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([O-])C1CCN(Cc2nnn(-c3ccc(Br)cc3)c2-c2ccncc2)CC1	ZINC000057344989	527565035	/nfs/dbraw/zinc/56/50/35/527565035.db2.gz	NBSKZAMULYVYIL-UHFFFAOYSA-N	-1	1	442.317	3.388	10	0		IGAEMM
CCOC(=O)c1oc2ccc(S(=O)(=O)[N-]c3cc4[nH]c(=O)[nH]c4cc3C)cc2c1C	ZINC000021042497	521608285	/nfs/dbraw/zinc/60/82/85/521608285.db2.gz	XFTONDFUZCLAKL-UHFFFAOYSA-N	-1	1	429.454	3.197	10	0		IGAEMM
O=C(c1ccc(S(=O)(=O)[N-]Cc2cccnc2)o1)N1CCC(Cc2ccccc2)CC1	ZINC000035597410	526710567	/nfs/dbraw/zinc/71/05/67/526710567.db2.gz	HTLSDTBWQMTFCN-UHFFFAOYSA-N	-1	1	439.537	3.248	10	0		IGAEMM
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1[O-])C(=O)O[C@@H](C)C2	ZINC000002037536	571682472	/nfs/dbraw/zinc/68/24/72/571682472.db2.gz	BPZZWRPHVVDAPT-SJCJKPOMSA-N	-1	1	431.872	3.051	10	0	endogenous,in-man	IGAEMM
O=C([O-])[C@@H]1CCCN(Cc2nnn(-c3cccc(Br)c3)c2-c2ccncc2)C1	ZINC000057344963	526272738	/nfs/dbraw/zinc/27/27/38/526272738.db2.gz	VDSAPBFGOCQFPA-OAHLLOKOSA-N	-1	1	442.317	3.388	10	0		IGAEMM
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)[O-])C(=O)Nc1ccccc1	ZINC000003785891	562937909	/nfs/dbraw/zinc/93/79/09/562937909.db2.gz	DLCYKLDSIUJNLE-COPCDDAFSA-N	-1	1	439.556	3.220	10	0	in-vivo	IGAEMM
CCN(CC)c1ncc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(Br)cc1	ZINC000035479708	520930697	/nfs/dbraw/zinc/93/06/97/520930697.db2.gz	UPXKWTIDILWZIA-UHFFFAOYSA-N	-1	1	428.308	3.189	10	0		IGAEMM
C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(O)=CC(=O)OCCC(=O)[O-]	ZINC000253496004	557119698	/nfs/dbraw/zinc/11/96/98/557119698.db2.gz	YROMDMSNNUQLRC-ZEVVMALFSA-N	-1	1	446.540	3.082	10	0		IGAEMM
CCN(CC)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCc3ccccc3Cl)c(=O)c2c1	ZINC000004654443	556855363	/nfs/dbraw/zinc/85/53/63/556855363.db2.gz	IIVQHEPFEBPBHN-UHFFFAOYSA-N	-1	1	447.944	3.142	10	0		IGAEMM
CC(C)NC(=O)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)C1	ZINC000021706544	519715924	/nfs/dbraw/zinc/71/59/24/519715924.db2.gz	HSTVHMLKYGMHKI-KRWDZBQOSA-N	-1	1	447.532	3.003	10	0		IGAEMM
O=C(NC1CC1)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000021713102	527490680	/nfs/dbraw/zinc/49/06/80/527490680.db2.gz	HQUREEHERUYRDL-IBGZPJMESA-N	-1	1	447.944	3.024	10	0		IGAEMM
CCS(=O)(=O)[N-]c1ccccc1-c1nc(CNC(=O)Cc2ccccc2OC)c(C)o1	ZINC000012054424	557525665	/nfs/dbraw/zinc/52/56/65/557525665.db2.gz	SBGGYTNUOFUWLF-UHFFFAOYSA-N	-1	1	443.525	3.279	10	0		IGAEMM
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(O)=CC(=O)OCCC(=O)[O-]	ZINC000253496001	557119710	/nfs/dbraw/zinc/11/97/10/557119710.db2.gz	YROMDMSNNUQLRC-BNUPGROHSA-N	-1	1	446.540	3.082	10	0		IGAEMM
O=C([O-])[C@H]1CCCN(Cc2nnn(-c3ccc(Br)cc3)c2-c2ccncc2)C1	ZINC000057345000	526322130	/nfs/dbraw/zinc/32/21/30/526322130.db2.gz	ZGAILMKBEGZDQU-HNNXBMFYSA-N	-1	1	442.317	3.388	10	0		IGAEMM
O=C1N[C@H](c2cccc(OC(F)F)c2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000035023538	526796560	/nfs/dbraw/zinc/79/65/60/526796560.db2.gz	ZKTGERPWMAOMEN-PMUMKWKESA-N	-1	1	430.329	3.392	10	0		IGAEMM
