smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000005316810	554488222	/nfs/dbraw/zinc/48/82/22/554488222.db2.gz	HBNWMTVLKNEHSB-AWEZNQCLSA-N	0	1	453.367	0.807	50	5		JCBAMN
COC(=O)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000005316810	554488219	/nfs/dbraw/zinc/48/82/19/554488219.db2.gz	HBNWMTVLKNEHSB-AWEZNQCLSA-N	0	1	453.367	0.807	50	5		JCBAMN
COC(=O)[C@@H](C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000005316813	554488184	/nfs/dbraw/zinc/48/81/84/554488184.db2.gz	HBNWMTVLKNEHSB-CQSZACIVSA-N	0	1	453.367	0.807	50	5		JCBAMN
COC(=O)C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000005316813	554488181	/nfs/dbraw/zinc/48/81/81/554488181.db2.gz	HBNWMTVLKNEHSB-CQSZACIVSA-N	0	1	453.367	0.807	50	5		JCBAMN
CN(C)CCNS(=O)(=O)c1ccc(NCCc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])c1	ZINC000009127518	554922616	/nfs/dbraw/zinc/92/26/16/554922616.db2.gz	AUIJHBRFJJJVRY-UHFFFAOYSA-N	0	1	471.561	0.737	50	5		JCBAMN
Cn1c(=O)c(=O)[nH]c2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc3c21	ZINC000009561390	555359431	/nfs/dbraw/zinc/35/94/31/555359431.db2.gz	CIOVPROZMPKGSC-UHFFFAOYSA-N	0	1	468.491	0.844	50	5		JCBAMN
CCOC(=O)C1CCN(S(=O)(=O)c2ccc3oc(=O)c4[nH]c(=O)c(=O)n(C)c4c3c2)CC1	ZINC000009606259	555432410	/nfs/dbraw/zinc/43/24/10/555432410.db2.gz	CFZOVPZFCBDLKM-UHFFFAOYSA-N	0	1	463.468	0.297	50	5		JCBAMN
O=C1NC(=O)C2(C(=O)N1)[C@@H](c1cccc([N+](=O)[O-])c1)NC(=O)N[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000012563443	556058257	/nfs/dbraw/zinc/05/82/57/556058257.db2.gz	SMMMNTDCNCYPPT-OKILXGFUSA-N	0	1	454.355	0.951	50	5		JCBAMN
Cn1c2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(N3CCOCC3)cc2n(C)c(=O)c1=O	ZINC000015936511	556074109	/nfs/dbraw/zinc/07/41/09/556074109.db2.gz	RDNAXDDXGRTCSE-UHFFFAOYSA-N	0	1	475.483	0.783	50	5		JCBAMN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2ccccc2NC1=O	ZINC000016013153	556112007	/nfs/dbraw/zinc/11/20/07/556112007.db2.gz	CNKARZOIRSPSBG-ASLVLFSISA-N	0	1	479.449	0.794	50	5		JCBAMN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]21c2ccccc2NC1=O	ZINC000016033811	556117971	/nfs/dbraw/zinc/11/79/71/556117971.db2.gz	WCIAQCABXJTKLA-ASLVLFSISA-N	0	1	479.449	0.794	50	5		JCBAMN
CCOC(=O)C1=C([O-])NC(N2CCN(c3ncccn3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000018077723	556284563	/nfs/dbraw/zinc/28/45/63/556284563.db2.gz	FZKSGYLMZWDFJM-IAGOWNOFSA-N	0	1	453.459	0.913	50	5		JCBAMN
CCOC(=O)C1=C([O-])NC(N2CCN(c3ncccn3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000018077726	556284512	/nfs/dbraw/zinc/28/45/12/556284512.db2.gz	FZKSGYLMZWDFJM-DLBZAZTESA-N	0	1	453.459	0.913	50	5		JCBAMN
CCOC(=O)C1=C([O-])NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1	ZINC000018077728	556284482	/nfs/dbraw/zinc/28/44/82/556284482.db2.gz	FZKSGYLMZWDFJM-SJORKVTESA-N	0	1	453.459	0.913	50	5		JCBAMN
CCOC(=O)C1=C([O-])NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1	ZINC000018077731	556284475	/nfs/dbraw/zinc/28/44/75/556284475.db2.gz	FZKSGYLMZWDFJM-IRXDYDNUSA-N	0	1	453.459	0.913	50	5		JCBAMN
CC(C)CN1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1	ZINC000032863566	556515227	/nfs/dbraw/zinc/51/52/27/556515227.db2.gz	SVZGJUIRTVSALP-SFHVURJKSA-N	0	1	469.564	0.968	50	5		JCBAMN
CC(C)CN1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1	ZINC000032863568	556515215	/nfs/dbraw/zinc/51/52/15/556515215.db2.gz	SVZGJUIRTVSALP-GOSISDBHSA-N	0	1	469.564	0.968	50	5		JCBAMN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2ccccc2NC1=O	ZINC000035855620	569716939	/nfs/dbraw/zinc/71/69/39/569716939.db2.gz	CNKARZOIRSPSBG-IJFYOMKJSA-N	0	1	479.449	0.794	50	5		JCBAMN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2ccccc2NC1=O	ZINC000035889788	569721786	/nfs/dbraw/zinc/72/17/86/569721786.db2.gz	WCIAQCABXJTKLA-IJFYOMKJSA-N	0	1	479.449	0.794	50	5		JCBAMN
O=C1NC(=O)C2(C(=O)N1)[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000072370075	569703652	/nfs/dbraw/zinc/70/36/52/569703652.db2.gz	BBRUKVSIOUBQRJ-OKILXGFUSA-N	0	1	454.355	0.951	50	5		JCBAMN
O=C1NC(=O)C2(C(=O)N1)[C@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000072370076	569703654	/nfs/dbraw/zinc/70/36/54/569703654.db2.gz	BBRUKVSIOUBQRJ-KBPBESRZSA-N	0	1	454.355	0.951	50	5		JCBAMN
O=C1NC(=O)C2(C(=O)N1)[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=O)N[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000072370077	569703597	/nfs/dbraw/zinc/70/35/97/569703597.db2.gz	BBRUKVSIOUBQRJ-ZIAGYGMSSA-N	0	1	454.355	0.951	50	5		JCBAMN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(c4ccccc4NC3=O)[C@H]2C1=O	ZINC000245247562	570059430	/nfs/dbraw/zinc/05/94/30/570059430.db2.gz	WCIAQCABXJTKLA-HXHYMRLSSA-N	0	1	479.449	0.794	50	5		JCBAMN
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(c4ccccc4NC3=O)[C@H]2C1=O	ZINC000245247563	570059466	/nfs/dbraw/zinc/05/94/66/570059466.db2.gz	WCIAQCABXJTKLA-ZRBVKBSGSA-N	0	1	479.449	0.794	50	5		JCBAMN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(c4ccccc4NC3=O)[C@H]2C1=O	ZINC000245325126	570064133	/nfs/dbraw/zinc/06/41/33/570064133.db2.gz	CNKARZOIRSPSBG-HXHYMRLSSA-N	0	1	479.449	0.794	50	5		JCBAMN
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(c4ccccc4NC3=O)[C@H]2C1=O	ZINC000245325128	570064065	/nfs/dbraw/zinc/06/40/65/570064065.db2.gz	CNKARZOIRSPSBG-ZRBVKBSGSA-N	0	1	479.449	0.794	50	5		JCBAMN