smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)[C@@H]1Cc2c(oc3c4c(cc([O-])c3c2=O)OC(C)(C)C=C4)C(=O)C1	ZINC000013373262	574413171	/nfs/dbraw/zinc/41/31/71/574413171.db2.gz	XCESLDIMJGQRPW-LLVKDONJSA-N	-1	1	352.386	4.004	1	30	endogenous,in-man	FIEFMM
C=C(C)[C@@H]1Cc2c([O-])c3c(=O)cc4c(c-3oc2C(=O)C1)C=CC(C)(C)O4	ZINC000013373262	574413172	/nfs/dbraw/zinc/41/31/72/574413172.db2.gz	XCESLDIMJGQRPW-LLVKDONJSA-N	-1	1	352.386	4.004	1	30	endogenous,in-man	FIEFMM
C=C(C)[C@H]1Cc2c(oc3c4c(cc([O-])c3c2=O)OC(C)(C)C=C4)C(=O)C1	ZINC000100773643	574418609	/nfs/dbraw/zinc/41/86/09/574418609.db2.gz	XCESLDIMJGQRPW-NSHDSACASA-N	-1	1	352.386	4.004	1	30	endogenous,in-man	FIEFMM
C=C(C)[C@H]1Cc2c([O-])c3c(=O)cc4c(c-3oc2C(=O)C1)C=CC(C)(C)O4	ZINC000100773643	574418610	/nfs/dbraw/zinc/41/86/10/574418610.db2.gz	XCESLDIMJGQRPW-NSHDSACASA-N	-1	1	352.386	4.004	1	30	endogenous,in-man	FIEFMM
COc1ccccc1N=C([S-])NN=C1CC(C)(C)Oc2ccc(O)cc21	ZINC000035241006	204988091	/nfs/dbraw/zinc/98/80/91/204988091.db2.gz	OIGCEPOHCUFFRN-QNGOZBTKSA-N	-1	1	371.462	4.064	1	30		FIEFMM
C=CCSc1nc([C@@H](C#N)c2cccc3ccccc32)c(CC)c(=O)[n-]1	ZINC000040753613	205079974	/nfs/dbraw/zinc/07/99/74/205079974.db2.gz	OHQMDACAQDVZLK-SFHVURJKSA-N	-1	1	361.470	4.419	1	30		FIEFMM
C[C@H](O)c1ccc(NC(=O)c2nc(C#N)c[n-]2)c(C2=CCC(C)(C)CC2)c1	ZINC000103285578	205990947	/nfs/dbraw/zinc/99/09/47/205990947.db2.gz	WQWLEPCFOSTENN-ZDUSSCGKSA-N	-1	1	364.449	4.180	1	30		FIEFMM
CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=C([O-])C2=O	ZINC000005501004	291079837	/nfs/dbraw/zinc/07/98/37/291079837.db2.gz	XDBVTCDGDQLEKG-SOHPYSCWSA-N	-1	1	374.477	4.071	1	30	biogenic,in-vitro	FIEFMM
COc1cc2c(c([O-])c1C(=O)/C=C/c1ccc(O)cc1)CCC(C)(C)O2	ZINC000014557888	560222320	/nfs/dbraw/zinc/22/23/20/560222320.db2.gz	DCKAGTTYZUDEDQ-RMKNXTFCSA-N	-1	1	354.402	4.106	1	30	biogenic,in-vitro	FIEFMM
CCC(CC)C(=O)OCC(C)(C)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000045284271	205118604	/nfs/dbraw/zinc/11/86/04/205118604.db2.gz	IDOOHQMCKCFPKO-UHFFFAOYSA-N	-1	1	358.434	4.273	1	30		FIEFMM
Cc1ccc2[nH]c(-c3ccccc3)c(-c3[nH]c(=S)[n-]c(=O)c3C#N)c2c1	ZINC000103297084	209252646	/nfs/dbraw/zinc/25/26/46/209252646.db2.gz	KLSLEKBAYIJSGM-UHFFFAOYSA-N	-1	1	358.426	4.428	1	30		FIEFMM
