smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNS(=O)(=O)c1cc(O)c2c(c1)cc(S(=O)(=O)NC)cc2S(=O)(=O)[O-]	ZINC000002810835	557393896	/nfs/dbraw/zinc/39/38/96/557393896.db2.gz	VFUBTBPDXZLGDH-UHFFFAOYSA-N	-1	1	410.451	-0.392	50	0		HBAAMM
O=C([O-])CNC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1	ZINC000004552283	557566365	/nfs/dbraw/zinc/56/63/65/557566365.db2.gz	OMESMPHRMKTBON-AWEZNQCLSA-N	-1	1	403.395	-0.436	50	0		HBAAMM
O=C([O-])CNC(=O)CNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1	ZINC000004552284	557566341	/nfs/dbraw/zinc/56/63/41/557566341.db2.gz	OMESMPHRMKTBON-CQSZACIVSA-N	-1	1	403.395	-0.436	50	0		HBAAMM
Cn1c2ncn(CC(=O)[N-]C(=O)c3ccc(OC(F)F)cc3)c2c(=O)n(C)c1=O	ZINC000007064725	569217205	/nfs/dbraw/zinc/21/72/05/569217205.db2.gz	QDMFAYUTTJCBIO-UHFFFAOYSA-N	-1	1	407.333	-0.008	50	0		HBAAMM
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(c2ncccn2)CC1	ZINC000009255826	132230528	/nfs/dbraw/zinc/23/05/28/132230528.db2.gz	URJAZPALEYYBAL-UHFFFAOYSA-N	-1	1	413.482	-0.014	50	0		HBAAMM
COc1cccc2c1Oc1[nH]c(=O)n(C)c(=O)c1[C@@H]2c1c([O-])[nH]c(=O)n(C)c1=O	ZINC000009448998	571259863	/nfs/dbraw/zinc/25/98/63/571259863.db2.gz	FJRVDXALBFTIRJ-VIFPVBQESA-N	-1	1	400.347	-0.539	50	0		HBAAMM
O=c1[nH]cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(=O)[nH]1	ZINC000010188268	571296321	/nfs/dbraw/zinc/29/63/21/571296321.db2.gz	CQVXPZRIFPSFNS-UHFFFAOYSA-N	-1	1	424.420	-0.545	50	0		HBAAMM
COC(=O)c1nccnc1C(=O)c1[nH][n-]c2c(O)n(-c3cccc(OC)c3)c(=O)c1-2	ZINC000012653996	569402361	/nfs/dbraw/zinc/40/23/61/569402361.db2.gz	NKIFYPGPDSVRTO-WCQYABFASA-N	-1	1	409.358	-0.028	50	0	biogenic	HBAAMM
Cn1cc(S(=O)(=O)[N-]CC2(N3CCOCC3)CCCCC2)c(=O)n(C)c1=O	ZINC000012908055	569021524	/nfs/dbraw/zinc/02/15/24/569021524.db2.gz	BEORCTXDQOEHHI-UHFFFAOYSA-N	-1	1	400.501	-0.603	50	0		HBAAMM
CCCN1C(=O)/C(=C\NNC(=O)CN2C(=O)COc3ccccc32)C(=O)[N-]C1=S	ZINC000013131721	569389555	/nfs/dbraw/zinc/38/95/55/569389555.db2.gz	SZBWYVHXTZXFAM-FLIBITNWSA-N	-1	1	417.447	-0.430	50	0		HBAAMM
COCCN1C(=O)/C(=C\NNC(=O)C(=O)Nc2ccc(C)cc2)C(=O)[N-]C1=S	ZINC000013145783	569389517	/nfs/dbraw/zinc/38/95/17/569389517.db2.gz	HSTWBIPBPCKVFQ-XFXZXTDPSA-N	-1	1	405.436	-0.672	50	0		HBAAMM
Cn1cc(S(=O)(=O)[N-]Cc2ccc(CN3CCOCC3)cc2)c(=O)n(C)c1=O	ZINC000015334906	558734064	/nfs/dbraw/zinc/73/40/64/558734064.db2.gz	JZKDGFPHQVOVRM-UHFFFAOYSA-N	-1	1	408.480	-0.605	50	0		HBAAMM
COc1cccc2c1Oc1[nH]c(=O)n(C)c(=O)c1[C@H]2c1c([O-])[nH]c(=O)n(C)c1=O	ZINC000016956665	558810132	/nfs/dbraw/zinc/81/01/32/558810132.db2.gz	FJRVDXALBFTIRJ-SECBINFHSA-N	-1	1	400.347	-0.127	50	0		HBAAMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]Cc1ccc(S(=O)(=O)N(C)C)cc1	ZINC000020033659	558324604	/nfs/dbraw/zinc/32/46/04/558324604.db2.gz	UBUYERZHYUVTRF-UHFFFAOYSA-N	-1	1	402.454	-0.900	50	0		HBAAMM
