smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)NCCCc1c[nH]c(N)[nH+]1	ZINC000001890854	560185211	/nfs/dbraw/zinc/18/52/11/560185211.db2.gz	ANTVWDOUZRJATD-SRVKXCTJSA-N	0	1	367.406	-0.576	1	0	in-vitro	FBAFMN
C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccc(O)cc3)[C@H]2CO1	ZINC000003775420	204110025	/nfs/dbraw/zinc/11/00/25/204110025.db2.gz	PQVJAQIEVRZRTM-RTXFEEFZSA-N	0	1	359.338	-0.400	1	0		FBAFMN
CC(=CCNc1ncnc2[nH]cnc21)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	ZINC000004096071	560193808	/nfs/dbraw/zinc/19/38/08/560193808.db2.gz	BTXBYCHDVZGXMF-IEDJDMPFSA-N	0	1	351.363	-0.833	1	0	in-vitro	FBAFMN
NCC(=O)Nc1ccc(S(N)(=O)=O)cc1I	ZINC000013800443	220094792	/nfs/dbraw/zinc/09/47/92/220094792.db2.gz	ZDSNOVLUMAMDNK-UHFFFAOYSA-N	0	1	355.157	-0.164	1	0		FBAFMN
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)C1	ZINC000013836056	560220790	/nfs/dbraw/zinc/22/07/90/560220790.db2.gz	IWYGASZUHRTKFM-SWHYSGLUSA-N	0	1	361.402	-0.718	1	0	in-vitro	FBAFMN
Cn1c2nc3n(c2c(=O)n(C)c1=O)c(=O)cc(O)n3Cc1ccccc1	ZINC000034090826	208102666	/nfs/dbraw/zinc/10/26/66/208102666.db2.gz	AASLJWCFTWDBHI-UHFFFAOYSA-N	0	1	353.338	-0.200	1	0		FBAFMN
COC(=N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)c2ncnc(NO)c12	ZINC000034815293	208111532	/nfs/dbraw/zinc/11/15/32/208111532.db2.gz	UMYYGUZQXUGDRS-MVNCPAOLSA-N	0	1	353.335	-0.794	1	0		FBAFMN
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-]	ZINC000040753374	208268278	/nfs/dbraw/zinc/26/82/78/208268278.db2.gz	WCHONUZTYDQMBY-SAXRGWBVSA-N	0	1	365.434	-0.114	1	0		FBAFMN
NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H]1CCOC1	ZINC000043078929	205100533	/nfs/dbraw/zinc/10/05/33/205100533.db2.gz	LOVZLPNXCXBXSH-KFWWJZLASA-N	0	1	360.414	-0.750	1	0		FBAFMN
COC(=N)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)c2ncnc(NO)c12	ZINC000049019718	205168038	/nfs/dbraw/zinc/16/80/38/205168038.db2.gz	UMYYGUZQXUGDRS-FFXZEABUSA-N	0	1	353.335	-0.794	1	0		FBAFMN
C[C@@H]1[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]1(C)O)[C@@H]23	ZINC000070454097	291023754	/nfs/dbraw/zinc/02/37/54/291023754.db2.gz	KFGFNKWTWZSZML-LAKVEGIVSA-N	0	1	369.414	-0.784	1	0	biogenic,in-vitro	FBAFMN
C[C@@H]1[C@H](C)[C@@](O)(CO)C(=O)OCC2=CC[N@H+]3CC[C@@H](OC(=O)[C@@]1(C)O)[C@@H]23	ZINC000070454097	291023753	/nfs/dbraw/zinc/02/37/53/291023753.db2.gz	KFGFNKWTWZSZML-LAKVEGIVSA-N	0	1	369.414	-0.784	1	0	biogenic,in-vitro	FBAFMN
C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCNCC1)C(=O)OC(C)(C)C	ZINC000036378350	211664852	/nfs/dbraw/zinc/66/48/52/211664852.db2.gz	WOEBVTAOBQDZJV-JTQLQIEISA-N	0	1	351.407	-0.085	3	0		FBAFMN