CC1=C(O)[C@@](C)(Cc2ccc(-c3ccc(C(=O)[O-])cc3)cc2)SC1=O	ZINC000101125896	209221446	/nfs/dbraw/zinc/22/14/46/209221446.db2.gz	YMFUYZIFXVRDMR-HXUWFJFHSA-N	-1	1	354.427	4.458	1	30		FIEFMM
CCN(CC)c1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2[O-])cc1	ZINC000045347443	208332389	/nfs/dbraw/zinc/33/23/89/208332389.db2.gz	ZMUWFFKYPCGKGN-FMIVXFBMSA-N	-1	1	355.434	4.152	1	30		FIEFMM
CC1=C(O)[C@](C)(Cc2ccc(-c3ccc(C(=O)[O-])cc3)cc2)SC1=O	ZINC000101125897	209221911	/nfs/dbraw/zinc/22/19/11/209221911.db2.gz	YMFUYZIFXVRDMR-FQEVSTJZSA-N	-1	1	354.427	4.458	1	30		FIEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(-c3ccccc3)cc2)cc1	ZINC000006948632	207179747	/nfs/dbraw/zinc/17/97/47/207179747.db2.gz	SHEARHMNYNGJJR-UHFFFAOYSA-N	-1	1	366.442	4.377	1	30		FIEFMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(-c3ccccc3)cc2)cc1	ZINC000006948632	207179750	/nfs/dbraw/zinc/17/97/50/207179750.db2.gz	SHEARHMNYNGJJR-UHFFFAOYSA-N	-1	1	366.442	4.377	1	30		FIEFMM
C=CCSc1nc([C@H](C#N)c2cccc3ccccc32)c(CC)c(=O)[n-]1	ZINC000040753615	208267684	/nfs/dbraw/zinc/26/76/84/208267684.db2.gz	OHQMDACAQDVZLK-GOSISDBHSA-N	-1	1	361.470	4.419	1	30		FIEFMM
C=C1CCC[C@H]2[C@](C)(CC(=O)C3=C([O-])[C@H](OC)OC3=O)[C@@H](C)CC[C@]12C	ZINC000101697552	209228993	/nfs/dbraw/zinc/22/89/93/209228993.db2.gz	LTLBDIPYZNUXAV-FVFARJRBSA-N	-1	1	362.466	4.086	1	30		FIEFMM
C=C(C)[C@@H](O)CC/C(C)=C/COc1cc([O-])cc(O)c1C(=O)[C@H](C)CC	ZINC000084618936	210236820	/nfs/dbraw/zinc/23/68/20/210236820.db2.gz	BVPWFRDKPLQOKL-HEHZLSOZSA-N	-1	1	362.466	4.369	1	30		FIEFMM
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=C([O-])C(=O)C(CO)=CC1=O	ZINC000043606403	210187887	/nfs/dbraw/zinc/18/78/87/210187887.db2.gz	KNEPVLLGXUSFJS-SGXKBVARSA-N	-1	1	358.478	4.058	3	30		FIEFMM
COc1c(O)c(O)ccc1/C=C\C(=O)c1ccc([O-])c(CC=C(C)C)c1	ZINC000095912837	291081032	/nfs/dbraw/zinc/08/10/32/291081032.db2.gz	RETRVWFVEFCGOK-TWGQIWQCSA-N	-1	1	354.402	4.217	1	30	biogenic,in-vitro	FIEFMM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@](C)(CCC=C(C)C)[C@H](C)O3	ZINC000006066984	210152139	/nfs/dbraw/zinc/15/21/39/210152139.db2.gz	GDSPWZDWUUGKIM-WHEQGISXSA-N	-1	1	370.445	4.477	1	30	in-vitro	FIEFMM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@@](C)(CCC=C(C)C)[C@H](C)O3	ZINC000006067114	210152156	/nfs/dbraw/zinc/15/21/56/210152156.db2.gz	GDSPWZDWUUGKIM-XMHCIUCPSA-N	-1	1	370.445	4.477	1	30	in-vitro	FIEFMM
