.095	1	30	biogenic,in-vitro	CGEFMM
COc1ccccc1/C=C1\COc2cc([O-])ccc2C1=O	ZINC000096917209	185130285	/nfs/dbraw/zinc/13/02/85/185130285.db2.gz	PZVWHSZTAQGWGD-XYOKQWHBSA-N	-1	1	282.295	3.060	1	30		CGEFMM
O=C1c2ccc([O-])cc2OC/C1=C\c1ccccc1	ZINC000096917191	185130372	/nfs/dbraw/zinc/13/03/72/185130372.db2.gz	NLFSMHMWZICDBF-XYOKQWHBSA-N	-1	1	252.269	3.051	1	30		CGEFMM
C#CCN(Cc1cc(=O)[nH][n-]1)c1cc(Cl)cc(Cl)c1	ZINC000095585362	185012707	/nfs/dbraw/zinc/01/27/07/185012707.db2.gz	XPTQIQYZYHYAES-UHFFFAOYSA-N	-1	1	296.157	3.062	1	30		CGEFMM
CCCSCC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000095593941	185014550	/nfs/dbraw/zinc/01/45/50/185014550.db2.gz	SPHXXKPHIDZQBP-UHFFFAOYSA-N	-1	1	262.330	3.021	1	30		CGEFMM
C#CCOc1cccc(-c2cc([O-])c3c(=O)cccc-3o2)c1	ZINC000095602960	185015319	/nfs/dbraw/zinc/01/53/19/185015319.db2.gz	OCMGAXUTMOJVBQ-UHFFFAOYSA-N	-1	1	292.290	3.178	1	30	in-vitro	CGEFMM
C#CCOc1cccc(-c2cc(=O)c3c([O-])cccc3o2)c1	ZINC000095602960	185015323	/nfs/dbraw/zinc/01/53/23/185015323.db2.gz	OCMGAXUTMOJVBQ-UHFFFAOYSA-N	-1	1	292.290	3.178	1	30	in-vitro	CGEFMM
O=C1c2ccc([O-])cc2OC/C1=C\c1ccccc1F	ZINC000096917203	185130009	/nfs/dbraw/zinc/13/00/09/185130009.db2.gz	GNEQIHCXKXKZSH-YRNVUSSQSA-N	-1	1	270.259	3.190	1	30		CGEFMM
C=C(C(=O)c1ccc(O)cc1)C(C)C(=O)c1ccc([O-])cc1	ZINC000100077415	290860013	/nfs/dbraw/zinc/86/00/13/290860013.db2.gz	MEZXYSSUYJRMBP-VAWYXSNFSA-N	-1	1	296.322	3.500	1	30	biogenic,in-vitro	CGEFMM
[O-]c1oc(-c2ccco2)nc1C=Nc1ccccc1	ZINC000095545625	185008441	/nfs/dbraw/zinc/00/84/41/185008441.db2.gz	KQXADGBCQLGYOI-OQLLNIDSSA-N	-1	1	254.245	3.391	1	30		CGEFMM
c1ccc(C(=N[N-]c2nc3ccccc3o2)C2CC2)nc1	ZINC000040575353	174341451	/nfs/dbraw/zinc/34/14/51/174341451.db2.gz	OJHBGWBBPKUSKN-XDJHFCHBSA-N	-1	1	278.315	3.449	1	30		CGEFMM
C#CCOc1ccc(-c2cc([O-])c3c(=O)cccc-3o2)cc1	ZINC000095603216	185015000	/nfs/dbraw/zinc/01/50/00/185015000.db2.gz	QYXMHKBBPZNHGW-UHFFFAOYSA-N	-1	1	292.290	3.178	1	30		CGEFMM
C#CCOc1ccc(-c2cc(=O)c3c([O-])cccc3o2)cc1	ZINC000095603216	185015002	/nfs/dbraw/zinc/01/50/02/185015002.db2.gz	QYXMHKBBPZNHGW-UHFFFAOYSA-N	-1	1	292.290	3.178	1	30		CGEFMM
COc1ccc(-c2ccc(/C=N/[O-])c(O)c2C)cc1	ZINC000029136166	171588114	/nfs/dbraw/zinc/58/81/14/171588114.db2.gz	CGTGABZYPQAYEG-CXUHLZMHSA-N	-1	1	257.289	3.184	1	30		CGEFMM
CCCCCCCC[C@H](C[P@](=O)([O-])[C@@H](C)[NH3+])C(=O)[O-]	ZINC000038154644	174134487	/nfs/dbraw/zinc/13/44/87/174134487.db2.gz	OWSWHFVHBUVQOR-NWDGAFQWSA-N	-1	1	293.344	3.013	1	30		CGEFMM
N#Cc1ccc(-c2cc([O-])c3c(=O)cccc-3o2)cc1	ZINC000068267300	526581242	/nfs/dbraw/zinc/58/12/42/526581242.db2.gz	ABQVAYHSMQNMOL-UHFFFAOYSA-N	-1	1	263.252	3.037	1	30		CGEFMM