smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccnc(NCCCCCCC(=O)N[C@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)c1	ZINC000013472626	562988096	/nfs/dbraw/zinc/98/80/96/562988096.db2.gz	QXUZEPOJJWMXPE-LJQANCHMSA-N	-1	1	428.489	3.993	1	5		IHBFMM
O=C([N-]N1C(=O)CS[C@@H]1c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)[nH]n1	ZINC000084671919	563175380	/nfs/dbraw/zinc/17/53/80/563175380.db2.gz	RYNYTHPTWIAVTQ-LJQANCHMSA-N	-1	1	443.872	3.557	1	5		IHBFMM
O=C([N-]N1C(=O)CS[C@@H]1c1ccccc1[N+](=O)[O-])c1cc(-c2ccc(Cl)cc2)[nH]n1	ZINC000084690091	563176309	/nfs/dbraw/zinc/17/63/09/563176309.db2.gz	IMEIDOSSDXQVGU-LJQANCHMSA-N	-1	1	443.872	3.557	1	5		IHBFMM
O=C([N-]N1C(=O)CS[C@H]1c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)[nH]n1	ZINC000084671920	563175376	/nfs/dbraw/zinc/17/53/76/563175376.db2.gz	RYNYTHPTWIAVTQ-IBGZPJMESA-N	-1	1	443.872	3.557	1	5		IHBFMM
CCc1cc(NCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nn[n-]n2)n2nccc2n1	ZINC000013742173	563003415	/nfs/dbraw/zinc/00/34/15/563003415.db2.gz	ANIKSCLODKRPIM-UHFFFAOYSA-N	-1	1	448.490	3.751	1	5		IHBFMM
Cc1c(=O)[n-]c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc1Cc1c(F)cccc1F	ZINC000028862922	563066945	/nfs/dbraw/zinc/06/69/45/563066945.db2.gz	RVBZJHHSRPMADC-UHFFFAOYSA-N	-1	1	431.420	3.831	1	5		IHBFMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(F)c(-c3c4c(ccc3O)OCO4)c2)c1	ZINC000040423531	563102722	/nfs/dbraw/zinc/10/27/22/563102722.db2.gz	KHACXTBABNRQKV-UHFFFAOYSA-N	-1	1	432.385	3.636	1	5		IHBFMM
O=C(CSc1nc(CN2CCCc3ccccc32)cc(=O)[n-]1)c1ccc([N+](=O)[O-])cc1	ZINC000072176372	563165701	/nfs/dbraw/zinc/16/57/01/563165701.db2.gz	BEOMEWJPRKIXDO-UHFFFAOYSA-N	-1	1	436.493	3.606	1	5		IHBFMM
O=C([N-]N1C(=O)CS[C@H]1c1ccccc1[N+](=O)[O-])c1cc(-c2ccc(Cl)cc2)[nH]n1	ZINC000084690092	563176299	/nfs/dbraw/zinc/17/62/99/563176299.db2.gz	IMEIDOSSDXQVGU-IBGZPJMESA-N	-1	1	443.872	3.557	1	5		IHBFMM
COC(=O)c1ccc(Oc2ccc(C=C3SC(=O)[N-]C3=O)cc2OC)c([N+](=O)[O-])c1	ZINC000035861307	563090214	/nfs/dbraw/zinc/09/02/14/563090214.db2.gz	ULYXEPBWPBZBRQ-PXNMLYILSA-N	-1	1	430.394	3.506	1	5		IHBFMM
Cc1ccc(-c2nc3c([nH]2)c2c(cc3Br)C(C)(C)C(=O)[N-]C2=O)cc1[N+](=O)[O-]	ZINC000045287688	563128511	/nfs/dbraw/zinc/12/85/11/563128511.db2.gz	WSOKCMVNHOQAHA-UHFFFAOYSA-N	-1	1	443.257	3.757	1	5		IHBFMM
COc1c([O-])cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C[C@@H](C(C)(C)O)O4	ZINC000014586273	291369097	/nfs/dbraw/zinc/36/90/97/291369097.db2.gz	PDCFTPUXIGMZDM-SFHVURJKSA-N	-1	1	426.465	3.949	1	5	biogenic,in-vitro	IHBFMM
COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000049052554	563136988	/nfs/dbraw/zinc/13/69/88/563136988.db2.gz	NRXVYIWHDHASLD-CXUHLZMHSA-N	-1	1	445.478	3.950	1	5		IHBFMM
COc1c(I)c2oc(-c3ccccc3)cc([O-])c-2c(=O)c1[N+](=O)[O-]	ZINC000027997520	563049126	/nfs/dbraw/zinc/04/91/26/563049126.db2.gz	WBOUTSVWMRPMCK-UHFFFAOYSA-N	-1	1	439.161	3.687	1	5		IHBFMM
Cc1ccnc(NCCCCCCC(=O)N[C@@H](CC(=O)[O-])c2cccc([N+](=O)[O-])c2)c1	ZINC000013472625	562988017	/nfs/dbraw/zinc/98/80/17/562988017.db2.gz	QXUZEPOJJWMXPE-IBGZPJMESA-N	-1	1	428.489	3.993	1	5		IHBFMM
COc1c([O-])cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C[C@H](C(C)(C)O)O4	ZINC000014586272	563014631	/nfs/dbraw/zinc/01/46/31/563014631.db2.gz	PDCFTPUXIGMZDM-GOSISDBHSA-N	-1	1	426.465	3.949	1	5		IHBFMM
CCCCc1cc([O-])c([N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000028253268	563052220	/nfs/dbraw/zinc/05/22/20/563052220.db2.gz	DUHOKLQDRPENGN-UHFFFAOYSA-N	-1	1	446.467	3.700	1	5		IHBFMM
COc1c(O)cc2oc3cc([O-])c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)[C@H](O)C4	ZINC000014455725	291369023	/nfs/dbraw/zinc/36/90/23/291369023.db2.gz	YHXWPTCZEWMDBD-GOSISDBHSA-N	-1	1	426.465	3.949	1	5	biogenic,in-vitro	IHBFMM