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]CCc1ccc(S(N)(=O)=O)cc1	ZINC000021883891	568758260	/nfs/dbraw/zinc/75/82/60/568758260.db2.gz	QAKPRAZGPROPEZ-UHFFFAOYSA-N	-1	1	402.454	-0.245	50	0		HBAAMM
NS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c1	ZINC000023393019	559173785	/nfs/dbraw/zinc/17/37/85/559173785.db2.gz	FPTKGZWXCNKDKD-UHFFFAOYSA-N	-1	1	413.433	-0.051	50	0		HBAAMM
Cc1ccc([C@@H](C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)N2CCOCC2)o1	ZINC000025245810	558635738	/nfs/dbraw/zinc/63/57/38/558635738.db2.gz	FKMZEAQJOWOMOI-CYBMUJFWSA-N	-1	1	412.468	-0.663	50	0		HBAAMM
Cc1ccc([C@H](C[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)N2CCOCC2)o1	ZINC000025245813	558635806	/nfs/dbraw/zinc/63/58/06/558635806.db2.gz	FKMZEAQJOWOMOI-ZDUSSCGKSA-N	-1	1	412.468	-0.663	50	0		HBAAMM
Cn1cc(S(=O)(=O)[N-]Cc2ccc(C(=O)N3CCCC3)cc2)c(=O)n(C)c1=O	ZINC000025373458	558639343	/nfs/dbraw/zinc/63/93/43/558639343.db2.gz	CRXSKXOARICCIY-UHFFFAOYSA-N	-1	1	406.464	-0.202	50	0		HBAAMM
O=c1[nH]cc(S(=O)(=O)[N-]Cc2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)[nH]1	ZINC000033327136	559059692	/nfs/dbraw/zinc/05/96/92/559059692.db2.gz	DDLPHXMRIKXAAB-UHFFFAOYSA-N	-1	1	414.465	-0.262	50	0		HBAAMM
C[C@H]1SC[C@@H](C(=O)N[C@H](CC(=O)N2CCC[C@H]2C(=O)[O-])Cc2cnc[nH]2)NC1=O	ZINC000071773462	558911249	/nfs/dbraw/zinc/91/12/49/558911249.db2.gz	KKMIYNGUHHOSMX-XWUBHJNHSA-N	-1	1	423.495	-0.477	50	0		HBAAMM
COC(=O)c1ccc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)o1	ZINC000079108178	569427867	/nfs/dbraw/zinc/42/78/67/569427867.db2.gz	NSKVDEYIUDCBOM-ZDUSSCGKSA-N	-1	1	423.447	-0.053	50	0		HBAAMM
COC(=O)c1ccc(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(=O)NCCC(N)=O)o1	ZINC000079108181	569427813	/nfs/dbraw/zinc/42/78/13/569427813.db2.gz	NSKVDEYIUDCBOM-CYBMUJFWSA-N	-1	1	423.447	-0.053	50	0		HBAAMM
CN(C)S(=O)(=O)N1CCN(Cc2c([O-])c(CN3CCOCC3)coc2=O)CC1	ZINC000101374234	560793572	/nfs/dbraw/zinc/79/35/72/560793572.db2.gz	QJYQQBDDJAVPEC-UHFFFAOYSA-N	-1	1	416.500	-0.898	50	0		HBAAMM
COCN1c2ccc([N-]S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)cc2CCC1=O	ZINC000170603679	569244037	/nfs/dbraw/zinc/24/40/37/569244037.db2.gz	AMOBUVVQVUBWRT-UHFFFAOYSA-N	-1	1	408.436	-0.232	50	0		HBAAMM
Cn1cc(S(=O)(=O)[N-]Cc2nncn2CCc2ccccc2)c(=O)n(C)c1=O	ZINC000670437245	568878338	/nfs/dbraw/zinc/87/83/38/568878338.db2.gz	WIGOLKQNFKDGSA-UHFFFAOYSA-N	-1	1	404.452	-0.603	50	0		HBAAMM