smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(S(=O)(=O)[N-]c2ncc3[nH]c4ccccc4n32)c([S-])cc1Cl	ZINC000005889045	204155778	/nfs/dbraw/zinc/15/57/78/204155778.db2.gz	PZPKZGOUEZNQNG-UHFFFAOYSA-N	-2	0	392.893	2.983	1	0		GFAFRL
O=[P@@]([O-])(O)[C@H](CCCc1cccc(Cc2ccccc2)c1)S(=O)(=O)[O-]	ZINC000040899004	205073526	/nfs/dbraw/zinc/07/35/26/205073526.db2.gz	RHDOOWQPCUVIDK-KRWDZBQOSA-N	-2	0	384.390	2.992	1	0		GFAFRL
COc1c2ccoc2c([N-]S(=O)(=O)c2ccc(C)cc2)c(O)c1C(=O)[O-]	ZINC000064527842	222072475	/nfs/dbraw/zinc/07/24/75/222072475.db2.gz	ZPMRUJAOQRGOOB-UHFFFAOYSA-N	-2	0	377.374	2.954	1	0		GFAFRL
COc1cc(/C=C/C(=O)[O-])cc2c1O[C@H](c1ccc(O)c(OC)c1)[C@H]2C(=O)[O-]	ZINC000005538874	560202402	/nfs/dbraw/zinc/20/24/02/560202402.db2.gz	JTHPLBUVRLOJBB-KCILRPRFSA-N	-2	0	386.356	2.809	1	0	in-vitro	GFAFRL
O=C([O-])CCC(=O)N[C@@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000026571606	207316592	/nfs/dbraw/zinc/31/65/92/207316592.db2.gz	JMXUCPBUINCOSV-OALUTQOASA-N	-2	0	383.444	2.912	1	0		GFAFRL
COc1ccc2c(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cccc2c1C(F)(F)F	ZINC000028381157	207341090	/nfs/dbraw/zinc/34/10/90/207341090.db2.gz	YFPLXDGMOLVJNL-LBPRGKRZSA-N	-2	0	399.321	2.915	1	0		GFAFRL
COCc1c(O)c(C(=O)[O-])c(C)c2c1OC(=O)c1c(C)cc([O-])c(C=O)c1O2	ZINC000014680748	291120994	/nfs/dbraw/zinc/12/09/94/291120994.db2.gz	IJJZZLYYFYYEHT-UHFFFAOYSA-N	-2	0	388.328	2.697	1	0	biogenic,in-vitro	GFAFRL
O=C([O-])[C@H]1CCCC[C@H]1C(=O)OCCCCOC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000005101353	206590832	/nfs/dbraw/zinc/59/08/32/206590832.db2.gz	CAOCATZETDLGIH-YHUYYLMFSA-N	-2	0	398.452	2.635	1	0		GFAFRL
C[C@H](O[P@](=O)([O-])CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000026182517	207310381	/nfs/dbraw/zinc/31/03/81/207310381.db2.gz	FBRHZKXPKIPHME-HOCLYGCPSA-N	-2	0	383.381	2.675	1	0		GFAFRL
COc1ccc2c(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cccc2c1C(F)(F)F	ZINC000028381164	207340833	/nfs/dbraw/zinc/34/08/33/207340833.db2.gz	YFPLXDGMOLVJNL-GFCCVEGCSA-N	-2	0	399.321	2.915	1	0		GFAFRL
COc1cc(/C=C(C(=O)[O-])\C(=C\c2ccc(O)c(OC)c2)C(=O)[O-])ccc1O	ZINC000013458706	571701615	/nfs/dbraw/zinc/70/16/15/571701615.db2.gz	SPKZMOSDXTYXLK-MFUUIURDSA-N	-2	0	386.356	2.751	1	0	endogenous,in-man	GFAFRL
O=C([O-])CCNC(=O)[C@@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013737342	210087065	/nfs/dbraw/zinc/08/70/65/210087065.db2.gz	JUUGRNXBMBREMY-RBUKOAKNSA-N	-2	0	383.444	2.770	1	0		GFAFRL
CC(C)(C)c1ccc(C[C@H](C(=O)[O-])N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1	ZINC000013816016	210092354	/nfs/dbraw/zinc/09/23/54/210092354.db2.gz	AEEWRMSOSOVZGV-QGZVFWFLSA-N	-2	0	395.411	2.974	1	0		GFAFRL
CO[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)[O-])C(=O)[O-]	ZINC000013741334	210088860	/nfs/dbraw/zinc/08/88/60/210088860.db2.gz	HWUUDUPOJSYHQD-RTBURBONSA-N	-2	0	399.443	2.593	1	0		GFAFRL
