smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000005295564	552496568	/nfs/dbraw/zinc/49/65/68/552496568.db2.gz	BRHRGTDAIBOBAE-LBOSMRJSSA-N	-1	3	529.351	1.777	50	30		KDEAHM
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000005295569	552496509	/nfs/dbraw/zinc/49/65/09/552496509.db2.gz	BRHRGTDAIBOBAE-LRRODXNISA-N	-1	3	529.351	1.777	50	30		KDEAHM
COc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc(Br)c1[O-]	ZINC000005917439	552511458	/nfs/dbraw/zinc/51/14/58/552511458.db2.gz	VWWFNUYHNWIXTI-DYFGUKFHSA-N	-1	3	525.360	1.132	50	30		KDEAHM
COc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc(Br)c1[O-]	ZINC000005917455	552511437	/nfs/dbraw/zinc/51/14/37/552511437.db2.gz	VWWFNUYHNWIXTI-UOERRNGJSA-N	-1	3	525.360	1.132	50	30		KDEAHM
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000006444783	552587094	/nfs/dbraw/zinc/58/70/94/552587094.db2.gz	BRHRGTDAIBOBAE-CJEGQJQSSA-N	-1	3	529.351	1.777	50	30		KDEAHM
Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000006444785	552587071	/nfs/dbraw/zinc/58/70/71/552587071.db2.gz	BRHRGTDAIBOBAE-BYXSLANXSA-N	-1	3	529.351	1.777	50	30		KDEAHM
CCOc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1[O-]	ZINC000008872036	553171912	/nfs/dbraw/zinc/17/19/12/553171912.db2.gz	AZFXUXPLBOBHNI-LPYMAVHISA-N	-1	3	508.377	1.858	50	30		KDEAHM
[O-]c1c(I)cc(I)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000008872351	553173152	/nfs/dbraw/zinc/17/31/52/553173152.db2.gz	UYMJUSWQEMSXTL-SRZZPIQSSA-N	-1	3	637.220	1.906	50	30		KDEAHM
CN(C)CCN1C(=O)C(=O)C(=C([O-])c2cccc(S(=O)(=O)N(C)C)c2)[C@]12c1ccccc1N(C)C2=O	ZINC000008969974	553195032	/nfs/dbraw/zinc/19/50/32/553195032.db2.gz	CJFHOFCIRXZKKM-BAVOEBSPSA-N	-1	3	512.588	1.051	50	30		KDEAHM
CN(C)CCN1C(=O)C(=O)C(=C([O-])c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12c1ccccc1N(C)C2=O	ZINC000008969975	553195082	/nfs/dbraw/zinc/19/50/82/553195082.db2.gz	CJFHOFCIRXZKKM-IFDPLDCXSA-N	-1	3	512.588	1.051	50	30		KDEAHM
COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2c([O-])ccc(O)c2C1=O	ZINC000070665456	553596279	/nfs/dbraw/zinc/59/62/79/553596279.db2.gz	ZVAISTLFLDIJAR-ZWVSVPOPSA-N	-1	3	582.536	1.151	50	30	biogenic	KDEAHM
COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2c(O)ccc([O-])c2C1=O	ZINC000070665456	553596275	/nfs/dbraw/zinc/59/62/75/553596275.db2.gz	ZVAISTLFLDIJAR-ZWVSVPOPSA-N	-1	3	582.536	1.151	50	30	biogenic	KDEAHM
CC(=O)OC[C@H]1O[C@@H](SC2=CC(=O)c3cccc([O-])c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000070669919	553599488	/nfs/dbraw/zinc/59/94/88/553599488.db2.gz	RYCGKKQDCKHFEX-JCTDHXFVSA-N	-1	3	536.511	1.471	50	30	biogenic	KDEAHM
CC(=O)OC[C@H]1O[C@H](SC2=CC(=O)c3cccc([O-])c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000070669920	553599482	/nfs/dbraw/zinc/59/94/82/553599482.db2.gz	RYCGKKQDCKHFEX-ASDZUOGYSA-N	-1	3	536.511	1.471	50	30	biogenic	KDEAHM
CC(=O)OC[C@H]1O[C@@H](SC2=C(C)C(=O)c3c([O-])cccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000070680386	553604309	/nfs/dbraw/zinc/60/43/09/553604309.db2.gz	GNJHNWWHVDYSPY-ZJHKXHAFSA-N	-1	3	550.538	1.862	50	30	biogenic	KDEAHM
C=CCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	ZINC000096775074	553757204	/nfs/dbraw/zinc/75/72/04/553757204.db2.gz	UOORKPDTXVLLJA-ATIYNZHBSA-N	-1	3	519.514	1.821	50	30		KDEAHM
C=CCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	ZINC000096775075	553757178	/nfs/dbraw/zinc/75/71/78/553757178.db2.gz	UOORKPDTXVLLJA-GJZUVCINSA-N	-1	3	519.514	1.821	50	30		KDEAHM
COc1ccc(C(=O)NC(=Cc2ccc(OC)c(OC)c2)C(=O)[N-]C(N)=NS(=O)(=O)c2ccc(N)cc2)cc1	ZINC000097983622	554010602	/nfs/dbraw/zinc/01/06/02/554010602.db2.gz	JZIIZUOJZKHVMU-KGENOOAVSA-N	-1	3	553.597	1.885	50	30		KDEAHM
N#Cc1ccccc1-c1ccc(COc2coc(CN3CCN(C(=O)C[C@H]4NC(=O)[N-]C4=O)CC3)cc2=O)cc1	ZINC000101458892	554777897	/nfs/dbraw/zinc/77/78/97/554777897.db2.gz	UBERHQZJQHVIPL-XMMPIXPASA-N	-1	3	541.564	2.000	50	30		KDEAHM
N#Cc1ccccc1-c1ccc(COc2coc(CN3CCN(C(=O)C[C@@H]4NC(=O)[N-]C4=O)CC3)cc2=O)cc1	ZINC000101458894	554777890	/nfs/dbraw/zinc/77/78/90/554777890.db2.gz	UBERHQZJQHVIPL-DEOSSOPVSA-N	-1	3	541.564	2.000	50	30		KDEAHM
COc1cccc(OC)c1C(=O)N1CCN(c2nc(CN3CCN(c4ccccc4C#N)CC3)cc(=O)[n-]2)CC1	ZINC000103111539	555285555	/nfs/dbraw/zinc/28/55/55/555285555.db2.gz	GOSBBJRNQYZXNN-UHFFFAOYSA-N	-1	3	543.628	1.943	50	30		KDEAHM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCNc3ncnc4[nH]cnc43)C1=O)O2	ZINC000253407414	572286664	/nfs/dbraw/zinc/28/66/64/572286664.db2.gz	JWBKHHFZMNONCO-XHTZSRGPSA-N	-1	3	504.503	1.937	50	30		KDEAHM
CC(C)Cn1cnc(S(=O)(=O)[N-]C[C@@H]2C[C@@H](OS(=O)(=O)c3cn(CC(C)C)cn3)CN2C)c1	ZINC000328600364	572145886	/nfs/dbraw/zinc/14/58/86/572145886.db2.gz	XMOLWLXECGQFGX-ZWKOTPCHSA-N	-1	3	502.663	1.148	50	30		KDEAHM