smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(=O)cc(NCC[N@@H+](CCO)CCCc2ccc([N+](=O)[O-])cc2)n(C)c1=O	ZINC000000538083	560839159	/nfs/dbraw/zinc/83/91/59/560839159.db2.gz	OEBPANQZQGQPHF-UHFFFAOYSA-N	1	1	405.455	0.331	50	5	investigational	HCBAMO
COC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCC[NH+]2CCOCC2)c1=N	ZINC000000788688	557080742	/nfs/dbraw/zinc/08/07/42/557080742.db2.gz	XFFURGYJKJCNIO-UHFFFAOYSA-N	1	1	411.462	0.946	50	5		HCBAMO
COC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CCC[NH+]2CCOCC2)c1=N	ZINC000000788689	568477990	/nfs/dbraw/zinc/47/79/90/568477990.db2.gz	IQIZZZGHKIIXBZ-UHFFFAOYSA-N	1	1	411.462	0.946	50	5		HCBAMO
CNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCC[NH+]2CCOCC2)c1=N	ZINC000000788703	568478051	/nfs/dbraw/zinc/47/80/51/568478051.db2.gz	YEVVRAVNIQOERY-UHFFFAOYSA-N	1	1	410.478	0.519	50	5		HCBAMO
CNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CCC[NH+]2CCOCC2)c1=N	ZINC000000788707	568478023	/nfs/dbraw/zinc/47/80/23/568478023.db2.gz	VSEVDHJLFURWHH-UHFFFAOYSA-N	1	1	410.478	0.519	50	5		HCBAMO
CCNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CCC[NH+]2CCOCC2)c1=N	ZINC000000788710	568478037	/nfs/dbraw/zinc/47/80/37/568478037.db2.gz	SCZQYEBPDQUYLY-UHFFFAOYSA-N	1	1	424.505	0.909	50	5		HCBAMO
COCCCn1c(=N)c(C(=O)N2CC[NH+](C)CC2)cc2c1nc1c(C)cccn1c2=O	ZINC000002508791	557353718	/nfs/dbraw/zinc/35/37/18/557353718.db2.gz	VSPBTSWEZZOJSP-UHFFFAOYSA-N	1	1	424.505	0.861	50	5		HCBAMO
CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CCC[NH+]2CCOCC2)c1=N	ZINC000002695096	557741305	/nfs/dbraw/zinc/74/13/05/557741305.db2.gz	YCDUZYPXVAZSKP-UHFFFAOYSA-N	1	1	410.478	0.601	50	5		HCBAMO
Cc1cccn2c1nc1c(cc(C(N)=S)c(=N)n1CCC[NH+]1CCOCC1)c2=O	ZINC000006816483	569137471	/nfs/dbraw/zinc/13/74/71/569137471.db2.gz	HSGJGKRYIUTTKS-UHFFFAOYSA-N	1	1	412.519	0.794	50	5		HCBAMO
Cn1c2nc(N3CC[NH+](C)CC3)n(Cc3ccc([N+](=O)[O-])cc3)c2c(=O)n(C)c1=O	ZINC000009424565	571257679	/nfs/dbraw/zinc/25/76/79/571257679.db2.gz	SAIFPXDJXFTSIG-UHFFFAOYSA-N	1	1	413.438	0.142	50	5		HCBAMO
CC[NH+]1CCN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)CC1	ZINC000016448649	569051444	/nfs/dbraw/zinc/05/14/44/569051444.db2.gz	RLOZCBBTXGRDRM-UHFFFAOYSA-N	1	1	400.457	0.534	50	5		HCBAMO
CS(=O)(=O)N(CC(=O)NCCC[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1	ZINC000020018631	568586153	/nfs/dbraw/zinc/58/61/53/568586153.db2.gz	FCEAJHDOAFJHCV-UHFFFAOYSA-N	1	1	400.457	0.199	50	5		HCBAMO
C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCCN3CCOCC3)[C@@H]2C1	ZINC000035894566	569065114	/nfs/dbraw/zinc/06/51/14/569065114.db2.gz	ZXAZORBYRXFUPW-ICSRJNTNSA-N	1	1	417.510	0.726	50	5		HCBAMO