Cc1cc(Cl)cc2c([O-])c(C(=S)N(C)c3ccccc3)c(=O)n(C)c12	ZINC000101258828	132233768	/nfs/dbraw/zinc/23/37/68/132233768.db2.gz	WFCMGYKVSZORMD-XDJHFCHBSA-N	-1	1	372.877	4.085	1	30		FIEFMM
C=C(C)[C@H](C)c1cc(C(=O)/C=C/c2ccc(O)c(O)c2OC)ccc1[O-]	ZINC000103224724	222326569	/nfs/dbraw/zinc/32/65/69/222326569.db2.gz	DVFHHEVJRSKOFC-LJLILKBBSA-N	-1	1	354.402	4.388	1	30		FIEFMM
C=C(C)[C@H](O)CC/C(C)=C/COc1cc([O-])cc(O)c1C(=O)[C@@H](C)CC	ZINC000084618941	210237524	/nfs/dbraw/zinc/23/75/24/210237524.db2.gz	BVPWFRDKPLQOKL-MWVIBULPSA-N	-1	1	362.466	4.369	1	30		FIEFMM
CC(C)(COC(=O)c1ccccc1)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000014454968	211092829	/nfs/dbraw/zinc/09/28/29/211092829.db2.gz	OYMXVGBCNMQSNT-UHFFFAOYSA-N	-1	1	364.397	4.151	1	30	biogenic,in-vitro	FIEFMM
COc1ccc(/C=C/C(=O)c2c([O-])cc(OC)c3c2OC(C)(C)C=C3)cc1	ZINC000013398291	560216312	/nfs/dbraw/zinc/21/63/12/560216312.db2.gz	VETSXWXDHHAXNB-JXMROGBWSA-N	-1	1	366.413	4.490	1	30	biogenic,in-vitro	FIEFMM
C=C(C)[C@@H](O)CC/C(C)=C/COc1cc([O-])cc(O)c1C(=O)[C@@H](C)CC	ZINC000084618938	210235707	/nfs/dbraw/zinc/23/57/07/210235707.db2.gz	BVPWFRDKPLQOKL-XHWWCQAGSA-N	-1	1	362.466	4.369	1	30		FIEFMM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@](C)(CCC=C(C)C)[C@@H](C)O3	ZINC000006031777	210153172	/nfs/dbraw/zinc/15/31/72/210153172.db2.gz	GDSPWZDWUUGKIM-MCMMXHMISA-N	-1	1	370.445	4.477	1	30	in-vitro	FIEFMM
COc1cc2c(c([O-])c1C(=O)/C=C\c1ccc(O)cc1)CCC(C)(C)O2	ZINC000028537502	291082058	/nfs/dbraw/zinc/08/20/58/291082058.db2.gz	DCKAGTTYZUDEDQ-TWGQIWQCSA-N	-1	1	354.402	4.106	1	30	biogenic,in-vitro	FIEFMM
O=C([N-]S(=O)(=O)c1csc2ccccc21)Nc1ccc(Cl)cc1	ZINC000000606265	210252145	/nfs/dbraw/zinc/25/21/45/210252145.db2.gz	IVODCKQKNQQFHA-UHFFFAOYSA-N	-1	1	366.851	4.270	1	30		FIEFMM
O=S(=O)(N=C([O-])Nc1ccc(Cl)cc1)c1csc2ccccc21	ZINC000000606265	210252149	/nfs/dbraw/zinc/25/21/49/210252149.db2.gz	IVODCKQKNQQFHA-UHFFFAOYSA-N	-1	1	366.851	4.270	1	30		FIEFMM
C=C(C)[C@@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C([O-])=C(C(=O)[C@@H](C)CC)C3=O	ZINC000014514798	211093036	/nfs/dbraw/zinc/09/30/36/211093036.db2.gz	TZUMPSGMPXZTHQ-OBUPJUAISA-N	-1	1	358.478	4.200	1	30		FIEFMM
