smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=N[N-]c1nccs1	ZINC000025693724	557222346	/nfs/dbraw/zinc/22/23/46/557222346.db2.gz	KHGPMRVVIQLMRE-NXVVXOECSA-N	-4	3	431.429	2.616	50	10		IFCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)cc(Br)c1[O-]	ZINC000001066717	521963121	/nfs/dbraw/zinc/96/31/21/521963121.db2.gz	OVSQLJJBIKHKMQ-YRNVUSSQSA-N	-2	3	447.241	2.838	50	10		IFCAHL
CCc1cc2c(=O)c(-c3nc4ccccc4[n-]3)coc2c(CN2CCN(CCO)CC2)c1[O-]	ZINC000020170902	569354267	/nfs/dbraw/zinc/35/42/67/569354267.db2.gz	ONIVYPGCCOLXTC-UHFFFAOYSA-N	-2	3	448.523	2.714	50	10		IFCAHL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(Br)c1[O-]	ZINC000001178692	132238420	/nfs/dbraw/zinc/23/84/20/132238420.db2.gz	AGOHGACWFDBJQN-POHAHGRESA-N	-2	3	435.205	2.969	50	10		IFCAHL
COc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3[O-])C(=O)[N-]C2=S)cc1	ZINC000009934515	536658070	/nfs/dbraw/zinc/65/80/70/536658070.db2.gz	ZNVAEOCWTMOCSP-ZROIWOOFSA-N	-2	3	433.283	2.995	50	10		IFCAHL
COC(=O)c1c(C)sc(-c2c(-c3ccc(F)cc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000046009286	557019701	/nfs/dbraw/zinc/01/97/01/557019701.db2.gz	XZORDILBWDWGTO-UHFFFAOYSA-N	-2	3	429.429	2.890	50	10		IFCAHL
COCCN(CCOC)Cc1c([O-])ccc2c([O-])c(-c3ccc(OC)cc3)c(=O)oc21	ZINC000020650650	523717344	/nfs/dbraw/zinc/71/73/44/523717344.db2.gz	UIZDXCJJUYLLAS-UHFFFAOYSA-N	-2	3	429.469	2.975	50	10		IFCAHL
O=C1C=C([O-])C=CC1=NNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21	ZINC000102295983	557300816	/nfs/dbraw/zinc/30/08/16/557300816.db2.gz	BTEWRTUJKSQHIE-ZCXUNETKSA-N	-4	3	440.411	2.865	50	10		IFCAHL
O=C1C=CC(=NNc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)C([O-])=C1	ZINC000102295983	557300820	/nfs/dbraw/zinc/30/08/20/557300820.db2.gz	BTEWRTUJKSQHIE-ZCXUNETKSA-N	-4	3	440.411	2.865	50	10		IFCAHL
COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(OC)c3)C2=O)c1	ZINC000001067047	526140002	/nfs/dbraw/zinc/14/00/02/526140002.db2.gz	FRSGKDTZKJBJAZ-AWNIVKPZSA-N	-2	3	447.241	2.838	50	10		IFCAHL
COc1ccccc1N1C(=O)/C(=C/c2ccc([O-])c(Br)c2)C(=O)[N-]C1=S	ZINC000009933814	132331998	/nfs/dbraw/zinc/33/19/98/132331998.db2.gz	BPTMBNHBNXVAIA-DHZHZOJOSA-N	-2	3	433.283	2.995	50	10		IFCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1[O-]	ZINC000012418324	521962956	/nfs/dbraw/zinc/96/29/56/521962956.db2.gz	SYFJVFSUVUIZPZ-AWNIVKPZSA-N	-2	3	449.232	2.964	50	10		IFCAHL
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(OC)c3)C2=O)cc1	ZINC000001192435	132238985	/nfs/dbraw/zinc/23/89/85/132238985.db2.gz	SOUBJJYRGSFSAY-NTUHNPAUSA-N	-2	3	447.241	2.838	50	10		IFCAHL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)cc1	ZINC000001214549	132240050	/nfs/dbraw/zinc/24/00/50/132240050.db2.gz	OOHVQDJVRZCPQJ-MDWZMJQESA-N	-2	3	448.216	2.972	50	10		IFCAHL
COc1ccccc1N1C(=O)/C(=C\c2ccc([O-])c(Br)c2)C(=O)[N-]C1=S	ZINC000009323537	132313854	/nfs/dbraw/zinc/31/38/54/132313854.db2.gz	BPTMBNHBNXVAIA-FLIBITNWSA-N	-2	3	433.283	2.995	50	10		IFCAHL
Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)[N-]C5=O)o3)C2=O)cc1C	ZINC000006858417	556579277	/nfs/dbraw/zinc/57/92/77/556579277.db2.gz	FQWZRCKBUMWJMY-ODLFYWEKSA-N	-2	3	427.416	2.908	50	10		IFCAHL
O=C1C=C([O-])C=CC1=NNc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21	ZINC000025557856	557213969	/nfs/dbraw/zinc/21/39/69/557213969.db2.gz	BTEWRTUJKSQHIE-ISLYRVAYSA-N	-4	3	440.411	2.865	50	10		IFCAHL
O=C1C=CC(=NNc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)C([O-])=C1	ZINC000025557856	557213971	/nfs/dbraw/zinc/21/39/71/557213971.db2.gz	BTEWRTUJKSQHIE-ISLYRVAYSA-N	-4	3	440.411	2.865	50	10		IFCAHL