O=C([O-])CC[C@@H](C[P@](=O)([O-])Cc1c(F)c(F)c(F)c(F)c1F)C(=O)[O-]	ZINC000013470277	210063764	/nfs/dbraw/zinc/06/37/64/210063764.db2.gz	SVAHMQCUSNJPRX-YFKPBYRVSA-N	-3	0	390.197	2.718	1	0		GFAFRL
O=C([O-])[C@@H]1CCCC[C@H]1C(=O)OCCCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000005101351	209569765	/nfs/dbraw/zinc/56/97/65/209569765.db2.gz	CAOCATZETDLGIH-QKPAOTATSA-N	-2	0	398.452	2.635	1	0		GFAFRL
Cc1ccccc1[C@H](CC(=O)[O-])NC(=O)c1cc(=O)n(-c2cccc(F)c2)[n-]1	ZINC000095557218	211277258	/nfs/dbraw/zinc/27/72/58/211277258.db2.gz	POTOTFVDJBVDSY-INIZCTEOSA-N	-2	0	383.379	2.559	1	0		GFAFRL
O=C([O-])C[C@@](O)(C[C@H](O)CCCCCn1ccc2ccc(Cl)cc21)C(=O)[O-]	ZINC000013781088	221288100	/nfs/dbraw/zinc/28/81/00/221288100.db2.gz	TXDDKPCPGBBGHA-BEFAXECRSA-N	-2	0	397.855	2.897	1	0		GFAFRL
O=C([O-])C[C@@](O)(C[C@H](O)CCCCn1ccc2cc(Cl)ccc21)C(=O)[O-]	ZINC000013781084	221287832	/nfs/dbraw/zinc/28/78/32/221287832.db2.gz	OQKAHFATIDKFKA-KDOFPFPSSA-N	-2	0	383.828	2.506	1	0		GFAFRL
CC(=O)O[C@]12c3ccccc3-c3ccccc3[C@@H]1[C@@H](C(=O)[O-])[C@@]2(Cl)C(=O)[O-]	ZINC000017215178	221381525	/nfs/dbraw/zinc/38/15/25/221381525.db2.gz	CBODUWBNIBXAQZ-WOUAJJJCSA-N	-2	0	386.787	2.986	1	0		GFAFRL
Cc1ccc(C)c(-n2[n-]c(C(=O)N[C@H](CC(=O)[O-])c3ccc(F)cc3)cc2=O)c1	ZINC000095556894	222354553	/nfs/dbraw/zinc/35/45/53/222354553.db2.gz	YBVHBZGXPINVMH-MRXNPFEDSA-N	-2	0	397.406	2.867	1	0		GFAFRL
O=C([O-])CCNC(=O)[C@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000013737343	221286307	/nfs/dbraw/zinc/28/63/07/221286307.db2.gz	JUUGRNXBMBREMY-MOPGFXCFSA-N	-2	0	383.444	2.770	1	0		GFAFRL
COc1cc(/C=C/C(=O)[O-])cc2c1O[C@@H](c1ccc(O)c(OC)c1)[C@@H]2C(=O)[O-]	ZINC000001646889	560183318	/nfs/dbraw/zinc/18/33/18/560183318.db2.gz	JTHPLBUVRLOJBB-VCPQXCNPSA-N	-2	0	386.356	2.809	1	0	in-vitro	GFAFRL
O=[P@@]([O-])(O)[C@@H](CCCc1cccc(Cc2ccccc2)c1)S(=O)(=O)[O-]	ZINC000040899007	205074445	/nfs/dbraw/zinc/07/44/45/205074445.db2.gz	RHDOOWQPCUVIDK-QGZVFWFLSA-N	-2	0	384.390	2.992	1	0		GFAFRL
Cc1ccccc1[C@H](CC(=O)[O-])NC(=O)c1cc(=O)n(-c2ccc(F)cc2)[n-]1	ZINC000095557009	205497965	/nfs/dbraw/zinc/49/79/65/205497965.db2.gz	CFPRNMOXLMJNHF-INIZCTEOSA-N	-2	0	383.379	2.559	1	0		GFAFRL
C[C@]1(CCCCC(=O)[O-])c2ccccc2-c2[nH]c(=O)c3nc(C(=O)[O-])cn3c21	ZINC000028224189	207336484	/nfs/dbraw/zinc/33/64/84/207336484.db2.gz	QZARVXGDUOQXJD-FQEVSTJZSA-N	-2	0	381.388	2.652	1	0		GFAFRL
O=S(=O)(c1sc([O-])nc1[O-])c1cccc2c(Br)cccc21	ZINC000029214367	207358131	/nfs/dbraw/zinc/35/81/31/207358131.db2.gz	NHGDNRXYCKECLZ-GFCCVEGCSA-N	-2	0	386.248	2.685	1	0		GFAFRL
O=C([O-])CCC(=O)N[C@@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026571598	207316063	/nfs/dbraw/zinc/31/60/63/207316063.db2.gz	JMXUCPBUINCOSV-MOPGFXCFSA-N	-2	0	383.444	2.912	1	0		GFAFRL