C=C(C)[C@@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(=C([O-])[C@@H](C)CC)C3=O	ZINC000014514798	211093039	/nfs/dbraw/zinc/09/30/39/211093039.db2.gz	TZUMPSGMPXZTHQ-OBUPJUAISA-N	-1	1	358.478	4.200	1	30		FIEFMM
CC(C=CC([O-])=C1C(=O)[C@@H]2CCCN2C1=O)=Cc1ccc2ccccc2c1	ZINC000100756490	222252288	/nfs/dbraw/zinc/25/22/88/222252288.db2.gz	YIQOVUIBXLQTNC-YZHWLVMESA-N	-1	1	359.425	4.185	1	30		FIEFMM
C=C(C)[C@@H](C)c1cc(C(=O)/C=C/c2ccc(O)c(O)c2OC)ccc1[O-]	ZINC000103224722	222326026	/nfs/dbraw/zinc/32/60/26/222326026.db2.gz	DVFHHEVJRSKOFC-OQHXTRMZSA-N	-1	1	354.402	4.388	1	30		FIEFMM
C=C(C)[C@@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C([O-])=C(C(=O)[C@H](C)CC)C3=O	ZINC000014514795	220124204	/nfs/dbraw/zinc/12/42/04/220124204.db2.gz	TZUMPSGMPXZTHQ-YIGHYZMISA-N	-1	1	358.478	4.200	1	30		FIEFMM
C=C(C)[C@@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(=C([O-])[C@H](C)CC)C3=O	ZINC000014514795	220124208	/nfs/dbraw/zinc/12/42/08/220124208.db2.gz	TZUMPSGMPXZTHQ-YIGHYZMISA-N	-1	1	358.478	4.200	1	30		FIEFMM
CCCCCCCCCCCCSC[C@@H](O)C1OC([O-])=C(OC)C1=O	ZINC000100904990	222256327	/nfs/dbraw/zinc/25/63/27/222256327.db2.gz	UGXPATRMJVJXNQ-NVXWUHKLSA-N	-1	1	374.543	4.343	1	30		FIEFMM
COc1ccc(C(=O)/C=C/c2cc(Br)c([O-])cc2OC)cc1	ZINC000071340588	221344049	/nfs/dbraw/zinc/34/40/49/221344049.db2.gz	JZJREZZAJGJQIN-VMPITWQZSA-N	-1	1	363.207	4.068	1	30		FIEFMM
CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c([O-])c(C[C@H]2OC2(C)C)c1O	ZINC000013434907	291080681	/nfs/dbraw/zinc/08/06/81/291080681.db2.gz	PRFYQPIRUTZKDO-IUODEOHRSA-N	-1	1	362.466	4.261	1	30	biogenic,in-vitro	FIEFMM
CCCCCCCCCCCCSC[C@@H](O)C1OC([O-])=C(OC)C1=O	ZINC000100904997	222256385	/nfs/dbraw/zinc/25/63/85/222256385.db2.gz	UGXPATRMJVJXNQ-WBVHZDCISA-N	-1	1	374.543	4.343	1	30		FIEFMM
O=C1c2c(cc([O-])cc2O)O/C1=C\c1c2ccccc2[nH]c1-c1ccccn1	ZINC000049116156	221018659	/nfs/dbraw/zinc/01/86/59/221018659.db2.gz	HGJGUYNOVGVHDX-ODLFYWEKSA-N	-1	1	370.364	4.257	1	30		FIEFMM
C=C1CCC[C@H]2[C@](C)(CC(=O)C3=C([O-])[C@@H](OC)OC3=O)[C@@H](C)CC[C@]12C	ZINC000101697557	222281571	/nfs/dbraw/zinc/28/15/71/222281571.db2.gz	LTLBDIPYZNUXAV-RJYQQXQNSA-N	-1	1	362.466	4.086	1	30		FIEFMM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@@](C)(CCC=C(C)C)[C@@H](C)O3	ZINC000006031900	560204538	/nfs/dbraw/zinc/20/45/38/560204538.db2.gz	GDSPWZDWUUGKIM-DMZKTXOQSA-N	-1	1	370.445	4.477	1	30	in-vitro	FIEFMM