COC(=O)c1c(C)sc(-c2c(-c3ccc(OC)cc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000020897051	521757647	/nfs/dbraw/zinc/75/76/47/521757647.db2.gz	BYWOXTXLPBCMGJ-UHFFFAOYSA-N	-2	3	441.465	2.760	50	10		IFCAHL
COC(=O)c1c(C)sc(-c2c(-c3ccc(OC)c(F)c3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000012372144	521758570	/nfs/dbraw/zinc/75/85/70/521758570.db2.gz	TVWYYXYWPJGQJU-UHFFFAOYSA-N	-2	3	445.428	2.888	50	10		IFCAHL
O=C([O-])C[C@@H]([N-]S(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1	ZINC000011565556	556341863	/nfs/dbraw/zinc/34/18/63/556341863.db2.gz	NATZWYGORKYLML-GOSISDBHSA-N	-2	3	435.457	2.956	50	10		IFCAHL
COC(=O)c1c(C)sc(-c2c(-c3cccc(OC)c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000008674011	562961347	/nfs/dbraw/zinc/96/13/47/562961347.db2.gz	USYKGEFTPABVKZ-UHFFFAOYSA-N	-2	3	441.465	2.760	50	10		IFCAHL
O=C([O-])CSc1cc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2c1[O-]	ZINC000001893413	568917842	/nfs/dbraw/zinc/91/78/42/568917842.db2.gz	ZMGMOZZFQRJWKX-UHFFFAOYSA-N	-3	3	445.478	2.693	50	10		IFCAHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1[O-]	ZINC000001175556	535658372	/nfs/dbraw/zinc/65/83/72/535658372.db2.gz	GFRMANGEYKMEDZ-NTUHNPAUSA-N	-2	3	447.241	2.925	50	10		IFCAHL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)cc1	ZINC000001176357	557120106	/nfs/dbraw/zinc/12/01/06/557120106.db2.gz	GLHRGDMNQYLPDA-MDWZMJQESA-N	-2	3	445.225	2.608	50	10		IFCAHL
Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)c1	ZINC000001154195	132237694	/nfs/dbraw/zinc/23/76/94/132237694.db2.gz	OOEJNQRXIVLHBF-MDWZMJQESA-N	-2	3	448.216	2.972	50	10		IFCAHL
COCCN(CCOC)Cc1c([O-])ccc2c([O-])c(-c3ccccc3OC)c(=O)oc21	ZINC000020650192	523716435	/nfs/dbraw/zinc/71/64/35/523716435.db2.gz	DTHCBUWMFRJUFU-UHFFFAOYSA-N	-2	3	429.469	2.975	50	10		IFCAHL
CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3cc(Br)ccc3[O-])C2=O)cc1	ZINC000006492057	556091618	/nfs/dbraw/zinc/09/16/18/556091618.db2.gz	DNCRXQDALGNCGR-GDNBJRDFSA-N	-2	3	431.242	2.793	50	10		IFCAHL
O=C1[N-]C(=O)c2cc(-c3ccc(/C=C4/C(=O)[N-]N(c5cccc(Cl)c5)C4=O)o3)ccc21	ZINC000013802184	556310927	/nfs/dbraw/zinc/31/09/27/556310927.db2.gz	LUWVHPMPVFSOKY-YVLHZVERSA-N	-2	3	433.807	2.945	50	10		IFCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1[O-]	ZINC000015837503	557467986	/nfs/dbraw/zinc/46/79/86/557467986.db2.gz	VUUAOXHDVBXANI-WUXMJOGZSA-N	-2	3	433.214	2.535	50	10		IFCAHL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1[O-]	ZINC000001067061	568656334	/nfs/dbraw/zinc/65/63/34/568656334.db2.gz	SYFJVFSUVUIZPZ-MLPAPPSSSA-N	-2	3	449.232	2.964	50	10		IFCAHL
COC(=O)c1c(C)sc(-c2c(-c3ccc(OC)cc3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000012372146	521757847	/nfs/dbraw/zinc/75/78/47/521757847.db2.gz	WIUXSJIJQADGSM-UHFFFAOYSA-N	-2	3	427.438	2.749	50	10		IFCAHL
O=C([O-])C[C@H]([N-]S(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1	ZINC000011565557	556341872	/nfs/dbraw/zinc/34/18/72/556341872.db2.gz	NATZWYGORKYLML-SFHVURJKSA-N	-2	3	435.457	2.956	50	10		IFCAHL
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)cc(Br)c1[O-]	ZINC000015659231	556541301	/nfs/dbraw/zinc/54/13/01/556541301.db2.gz	OVSQLJJBIKHKMQ-XFFZJAGNSA-N	-2	3	447.241	2.838	50	10		IFCAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1[O-]	ZINC000009260040	132311479	/nfs/dbraw/zinc/31/14/79/132311479.db2.gz	JXVLRNZSEBKSAQ-WUXMJOGZSA-N	-2	3	435.205	2.969	50	10		IFCAHL
COc1ccc(N2C(=O)/C(=C\c3ccc([O-])c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000009934516	536659923	/nfs/dbraw/zinc/65/99/23/536659923.db2.gz	GIZIZRINEWPMHG-JYRVWZFOSA-N	-2	3	433.283	2.995	50	10		IFCAHL