smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c(/C=C\C(=O)c2ccc([O-])cc2)ccc2c1C=CC(C)(C)O2	ZINC000085510990	291007740	/nfs/dbraw/zinc/00/77/40/291007740.db2.gz	BOJUBZPEDAAMPG-POHAHGRESA-N	-1	1	336.387	4.481	1	30	biogenic,in-vitro	EIEFMM
CC(C=CC([O-])=C1C(=O)[C@H](C)N(C)C1=O)=Cc1ccc2ccccc2c1	ZINC000026007281	202137967	/nfs/dbraw/zinc/13/79/67/202137967.db2.gz	IYPZLSUMDYSAFA-BXJDYXBZSA-N	-1	1	347.414	4.041	1	30		EIEFMM
CCC(=O)C1=C([O-])[C@@](C)(CC=C(C)C)C2=C(C=CC(C)(C)O2)C1=O	ZINC000036416123	201079508	/nfs/dbraw/zinc/07/95/08/201079508.db2.gz	DKHGNFGXIABPML-HXUWFJFHSA-N	-1	1	330.424	4.342	1	30		EIEFMM
CCC([O-])=C1C(=O)C2=C(OC(C)(C)C=C2)[C@](C)(CC=C(C)C)C1=O	ZINC000036416123	201079512	/nfs/dbraw/zinc/07/95/12/201079512.db2.gz	DKHGNFGXIABPML-HXUWFJFHSA-N	-1	1	330.424	4.342	1	30		EIEFMM
C=CCc1c([O-])cc(O)c2c1O[C@H](c1ccc(Cl)cc1)CC2=O	ZINC000040379819	213295056	/nfs/dbraw/zinc/29/50/56/213295056.db2.gz	FUALIEHRQJHCMG-INIZCTEOSA-N	-1	1	330.767	4.186	1	30		EIEFMM
C=Cc1ccccc1C=CC(=O)C1=C([O-])C(C)(C)C(OC)=C(C)C1=O	ZINC000101083638	219115845	/nfs/dbraw/zinc/11/58/45/219115845.db2.gz	XFAHELIKHAQJFB-MQPYZLHMSA-N	-1	1	338.403	4.253	1	30		EIEFMM
C=Cc1ccccc1C=CC(=O)C1=C([O-])C(C)=C(OC)C(C)(C)C1=O	ZINC000101083638	219115847	/nfs/dbraw/zinc/11/58/47/219115847.db2.gz	XFAHELIKHAQJFB-MQPYZLHMSA-N	-1	1	338.403	4.253	1	30		EIEFMM
C=C(CCC1CCCCC1)[C@H](O)Cc1c([O-])cc(C)c(C=O)c1O	ZINC000066073823	215006939	/nfs/dbraw/zinc/00/69/39/215006939.db2.gz	XXGWIUHKOOBSSM-GOSISDBHSA-N	-1	1	332.440	4.039	1	30		EIEFMM
O=C1c2nc(-c3ccccc3)[n-]c2C(=O)C(Cl)=C1Nc1ccccc1	ZINC000029049032	202180198	/nfs/dbraw/zinc/18/01/98/202180198.db2.gz	YSZUEWDDUIXQRS-UHFFFAOYSA-N	-1	1	349.777	4.018	1	30		EIEFMM
C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)[O-])[C@H]1CC1OC(=O)C=C1C	ZINC000095912697	291004654	/nfs/dbraw/zinc/00/46/54/291004654.db2.gz	RZOJUNXETNSSSH-AFJOWOCMSA-N	-1	1	332.440	4.112	1	30	biogenic,in-vitro	EIEFMM
C/C(COc1c2ccc(Cl)cc2[nH]c(=O)c1-c1ccccc1)=N\[O-]	ZINC000013761245	211632483	/nfs/dbraw/zinc/63/24/83/211632483.db2.gz	BDBRTTCJBZMFEZ-SRZZPIQSSA-N	-1	1	342.782	4.077	1	30		EIEFMM
O=C1C=C(c2ccc3c(c2)Sc2ccccc2S3)C(=O)C=C1[O-]	ZINC000066066168	215005574	/nfs/dbraw/zinc/00/55/74/215005574.db2.gz	KRZYZBDPVGDHOK-UHFFFAOYSA-N	-1	1	338.409	4.280	1	30		EIEFMM
COc1c(/C=C/C(=O)c2ccc([O-])cc2)ccc2c1C=CC(C)(C)O2	ZINC000033832259	291007736	/nfs/dbraw/zinc/00/77/36/291007736.db2.gz	BOJUBZPEDAAMPG-UXBLZVDNSA-N	-1	1	336.387	4.481	1	30	endogenous,in-man	EIEFMM
CC(C)Sc1nc([C@@H](C#N)c2cccc3ccccc32)cc(=O)[n-]1	ZINC000040584531	213353932	/nfs/dbraw/zinc/35/39/32/213353932.db2.gz	SGZDXSNEGBXUKC-INIZCTEOSA-N	-1	1	335.432	4.079	1	30		EIEFMM
