smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)NC1N=NC(=S)S1	ZINC000014948711	561745012	/nfs/dbraw/zinc/74/50/12/561745012.db2.gz	LBXQNROQWCXYOR-JSGCOSHPSA-N	-1	3	536.617	1.768	1	5		KDBFHM
O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCN(CCc5ccccc5)CC4)c3)cc21	ZINC000026248722	561773698	/nfs/dbraw/zinc/77/36/98/561773698.db2.gz	RIJIYYKFIMDTMK-UHFFFAOYSA-N	-1	3	532.557	1.834	1	5		KDBFHM
N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCNC(=O)c1c2ccccc2nc2ccccc21)C(=O)[O-]	ZINC000026826397	561821951	/nfs/dbraw/zinc/82/19/51/561821951.db2.gz	BJDQPVNRFANWFT-LKZKAFSPSA-N	-1	3	722.807	1.592	1	5		KDBFHM
N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=O)c1c2ccccc2nc2ccccc21)C(=O)[O-]	ZINC000026826397	561821948	/nfs/dbraw/zinc/82/19/48/561821948.db2.gz	BJDQPVNRFANWFT-LKZKAFSPSA-N	-1	3	722.807	1.592	1	5		KDBFHM
N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCNC(=O)c1c2ccccc2nc2ccccc21)C(=O)[O-]	ZINC000026826397	561821946	/nfs/dbraw/zinc/82/19/46/561821946.db2.gz	BJDQPVNRFANWFT-LKZKAFSPSA-N	-1	3	722.807	1.592	1	5		KDBFHM
COc1c([O-])cc2cc1Oc1ccc(cc1[N+](=O)[O-])[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)OC(C)(C)C	ZINC000026945864	561828433	/nfs/dbraw/zinc/82/84/33/561828433.db2.gz	NSZNXDGNMIIXLT-FDUHJNRSSA-N	-1	3	689.675	1.901	1	5		KDBFHM
COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@@H](NC(C)=O)C(=O)[O-]	ZINC000028353663	561916030	/nfs/dbraw/zinc/91/60/30/561916030.db2.gz	XFQXHVUZGVJWDV-ZVWKHFFDSA-N	-1	3	734.763	1.990	1	5		KDBFHM
COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC(C)=O)C(=O)[O-]	ZINC000028353670	561916100	/nfs/dbraw/zinc/91/61/00/561916100.db2.gz	XFQXHVUZGVJWDV-OWNMZICASA-N	-1	3	734.763	1.990	1	5		KDBFHM
COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1[O-]	ZINC000028476366	561928183	/nfs/dbraw/zinc/92/81/83/561928183.db2.gz	LOBDGQWVLYZHTM-TVZIFOOBSA-N	-1	3	559.528	1.718	1	5		KDBFHM
COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H](O)C(=O)[O-]	ZINC000028525673	561931506	/nfs/dbraw/zinc/93/15/06/561931506.db2.gz	OENDLXROXUPTAH-HTGNBFMQSA-N	-1	3	693.710	1.846	1	5		KDBFHM
COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)C(=O)[O-]	ZINC000028525674	561931569	/nfs/dbraw/zinc/93/15/69/561931569.db2.gz	OENDLXROXUPTAH-OPODUDQJSA-N	-1	3	693.710	1.846	1	5		KDBFHM
COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1[O-]	ZINC000028712810	561953483	/nfs/dbraw/zinc/95/34/83/561953483.db2.gz	FOQCPXQLOJKIGL-QKDODKLFSA-N	-1	3	717.740	1.719	1	5		KDBFHM
COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1[O-]	ZINC000028712810	561953482	/nfs/dbraw/zinc/95/34/82/561953482.db2.gz	FOQCPXQLOJKIGL-QKDODKLFSA-N	-1	3	717.740	1.719	1	5		KDBFHM
CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc(N)cc3c3c4c(c5c6cc(N)ccc6n2c5c31)C(=O)[N-]C4=O	ZINC000028762676	561958470	/nfs/dbraw/zinc/95/84/70/561958470.db2.gz	PMRUSLCOULVFHK-SFSUPHRBSA-N	-1	3	513.510	1.771	1	5		KDBFHM
CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc(CO)cc3c3c4c(c5c6cc(CO)ccc6n2c5c31)C(=O)[N-]C4=O	ZINC000028762959	561958608	/nfs/dbraw/zinc/95/86/08/561958608.db2.gz	BYTLRXMKZJMNBR-BATDLHLMSA-N	-1	3	543.532	1.591	1	5		KDBFHM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000029128040	562000476	/nfs/dbraw/zinc/00/04/76/562000476.db2.gz	XHCIZDBWRJWKQO-WZFFGLSISA-N	-1	3	701.734	1.394	1	5		KDBFHM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000029128087	562000520	/nfs/dbraw/zinc/00/05/20/562000520.db2.gz	DAKDUNUBQFPUMP-WZFFGLSISA-N	-1	3	656.737	1.486	1	5		KDBFHM