Cc1ccccc1[C@H](CC(=O)[O-])NC(=O)c1cc(=O)n(-c2ccccc2F)[n-]1	ZINC000095557410	208232904	/nfs/dbraw/zinc/23/29/04/208232904.db2.gz	DGGLFHJMXJUSDG-HNNXBMFYSA-N	-2	0	383.379	2.559	1	0	in-vitro	GFAFRL
O=C([O-])/C=C/c1cccc(N2CCCN(c3cccc(/C=C/C(=O)[O-])n3)C2=O)n1	ZINC000103246178	136191104	/nfs/dbraw/zinc/19/11/04/136191104.db2.gz	DCBDRDXBLAWSJF-GFULKKFKSA-N	-2	0	394.387	2.509	1	0		GFAFRL
Cc1cccc([C@H](CC(=O)[O-])NC(=O)c2cc(=O)n(-c3ccccc3F)[n-]2)c1	ZINC000095555179	208231711	/nfs/dbraw/zinc/23/17/11/208231711.db2.gz	SBFJKFXXBXPDTM-HNNXBMFYSA-N	-2	0	383.379	2.559	1	0		GFAFRL
CS(=O)(=O)[N-]c1ccccc1S(=O)(=O)[N-]c1cccc2c(Cl)c[nH]c21	ZINC000027213967	207323506	/nfs/dbraw/zinc/32/35/06/207323506.db2.gz	LPTNTAAXZTVFRG-UHFFFAOYSA-N	-2	0	399.881	2.994	1	0		GFAFRL
O=S(=O)(c1sc([O-])nc1[O-])c1ccc2ccccc2c1Br	ZINC000029215630	207357574	/nfs/dbraw/zinc/35/75/74/207357574.db2.gz	HGYCRWNWEDNOBN-GFCCVEGCSA-N	-2	0	386.248	2.685	1	0		GFAFRL
Cc1cn(CCCCCCCCCC(F)(F)P(=O)([O-])[O-])c(=O)[nH]c1=O	ZINC000084652977	211172872	/nfs/dbraw/zinc/17/28/72/211172872.db2.gz	WEWRBVLYCZRBSR-UHFFFAOYSA-N	-2	0	382.344	2.736	1	0		GFAFRL
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)[O-])c(O)c2C)c(O)c1C(=O)[O-]	ZINC000014714617	210125484	/nfs/dbraw/zinc/12/54/84/210125484.db2.gz	WCWYEXBIRSSVGF-UHFFFAOYSA-N	-2	0	390.344	2.647	3	0	biogenic,in-vitro	GFAFRL
O=C([O-])C(=C\c1ccc2c(c1)OCO2)/C(=C/c1ccc2c(c1)OCO2)C(=O)[O-]	ZINC000001619578	209333623	/nfs/dbraw/zinc/33/36/23/209333623.db2.gz	BFGVJWYCQSEQET-GFIWHYBVSA-N	-2	0	382.324	2.780	1	0		GFAFRL
Cc1ccc(C)c(-n2[n-]c(C(=O)N[C@@H](CC(=O)[O-])c3ccc(F)cc3)cc2=O)c1	ZINC000095556893	211276555	/nfs/dbraw/zinc/27/65/55/211276555.db2.gz	YBVHBZGXPINVMH-INIZCTEOSA-N	-2	0	397.406	2.867	1	0		GFAFRL
Cc1cc(S(=O)(=O)[N-]c2nc(N)n(-c3ccccc3)n2)c([S-])cc1Cl	ZINC000001645174	209334872	/nfs/dbraw/zinc/33/48/72/209334872.db2.gz	VSKAITXBYUPJDI-UHFFFAOYSA-N	-2	0	395.897	2.901	1	0		GFAFRL
O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1cccc3ccccc31)C(=O)[O-])C2=O	ZINC000013815978	221290369	/nfs/dbraw/zinc/29/03/69/221290369.db2.gz	CZNPWASYMRBJCX-GOSISDBHSA-N	-2	0	389.363	2.830	3	0	in-vivo	GFAFRL
O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1ccc3ccccc3c1)C(=O)[O-])C2=O	ZINC000013815982	221290278	/nfs/dbraw/zinc/29/02/78/221290278.db2.gz	XRVAOQLAEMOSRB-GOSISDBHSA-N	-2	0	389.363	2.830	1	0		GFAFRL
C[C@@]1(CCCCC(=O)[O-])c2ccccc2-c2[nH]c(=O)c3nc(C(=O)[O-])cn3c21	ZINC000028224186	221670147	/nfs/dbraw/zinc/67/01/47/221670147.db2.gz	QZARVXGDUOQXJD-HXUWFJFHSA-N	-2	0	381.388	2.652	1	0		GFAFRL
CCNC(=O)C1=C(C)N(CC)C(C(=O)[O-])=C(C(=O)[O-])[C@@H]1c1ccccc1Cl	ZINC000013553489	221272826	/nfs/dbraw/zinc/27/28/26/221272826.db2.gz	LXKAQMWETQWIPQ-CQSZACIVSA-N	-2	0	392.839	2.593	1	0		GFAFRL
CCNC(=O)C1=C(C)N(CC)C(C(=O)[O-])=C(C(=O)[O-])[C@H]1c1ccccc1Cl	ZINC000013553490	221273626	/nfs/dbraw/zinc/27/36/26/221273626.db2.gz	LXKAQMWETQWIPQ-AWEZNQCLSA-N	-2	0	392.839	2.593	1	0		GFAFRL