CC(C)NC(=O)[C@@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)C1	ZINC000021706541	519714604	/nfs/dbraw/zinc/71/46/04/519714604.db2.gz	HSTVHMLKYGMHKI-QGZVFWFLSA-N	-1	1	447.532	3.003	10	0		IGAEMM
CCOC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)[N-]C)o1)C[C@H](CC)CC2	ZINC000095453148	569368145	/nfs/dbraw/zinc/36/81/45/569368145.db2.gz	GXIKBXLDHIUBFH-LLVKDONJSA-N	-1	1	440.543	3.193	10	0		IGAEMM
O=C(CN1CCOCC1)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1	ZINC000020459068	526790353	/nfs/dbraw/zinc/79/03/53/526790353.db2.gz	GQOZGCZKIYLYND-UHFFFAOYSA-N	-1	1	444.340	3.065	10	0		IGAEMM
O=C(NC1CC1)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000021713099	527491865	/nfs/dbraw/zinc/49/18/65/527491865.db2.gz	HQUREEHERUYRDL-LJQANCHMSA-N	-1	1	447.944	3.024	10	0		IGAEMM
O=C([O-])CCCc1cc(I)c(O)c(I)c1	ZINC000013529969	562991919	/nfs/dbraw/zinc/99/19/19/562991919.db2.gz	QCXDQEWVYZJYED-UHFFFAOYSA-N	-1	1	431.995	3.009	10	0		IGAEMM
O=C([O-])C1CCN(Cc2nnn(-c3cccc(Br)c3)c2-c2ccncc2)CC1	ZINC000057344953	527565051	/nfs/dbraw/zinc/56/50/51/527565051.db2.gz	PNSXWASDQUGWGN-UHFFFAOYSA-N	-1	1	442.317	3.388	10	0		IGAEMM
O=C([O-])c1cc(NC(=O)c2cccs2)cnc1N1CCC(CCN2CCOCC2)CC1	ZINC000064978871	569078019	/nfs/dbraw/zinc/07/80/19/569078019.db2.gz	GHQNCOQUDCQNPY-UHFFFAOYSA-N	-1	1	444.557	3.032	10	0		IGAEMM
C[C@@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(O)=CC(=O)OCCC(=O)[O-]	ZINC000253537636	557119947	/nfs/dbraw/zinc/11/99/47/557119947.db2.gz	YROMDMSNNUQLRC-ICBGRCSXSA-N	-1	1	446.540	3.082	10	0		IGAEMM
CCOC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)[N-]C)o1)C[C@@H](CC)CC2	ZINC000095453149	569368012	/nfs/dbraw/zinc/36/80/12/569368012.db2.gz	GXIKBXLDHIUBFH-NSHDSACASA-N	-1	1	440.543	3.193	10	0		IGAEMM
O=C([O-])c1ccc(N2CCC[C@@H](C[NH+]3CCCC3)C2)c([N-]S(=O)(=O)c2ccccc2)c1	ZINC000033254096	569584696	/nfs/dbraw/zinc/58/46/96/569584696.db2.gz	PRMFPTRCSWSXTA-SFHVURJKSA-N	-1	1	443.569	3.498	10	0		IGAEMM
O=C([O-])[C@@H]1CCCN(Cc2nnn(-c3ccc(Br)cc3)c2-c2ccncc2)C1	ZINC000057345003	526272921	/nfs/dbraw/zinc/27/29/21/526272921.db2.gz	ZGAILMKBEGZDQU-OAHLLOKOSA-N	-1	1	442.317	3.388	10	0		IGAEMM
O=C([O-])[C@H]1CCCN(Cc2nnn(-c3cccc(Br)c3)c2-c2ccncc2)C1	ZINC000057344958	526322884	/nfs/dbraw/zinc/32/28/84/526322884.db2.gz	VDSAPBFGOCQFPA-HNNXBMFYSA-N	-1	1	442.317	3.388	10	0		IGAEMM
C[C@@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(O)=CC(=O)OCCC(=O)[O-]	ZINC000253537637	557120052	/nfs/dbraw/zinc/12/00/52/557120052.db2.gz	YROMDMSNNUQLRC-XPCBTTCISA-N	-1	1	446.540	3.082	10	0		IGAEMM
CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1[O-])C(=O)O[C@H](C)C2	ZINC000014616102	556430089	/nfs/dbraw/zinc/43/00/89/556430089.db2.gz	BPZZWRPHVVDAPT-SJKOYZFVSA-N	-1	1	431.872	3.051	10	0	endogenous,in-man	IGAEMM
O=C([O-])c1ccc(N2CCC[C@H](C[NH+]3CCCC3)C2)c([N-]S(=O)(=O)c2ccccc2)c1	ZINC000033254097	569584656	/nfs/dbraw/zinc/58/46/56/569584656.db2.gz	PRMFPTRCSWSXTA-GOSISDBHSA-N	-1	1	443.569	3.498	10	0		IGAEMM