smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3)C([O-])=C12	ZINC000221543890	568510041	/nfs/dbraw/zinc/51/00/41/568510041.db2.gz	BFMFFUUIJDKFMW-JJRVBVJISA-N	-2	3	402.362	1.182	50	30		HDEAHL
CCc1nnc(N=NCc2cc(Br)c([O-])c(Br)c2[O-])n1N	ZINC000016162585	558774958	/nfs/dbraw/zinc/77/49/58/558774958.db2.gz	YCAIQAWGQPHNLS-SYZQJQIISA-N	-2	3	420.065	1.937	50	30		HDEAHL
CCc1nnc(NN=Cc2cc(Br)c([O-])c(Br)c2[O-])n1N	ZINC000016162585	558774956	/nfs/dbraw/zinc/77/49/56/558774956.db2.gz	YCAIQAWGQPHNLS-SYZQJQIISA-N	-2	3	420.065	1.937	50	30		HDEAHL
C=CCn1c([O-])c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[n-]c1=S	ZINC000001321413	568914584	/nfs/dbraw/zinc/91/45/84/568914584.db2.gz	GAIAWCIKELXUFQ-CQSZACIVSA-N	-2	3	403.460	1.738	50	30	biogenic	HDEAHL
N#Cc1cccnc1N1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036354402	569148005	/nfs/dbraw/zinc/14/80/05/569148005.db2.gz	LRADTUYVROEDSJ-FQEVSTJZSA-N	-2	3	419.441	1.940	50	30		HDEAHL
Cc1[nH]c(=O)[n-]c(=O)c1C=Nn1cc([O-])c(-c2nc(-c3ccccc3)cs2)c1N	ZINC000013727373	558584928	/nfs/dbraw/zinc/58/49/28/558584928.db2.gz	PYGZFCISMGVEKU-QPSGOUHRSA-N	-2	3	408.443	1.041	50	30		HDEAHL
O=C([O-])[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C([O-])=C21	ZINC000100507118	559212191	/nfs/dbraw/zinc/21/21/91/559212191.db2.gz	BFMFFUUIJDKFMW-KEYYUXOJSA-N	-2	3	402.362	1.182	50	30		HDEAHL
O=C(C[C@@H]1N=C(NN=Cc2ccccc2[O-])N=C1[O-])Nc1ccccc1OC(F)F	ZINC000071286615	569252256	/nfs/dbraw/zinc/25/22/56/569252256.db2.gz	LJADDZLRYFONOE-LKYUAURQSA-N	-2	3	417.372	1.800	50	30		HDEAHL
Cc1ncc(COP(=O)([O-])[O-])c(/C=N/NC(=S)NCc2ccco2)c1[O-]	ZINC000009944295	571291121	/nfs/dbraw/zinc/29/11/21/571291121.db2.gz	IOGIFACKSKXVGD-REZTVBANSA-N	-3	3	400.353	1.296	50	30		HDEAHL
C=CCn1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[n-]c1=S	ZINC000001321411	568914492	/nfs/dbraw/zinc/91/44/92/568914492.db2.gz	GAIAWCIKELXUFQ-AWEZNQCLSA-N	-2	3	403.460	1.738	50	30	biogenic	HDEAHL
O=C1c2cc(S(=O)(=O)[O-])ccc2[N-]/C1=C1\[N-]c2ccc(S(=O)(=O)[O-])cc2C1=O	ZINC000004416133	557553237	/nfs/dbraw/zinc/55/32/37/557553237.db2.gz	CFZXDJWFRVEWSR-YPKPFQOOSA-N	-4	3	422.396	1.308	50	30		HDEAHL
O=C([O-])COc1ccccc1[C@@H]1C2=C(Nc3[nH]c(=O)[n-]c(=O)c31)c1ccccc1C2=O	ZINC000018201114	560783242	/nfs/dbraw/zinc/78/32/42/560783242.db2.gz	UEQCDDUJVGNLSI-OAHLLOKOSA-N	-2	3	417.377	1.692	50	30		HDEAHL
O=C([O-])[C@@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C([O-])=C12	ZINC000221543841	568510022	/nfs/dbraw/zinc/51/00/22/568510022.db2.gz	BFMFFUUIJDKFMW-CKEIUWERSA-N	-2	3	402.362	1.182	50	30		HDEAHL
