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(NCC[NH+]1CCCCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036255068	526308087	/nfs/dbraw/zinc/30/80/87/526308087.db2.gz	ONSWUHWTLZEEDG-QHCPKHFHSA-N	2	2	471.602	2.514	50	5		JFBALP
Nc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc(N2CC[NH+](Cc3ccccc3)CC2)c1[N+](=O)[O-]	ZINC000020358346	527556384	/nfs/dbraw/zinc/55/63/84/527556384.db2.gz	VSEASPGQAYOQOO-UHFFFAOYSA-N	2	2	488.596	2.611	50	5		JFBALP
C[NH+]1CCN(S(=O)(=O)c2ccc(NC[C@H](c3ccco3)[NH+]3CCCCC3)c([N+](=O)[O-])c2)CC1	ZINC000009461976	555230376	/nfs/dbraw/zinc/23/03/76/555230376.db2.gz	BESSQTYYLJPBFJ-OAQYLSRUSA-N	2	2	477.587	2.763	50	5		JFBALP
C[NH+](C)C1(CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])CCCCCC1	ZINC000035286667	569679453	/nfs/dbraw/zinc/67/94/53/569679453.db2.gz	QXZJHYLSJWZPSK-UHFFFAOYSA-N	2	2	453.609	2.597	50	5		JFBALP
C[NH+]1CCN(S(=O)(=O)c2ccc(NC[C@@H](c3ccco3)[NH+]3CCCCC3)c([N+](=O)[O-])c2)CC1	ZINC000009461972	555230399	/nfs/dbraw/zinc/23/03/99/555230399.db2.gz	BESSQTYYLJPBFJ-NRFANRHFSA-N	2	2	477.587	2.763	50	5		JFBALP
C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC(c3[nH]c4ccccc4[nH+]3)CC2)c([N+](=O)[O-])c1	ZINC000014307434	555794034	/nfs/dbraw/zinc/79/40/34/555794034.db2.gz	XBNBJIYQLJFAPJ-UHFFFAOYSA-N	2	2	472.571	2.695	50	5		JFBALP
C[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000096931179	569743826	/nfs/dbraw/zinc/74/38/26/569743826.db2.gz	FMIGKOCEMCLWSC-OAQYLSRUSA-N	2	2	488.592	2.998	50	5		JFBALP
Cc1[nH+]ccn1Cc1cccc(CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])c1	ZINC000036396100	569774964	/nfs/dbraw/zinc/77/49/64/569774964.db2.gz	GSKDUNVJQBPOFH-UHFFFAOYSA-N	2	2	484.582	2.696	50	5		JFBALP
CC[C@@H](c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)n1CC[NH+]1CCOCC1)[NH+](C)C	ZINC000023867049	556095453	/nfs/dbraw/zinc/09/54/53/556095453.db2.gz	DOCZZVDZINQWIU-IBGZPJMESA-N	2	2	491.618	2.570	50	5		JFBALP
CC[C@H](c1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)n1CC[NH+]1CCOCC1)[NH+](C)C	ZINC000023867046	556095588	/nfs/dbraw/zinc/09/55/88/556095588.db2.gz	DOCZZVDZINQWIU-LJQANCHMSA-N	2	2	491.618	2.570	50	5		JFBALP
C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1	ZINC000096931178	569743850	/nfs/dbraw/zinc/74/38/50/569743850.db2.gz	FMIGKOCEMCLWSC-NRFANRHFSA-N	2	2	488.592	2.998	50	5		JFBALP
Cc1nc(N2CC[NH+](C[C@@H](O)COCC(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1	ZINC000036340237	569763843	/nfs/dbraw/zinc/76/38/43/569763843.db2.gz	DKMGPIOLGRWIEH-JOCHJYFZSA-N	2	2	457.575	2.748	50	5		JFBALP
O=C(NCC[NH+]1CCCCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036255070	526307989	/nfs/dbraw/zinc/30/79/89/526307989.db2.gz	ONSWUHWTLZEEDG-HSZRJFAPSA-N	2	2	471.602	2.514	50	5		JFBALP
O=[N+]([O-])c1ccc(C[NH+]2CCOCCOCC[N@@H+](Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000059825902	563209306	/nfs/dbraw/zinc/20/93/06/563209306.db2.gz	UKMHVECLTZDSBD-UHFFFAOYSA-N	2	2	488.541	2.871	50	5	in-vitro	JFBALP
O=[N+]([O-])c1ccc(C[NH+]2CCOCCOCC[N@H+](Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000059825902	563209307	/nfs/dbraw/zinc/20/93/07/563209307.db2.gz	UKMHVECLTZDSBD-UHFFFAOYSA-N	2	2	488.541	2.871	50	5	in-vitro	JFBALP
Cc1nc(N2CC[NH+](C[C@H](O)COCC(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1	ZINC000036340236	569763682	/nfs/dbraw/zinc/76/36/82/569763682.db2.gz	DKMGPIOLGRWIEH-QFIPXVFZSA-N	2	2	457.575	2.748	50	5		JFBALP
O=C(c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1)N1CCN(c2cccc[nH+]2)CC1	ZINC000020941130	195255531	/nfs/dbraw/zinc/25/55/31/195255531.db2.gz	NEVCEASORWLVBR-UHFFFAOYSA-N	2	2	461.526	2.605	50	5		JFBALP