O=C(C=C1c2ccccc2C(=O)c2ccccc21)c1ccc([O-])cc1	ZINC000040847977	213392900	/nfs/dbraw/zinc/39/29/00/213392900.db2.gz	LUEKONHOONOVFJ-UHFFFAOYSA-N	-1	1	326.351	4.251	1	30		EIEFMM
N#Cc1c(=O)[n-]c(=S)[nH]c1-c1c2ccccc2[nH]c1-c1ccccc1	ZINC000103297086	219286566	/nfs/dbraw/zinc/28/65/66/219286566.db2.gz	YKZFOIODFXHIMS-UHFFFAOYSA-N	-1	1	344.399	4.119	1	30		EIEFMM
C=CCc1c([O-])cc(O)c2c1O[C@@H](c1cccc(Cl)c1)CC2=O	ZINC000040848402	213392993	/nfs/dbraw/zinc/39/29/93/213392993.db2.gz	JVARIKFHGZRRBS-MRXNPFEDSA-N	-1	1	330.767	4.186	1	30		EIEFMM
CCCCn1cc(/C=C2\Oc3cc([O-])cc(O)c3C2=O)c2ccccc21	ZINC000072107988	216009581	/nfs/dbraw/zinc/00/95/81/216009581.db2.gz	AIBVZQXTRNBGSZ-OCKHKDLRSA-N	-1	1	349.386	4.469	1	30		EIEFMM
CC([O-])=C1C(=O)[C@H](CC(C)C)N(CC[C@@H](C)C/C=C/C(C)C)C1=O	ZINC000102805937	219232124	/nfs/dbraw/zinc/23/21/24/219232124.db2.gz	VJQVHKGGWLPAML-OFYAZKEBSA-N	-1	1	335.488	4.273	1	30		EIEFMM
CCSc1nc([C@@H](C#N)c2cccc3ccccc32)c(CC)c(=O)[n-]1	ZINC000040584656	213355126	/nfs/dbraw/zinc/35/51/26/213355126.db2.gz	YUKNRYCHYONNDA-KRWDZBQOSA-N	-1	1	349.459	4.253	1	30		EIEFMM
COC1=C(C)C(=O)C(C(=O)C=Cc2c(C)cccc2C)=C([O-])C1(C)C	ZINC000101083038	219115342	/nfs/dbraw/zinc/11/53/42/219115342.db2.gz	BPYXSBDNYRSLDN-DUWBUDFISA-N	-1	1	340.419	4.227	1	30		EIEFMM
COC1=C(C)C([O-])=C(C(=O)C=Cc2c(C)cccc2C)C(=O)C1(C)C	ZINC000101083038	219115345	/nfs/dbraw/zinc/11/53/45/219115345.db2.gz	BPYXSBDNYRSLDN-DUWBUDFISA-N	-1	1	340.419	4.227	1	30		EIEFMM
CCc1ccc(C=CC(=O)C2=C([O-])C(C)(C)C(OC)=C(C)C2=O)cc1	ZINC000101426635	219126324	/nfs/dbraw/zinc/12/63/24/219126324.db2.gz	CUNMOGRBEZYZEI-MQPYZLHMSA-N	-1	1	340.419	4.173	1	30		EIEFMM
CCc1ccc(C=CC(=O)C2=C([O-])C(C)=C(OC)C(C)(C)C2=O)cc1	ZINC000101426635	219126335	/nfs/dbraw/zinc/12/63/35/219126335.db2.gz	CUNMOGRBEZYZEI-MQPYZLHMSA-N	-1	1	340.419	4.173	1	30		EIEFMM
CCSc1nc([C@H](C#N)c2cccc3ccccc32)c(CC)c(=O)[n-]1	ZINC000040584658	213354707	/nfs/dbraw/zinc/35/47/07/213354707.db2.gz	YUKNRYCHYONNDA-QGZVFWFLSA-N	-1	1	349.459	4.253	1	30		EIEFMM
CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(=C([O-])CC(C)C)C1=O	ZINC000032215467	571743886	/nfs/dbraw/zinc/74/38/86/571743886.db2.gz	YDAFVJGIRJZGKB-UHFFFAOYSA-N	-1	1	332.440	4.265	1	30	endogenous,in-man	EIEFMM
CC(C)=CCC1(CC=C(C)C)C(=O)C([O-])=C(C(=O)CC(C)C)C1=O	ZINC000032215467	571743887	/nfs/dbraw/zinc/74/38/87/571743887.db2.gz	YDAFVJGIRJZGKB-UHFFFAOYSA-N	-1	1	332.440	4.265	1	30	endogenous,in-man	EIEFMM
C=CCc1c([O-])cc(O)c2c1O[C@H](c1cccc(Cl)c1)CC2=O	ZINC000040848400	213393113	/nfs/dbraw/zinc/39/31/13/213393113.db2.gz	JVARIKFHGZRRBS-INIZCTEOSA-N	-1	1	330.767	4.186	1	30		EIEFMM
