smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)N1CCN(Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cccnc2)O3)CC1	ZINC000041585995	520953198	/nfs/dbraw/zinc/95/31/98/520953198.db2.gz	QMBFAZKEEILVMU-UNOMPAQXSA-N	-1	0	423.469	2.986	10	30		HFEERM
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(Br)cc2)c1=O	ZINC000005683540	557668823	/nfs/dbraw/zinc/66/88/23/557668823.db2.gz	KCGVZTJPSBAQMT-ZHZULCJRSA-N	-1	0	402.277	2.707	10	30		HFEERM
N#CCCN1CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1	ZINC000015865813	568944008	/nfs/dbraw/zinc/94/40/08/568944008.db2.gz	UUYPCXJOFNVPRW-UHFFFAOYSA-N	-1	0	413.865	2.721	10	30		HFEERM
O=C([O-])c1ccccc1CN=Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	ZINC000012562097	526395689	/nfs/dbraw/zinc/39/56/89/526395689.db2.gz	ZSAHPHIEDWUTDS-XDHOZWIPSA-N	-1	0	418.431	2.524	10	30		HFEERM
CC(C)c1c(C#N)c(N)nc(SCC(=O)Nc2ccc(O)c(C(=O)[O-])c2)c1C#N	ZINC000005481955	560595643	/nfs/dbraw/zinc/59/56/43/560595643.db2.gz	FZSILFPMVPFZOC-UHFFFAOYSA-N	-1	0	411.443	2.665	10	30		HFEERM
C=CCOC(=O)N=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)[O-]	ZINC000004237024	291215257	/nfs/dbraw/zinc/21/52/57/291215257.db2.gz	IYEJEGWVCRPDFO-LNBXKKHUSA-N	-1	0	424.519	2.768	10	30		HFEERM
C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)[S-]	ZINC000254592356	525354813	/nfs/dbraw/zinc/35/48/13/525354813.db2.gz	GLAJUXBOZSWZMM-KRDPYNSESA-N	-1	0	412.498	2.739	10	30		HFEERM
COCCCC/C(=N\OCCNC(=O)/C=C\C(=O)[O-])c1ccc(C(F)(F)F)cc1	ZINC000103564228	560843357	/nfs/dbraw/zinc/84/33/57/560843357.db2.gz	IRLGOHSHDYCIAB-ZMVBZRCWSA-N	-1	0	416.396	3.000	10	30	in-vitro	HFEERM
COc1ccc([C@@]2(C)NC(=O)N(N=Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2=O)cc1	ZINC000020935166	525283460	/nfs/dbraw/zinc/28/34/60/525283460.db2.gz	LLFDUSOPUKMDST-DZZWEGAPSA-N	-1	0	418.793	2.764	10	30		HFEERM
COc1ccc(CC(=O)Nc2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1	ZINC000045967836	523908864	/nfs/dbraw/zinc/90/88/64/523908864.db2.gz	YRQDPBWDKWSQIX-UHFFFAOYSA-N	-1	0	422.485	2.610	10	30		HFEERM
COc1ccccc1/N=C1/S[C@@H](C(=O)Nc2cccc(C(=O)[O-])c2)CC(=O)N1C	ZINC000100290547	524329092	/nfs/dbraw/zinc/32/90/92/524329092.db2.gz	QAPHXOXUKZXPNO-UMIVRTMYSA-N	-1	0	413.455	2.984	10	30		HFEERM
COc1ccc([C@]2(C)NC(=O)N(N=Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2=O)cc1	ZINC000020935171	525444724	/nfs/dbraw/zinc/44/47/24/525444724.db2.gz	LLFDUSOPUKMDST-VTTDFXIBSA-N	-1	0	418.793	2.764	10	30		HFEERM