COC(=O)c1ccc(CN(CCc2c(N)nc(N)[n-]c2=O)c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000029243443	562010316	/nfs/dbraw/zinc/01/03/16/562010316.db2.gz	DYLOYGGVYPVYDK-UHFFFAOYSA-N	-1	3	501.431	1.926	1	5		KDBFHM
CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)[N-]C4=O)O[C@@H]1CO	ZINC000058563475	562699308	/nfs/dbraw/zinc/69/93/08/562699308.db2.gz	JNMXCWUKDUQJFF-HHJYCPGKSA-N	-1	3	501.495	1.939	1	5		KDBFHM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1[O-])C(C)C)C(=O)NC(C)(C)Cc1ccc([N+](=O)[O-])cc1	ZINC000073224791	562736723	/nfs/dbraw/zinc/73/67/23/562736723.db2.gz	KROLGZRAUFDIAY-GNKBHMEESA-N	-1	3	628.727	1.872	1	5		KDBFHM
O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(C(=O)N2CCOCC2)cc([N+](=O)[O-])c1	ZINC000084654217	562747224	/nfs/dbraw/zinc/74/72/24/562747224.db2.gz	LQMLVKMAOJIOCB-DQEYMECFSA-N	-1	3	600.592	1.588	1	5		KDBFHM
O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(C(=O)N2CCOCC2)cc([N+](=O)[O-])c1	ZINC000084654217	562747223	/nfs/dbraw/zinc/74/72/23/562747223.db2.gz	LQMLVKMAOJIOCB-DQEYMECFSA-N	-1	3	600.592	1.588	1	5		KDBFHM
C[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc([N+](=O)[O-])c1	ZINC000084654817	562747343	/nfs/dbraw/zinc/74/73/43/562747343.db2.gz	MQQNSUFBVULNLA-HDBFHEOPSA-N	-1	3	600.592	1.934	1	5		KDBFHM
C[C@H]1COCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc([N+](=O)[O-])c1	ZINC000084654817	562747342	/nfs/dbraw/zinc/74/73/42/562747342.db2.gz	MQQNSUFBVULNLA-HDBFHEOPSA-N	-1	3	600.592	1.934	1	5		KDBFHM
COc1cc2cc3cc(C)oc(=O)c3c([O-])c2c(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](O)[C@H](C)[C@@H](C)[C@@H]3C)O[C@@H]2CO)c1	ZINC000085644868	560067233	/nfs/dbraw/zinc/06/72/33/560067233.db2.gz	PWUATNXFMYQBSD-ZPGNXHMYSA-N	-1	3	590.622	1.797	1	5	biogenic,in-vitro	KDBFHM
C[C@](CCc1ccc(-c2ccc(OCC(=O)N3CCC(O)CC3)cc2)cc1)(C(=O)N[O-])S(C)(=O)=O	ZINC000214102212	562877273	/nfs/dbraw/zinc/87/72/73/562877273.db2.gz	RHULHURCIGPDKX-VWLOTQADSA-N	-1	3	504.605	1.957	1	5		KDBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3oc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000253635754	562882260	/nfs/dbraw/zinc/88/22/60/562882260.db2.gz	SPKROYJAIVPNTB-BEIMWIKVSA-N	-1	3	506.442	1.689	1	5		KDBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3oc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000253635757	562882273	/nfs/dbraw/zinc/88/22/73/562882273.db2.gz	SPKROYJAIVPNTB-CYSBQIDSSA-N	-1	3	506.442	1.689	1	5		KDBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3oc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000253635759	562882268	/nfs/dbraw/zinc/88/22/68/562882268.db2.gz	SPKROYJAIVPNTB-MDDIMZPSSA-N	-1	3	506.442	1.689	1	5		KDBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3oc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000253635761	562882279	/nfs/dbraw/zinc/88/22/79/562882279.db2.gz	SPKROYJAIVPNTB-REQOVKBJSA-N	-1	3	506.442	1.689	1	5		KDBFHM
O=C1[N-]C(=O)c2c1c1c3cc(F)ccc3oc1c1c2c2cc(F)ccc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000253635812	562882281	/nfs/dbraw/zinc/88/22/81/562882281.db2.gz	UBRWPUYOMFXBOP-BEIMWIKVSA-N	-1	3	524.432	1.828	1	5		KDBFHM