CNS(=O)(=O)c1ccc(NC2CC[NH+](CC(=O)NC(C)C)CC2)c([N+](=O)[O-])c1	ZINC000036394040	569168409	/nfs/dbraw/zinc/16/84/09/569168409.db2.gz	WPSZQNBHLQYIGP-UHFFFAOYSA-N	1	1	413.500	0.904	50	5		HCBAMO
CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@@H]32)C1=O	ZINC000055231971	569395224	/nfs/dbraw/zinc/39/52/24/569395224.db2.gz	LKOYTYUHBYDIHR-DNVCBOLYSA-N	1	1	401.423	0.746	50	5		HCBAMO
CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)C[C@@H]32)C1=O	ZINC000055231973	569395234	/nfs/dbraw/zinc/39/52/34/569395234.db2.gz	LKOYTYUHBYDIHR-BEFAXECRSA-N	1	1	401.423	0.746	50	5		HCBAMO
CC1CCN(S(=O)(=O)c2ccc(N3CC[NH2+][C@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1	ZINC000057418841	568834422	/nfs/dbraw/zinc/83/44/22/568834422.db2.gz	DZWCDTWJJPQPBZ-AWEZNQCLSA-N	1	1	411.484	0.279	50	5		HCBAMO
CC1CCN(S(=O)(=O)c2ccc(N3CC[NH2+][C@@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1	ZINC000057418845	568834498	/nfs/dbraw/zinc/83/44/98/568834498.db2.gz	DZWCDTWJJPQPBZ-CQSZACIVSA-N	1	1	411.484	0.279	50	5		HCBAMO
Nc1nc(NCCOCCO)nc(N2CC[NH+](Cc3ccccc3)CC2)c1[N+](=O)[O-]	ZINC000057439922	568836889	/nfs/dbraw/zinc/83/68/89/568836889.db2.gz	HZAAQOQBZPNBRS-UHFFFAOYSA-N	1	1	417.470	0.710	50	5		HCBAMO
CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1	ZINC000057439951	568836863	/nfs/dbraw/zinc/83/68/63/568836863.db2.gz	CJLHRWBZODUCSQ-HNNXBMFYSA-N	1	1	401.423	0.698	50	5		HCBAMO
C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]2C1	ZINC000104920762	560856826	/nfs/dbraw/zinc/85/68/26/560856826.db2.gz	ZXAZORBYRXFUPW-QUCCMNQESA-N	1	1	417.510	0.726	50	5		HCBAMO
[NH3+]CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000170615015	569247275	/nfs/dbraw/zinc/24/72/75/569247275.db2.gz	GAFOLVHRGMBTKL-UHFFFAOYSA-N	1	1	400.438	0.633	50	5		HCBAMO
CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	ZINC000245309376	571223830	/nfs/dbraw/zinc/22/38/30/571223830.db2.gz	CJLHRWBZODUCSQ-OAHLLOKOSA-N	1	1	401.423	0.698	50	5		HCBAMO
C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCCN3CCOCC3)[C@H]2C1	ZINC000248099608	559263240	/nfs/dbraw/zinc/26/32/40/559263240.db2.gz	ZXAZORBYRXFUPW-AZUAARDMSA-N	1	1	417.510	0.726	50	5		HCBAMO
C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCCN3CCOCC3)[C@H]2C1	ZINC000248099613	559263248	/nfs/dbraw/zinc/26/32/48/559263248.db2.gz	ZXAZORBYRXFUPW-UYAOXDASSA-N	1	1	417.510	0.726	50	5		HCBAMO
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)CC[C@H]32)C1=O	ZINC000524732147	569212603	/nfs/dbraw/zinc/21/26/03/569212603.db2.gz	ZHMCJBXKNYESJS-HNNXBMFYSA-N	1	1	401.423	0.698	50	5		HCBAMO
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](C)CC[C@@H]32)C1=O	ZINC000524732148	569212611	/nfs/dbraw/zinc/21/26/11/569212611.db2.gz	ZHMCJBXKNYESJS-OAHLLOKOSA-N	1	1	401.423	0.698	50	5		HCBAMO