O=C1c2cc(S(=O)(=O)[O-])ccc2[N-]/C1=C1/[N-]c2ccc(S(=O)(=O)[O-])cc2C1=O	ZINC000100005073	559128393	/nfs/dbraw/zinc/12/83/93/559128393.db2.gz	CFZXDJWFRVEWSR-BUHFOSPRSA-N	-4	3	422.396	1.308	50	30	endogenous,world	HDEAHL
Nc1c(-c2nc3ccccc3c(=O)[nH]2)c(O)cn1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000007996532	568967676	/nfs/dbraw/zinc/96/76/76/568967676.db2.gz	AFNJFCVVOGHSJE-UHFFFAOYSA-N	-2	3	406.354	1.036	50	30		HDEAHL
NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000007996532	568967678	/nfs/dbraw/zinc/96/76/78/568967678.db2.gz	AFNJFCVVOGHSJE-UHFFFAOYSA-N	-3	3	406.354	1.036	50	30		HDEAHL
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@H]2c1ccc(OCC(=O)[O-])cc1	ZINC000004487895	558601133	/nfs/dbraw/zinc/60/11/33/558601133.db2.gz	SXPLRLCLXHLMEQ-HNNXBMFYSA-N	-2	3	411.414	1.727	50	30		HDEAHL
O=C([O-])[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3)C([O-])=C21	ZINC000100507113	559212202	/nfs/dbraw/zinc/21/22/02/559212202.db2.gz	BFMFFUUIJDKFMW-CPUCHLNUSA-N	-2	3	402.362	1.182	50	30		HDEAHL
O=C([O-])COc1ccccc1[C@H]1C2=C(Nc3[nH]c(=O)[n-]c(=O)c31)c1ccccc1C2=O	ZINC000018201113	560783148	/nfs/dbraw/zinc/78/31/48/560783148.db2.gz	UEQCDDUJVGNLSI-HNNXBMFYSA-N	-2	3	417.377	1.692	50	30		HDEAHL
N#Cc1cccnc1N1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1	ZINC000036354403	569147981	/nfs/dbraw/zinc/14/79/81/569147981.db2.gz	LRADTUYVROEDSJ-HXUWFJFHSA-N	-2	3	419.441	1.940	50	30		HDEAHL
O=C(C[C@H]1N=C(NN=Cc2ccccc2[O-])N=C1[O-])Nc1ccccc1OC(F)F	ZINC000071286613	569252248	/nfs/dbraw/zinc/25/22/48/569252248.db2.gz	LJADDZLRYFONOE-HKXVIOCSSA-N	-2	3	417.372	1.800	50	30		HDEAHL
O=c1cn[n-]c(=S)n1N=Cc1cc(Br)c([O-])c(Br)c1[O-]	ZINC000334159324	571050393	/nfs/dbraw/zinc/05/03/93/571050393.db2.gz	VYXNJRLHUCAYRH-UHFFFAOYSA-N	-3	3	422.058	1.745	50	30		HDEAHL
O=C([O-])[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3)C([O-])=C12	ZINC000100507123	559212222	/nfs/dbraw/zinc/21/22/22/559212222.db2.gz	BFMFFUUIJDKFMW-VBQJREDUSA-N	-2	3	402.362	1.182	50	30		HDEAHL
O=C([O-])[C@H]1NC(=C2C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3)C([O-])=C12	ZINC000100507129	559212232	/nfs/dbraw/zinc/21/22/32/559212232.db2.gz	BFMFFUUIJDKFMW-ZQIUZPCESA-N	-2	3	402.362	1.182	50	30		HDEAHL
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[n-]c(=O)c1[C@@H]2c1ccc(OCC(=O)[O-])cc1	ZINC000004487896	558601158	/nfs/dbraw/zinc/60/11/58/558601158.db2.gz	SXPLRLCLXHLMEQ-OAHLLOKOSA-N	-2	3	411.414	1.727	50	30		HDEAHL