CC([O-])=C1C(=O)[C@H](CC(C)C)N(CC[C@H](C)C/C=C/C(C)C)C1=O	ZINC000102805940	219232231	/nfs/dbraw/zinc/23/22/31/219232231.db2.gz	VJQVHKGGWLPAML-MLUWETHOSA-N	-1	1	335.488	4.273	1	30		EIEFMM
CCC(=O)C1=C([O-])[C@](C)(CC=C(C)C)C2=C(C=CC(C)(C)O2)C1=O	ZINC000036416122	213098656	/nfs/dbraw/zinc/09/86/56/213098656.db2.gz	DKHGNFGXIABPML-FQEVSTJZSA-N	-1	1	330.424	4.342	1	30		EIEFMM
CCC([O-])=C1C(=O)C2=C(OC(C)(C)C=C2)[C@@](C)(CC=C(C)C)C1=O	ZINC000036416122	213098661	/nfs/dbraw/zinc/09/86/61/213098661.db2.gz	DKHGNFGXIABPML-FQEVSTJZSA-N	-1	1	330.424	4.342	1	30		EIEFMM
CO[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=C([O-])C2=O	ZINC000005114385	210391807	/nfs/dbraw/zinc/39/18/07/210391807.db2.gz	VJMBDMNFDPJFGJ-BHVCSQLQSA-N	-1	1	346.467	4.154	1	30		EIEFMM
CCCCCC(C=CC([O-])=C1C(=O)CN(C)C1=O)=Cc1ccccc1	ZINC000169290003	528099672	/nfs/dbraw/zinc/09/96/72/528099672.db2.gz	FOSMEVCFCGSSOK-ZQGZXIHHSA-N	-1	1	339.435	4.060	1	30		EIEFMM
Cc1c([O-])c(C(=O)/C=C/c2ccc(Br)cc2)ccc1O	ZINC000073197896	216362553	/nfs/dbraw/zinc/36/25/53/216362553.db2.gz	QNDUBQDPCGNJHB-XBXARRHUSA-N	-1	1	333.181	4.065	1	30		EIEFMM
Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1ccc([N+](=O)[O-])cc1	ZINC000101563191	219137336	/nfs/dbraw/zinc/13/73/36/219137336.db2.gz	BFXPBPUBZOFPQG-WOJGMQOQSA-N	-1	1	338.392	4.128	1	30		EIEFMM
Cc1[n-]n(-c2ccccc2)c(=S)c1C=Nc1cccc([N+](=O)[O-])c1	ZINC000101742444	219161193	/nfs/dbraw/zinc/16/11/93/219161193.db2.gz	HRSNMDNJDZVCKQ-WOJGMQOQSA-N	-1	1	338.392	4.128	1	30		EIEFMM
CCCCCC(C=CC([O-])=C1C(=O)CN(C)C1=O)=Cc1ccccc1	ZINC000100756365	219105879	/nfs/dbraw/zinc/10/58/79/219105879.db2.gz	FOSMEVCFCGSSOK-JJYAONQTSA-N	-1	1	339.435	4.060	1	30		EIEFMM
COC1=C(C)C(=O)C(C(=O)C=Cc2cc(C)cc(C)c2)=C([O-])C1(C)C	ZINC000101083483	219116061	/nfs/dbraw/zinc/11/60/61/219116061.db2.gz	HASQEWHNNWUECH-GJPWHTOCSA-N	-1	1	340.419	4.227	1	30		EIEFMM
COC1=C(C)C([O-])=C(C(=O)C=Cc2cc(C)cc(C)c2)C(=O)C1(C)C	ZINC000101083483	219116062	/nfs/dbraw/zinc/11/60/62/219116062.db2.gz	HASQEWHNNWUECH-GJPWHTOCSA-N	-1	1	340.419	4.227	1	30		EIEFMM
CC(C)=CCC[C@@H](C)CCN1C(=O)C(=C(C)[O-])C(=O)[C@@H]1CC(C)C	ZINC000101164011	219117831	/nfs/dbraw/zinc/11/78/31/219117831.db2.gz	PVOAJUMEJIJJRT-JNVCUCAMSA-N	-1	1	335.488	4.417	1	30		EIEFMM
C=C(CCC1CCCCC1)[C@@H](O)Cc1c([O-])cc(C)c(C=O)c1O	ZINC000066073822	215007040	/nfs/dbraw/zinc/00/70/40/215007040.db2.gz	XXGWIUHKOOBSSM-SFHVURJKSA-N	-1	1	332.440	4.039	1	30		EIEFMM
C=CCc1c([O-])cc(O)c2c1O[C@@H](c1ccc(Cl)cc1)CC2=O	ZINC000040379820	213294602	/nfs/dbraw/zinc/29/46/02/213294602.db2.gz	FUALIEHRQJHCMG-MRXNPFEDSA-N	-1	1	330.767	4.186	1	30		EIEFMM