smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1c2cccc(O)c2C(=O)C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000008034263	562948930	/nfs/dbraw/zinc/94/89/30/562948930.db2.gz	MHIGBKBJSQVXNH-CKLJQEEZSA-N	0	2	442.424	-0.438	1	30		IBEFLN
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@H]3[C@H](O)[C@@H]21	ZINC000011592656	556342308	/nfs/dbraw/zinc/34/23/08/556342308.db2.gz	JBIWCJUYHHGXTC-GLOXXAECSA-N	0	2	444.440	-0.348	1	30		IBEFLN
COC1=CC(=O)N(C(=O)[C@@H]2CSC([C@H](CO)NC(=O)c3csc(/C=N/O)n3)=N2)C1	ZINC000014417583	563014535	/nfs/dbraw/zinc/01/45/35/563014535.db2.gz	VQQNQKXWJMRPHT-ONCADZIDSA-N	0	2	439.475	-0.545	1	30		IBEFLN
COC1=CC(=O)N(C(=O)[C@H]2CSC([C@H](CO)NC(=O)c3csc(/C=N/O)n3)=N2)C1	ZINC000014417585	563014519	/nfs/dbraw/zinc/01/45/19/563014519.db2.gz	VQQNQKXWJMRPHT-YNYXEJBLSA-N	0	2	439.475	-0.545	1	30		IBEFLN
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@H]3[C@H](O)[C@H]21	ZINC000019203888	556707743	/nfs/dbraw/zinc/70/77/43/556707743.db2.gz	JBIWCJUYHHGXTC-HYMHLKBWSA-N	0	2	444.440	-0.348	1	30		IBEFLN
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@H]3[C@H](O)[C@@H]21	ZINC000019203897	556707813	/nfs/dbraw/zinc/70/78/13/556707813.db2.gz	JBIWCJUYHHGXTC-RNEDODMBSA-N	0	2	444.440	-0.348	1	30		IBEFLN
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)O[C@@H]1C[C@@H](O)[C@H](n2cnc3c2ncnc3N)O1	ZINC000028390781	563054359	/nfs/dbraw/zinc/05/43/59/563054359.db2.gz	OWTXEJHXTNRRHZ-FSEIGPPCSA-N	0	2	447.499	-0.687	1	30		IBEFLN
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)O[C@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@@H]1O	ZINC000028392132	563054495	/nfs/dbraw/zinc/05/44/95/563054495.db2.gz	DIDLMOVFICFAHX-PJPCKVBYSA-N	0	2	447.499	-0.687	1	30		IBEFLN
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)O[C@@H]1CC[C@H](n2cnc3c2nnnc3N)O1	ZINC000028456338	563054807	/nfs/dbraw/zinc/05/48/07/563054807.db2.gz	IGLBULGTSAQOQJ-DJLDLDEBSA-N	0	2	432.488	-0.263	1	30		IBEFLN
CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)NCC(F)(F)F)O1	ZINC000043664179	563121135	/nfs/dbraw/zinc/12/11/35/563121135.db2.gz	IWMWWUDHWPUZJG-ODXREFDESA-N	0	2	443.374	-0.694	1	30		IBEFLN
CN(C)S(=O)(=O)c1cc2c(c3c1CC[N@@H+](C)C3)NC(=O)/C2=N\O[C@@H](CCO)C(=O)[O-]	ZINC000058563722	563144591	/nfs/dbraw/zinc/14/45/91/563144591.db2.gz	IGULIWNFSHQFCU-ZDUSSCGKSA-N	0	2	440.478	-0.567	1	30		IBEFLN
CN(C)S(=O)(=O)c1cc2c(c3c1CC[N@H+](C)C3)NC(=O)/C2=N\O[C@@H](CCO)C(=O)[O-]	ZINC000058563722	563144590	/nfs/dbraw/zinc/14/45/90/563144590.db2.gz	IGULIWNFSHQFCU-ZDUSSCGKSA-N	0	2	440.478	-0.567	1	30		IBEFLN
CN(C)S(=O)(=O)c1cc2c(c3c1CC[N@@H+](C)C3)NC(=O)/C2=N\O[C@H](CCO)C(=O)[O-]	ZINC000064343444	563152686	/nfs/dbraw/zinc/15/26/86/563152686.db2.gz	IGULIWNFSHQFCU-CYBMUJFWSA-N	0	2	440.478	-0.567	1	30		IBEFLN
CN(C)S(=O)(=O)c1cc2c(c3c1CC[N@H+](C)C3)NC(=O)/C2=N\O[C@H](CCO)C(=O)[O-]	ZINC000064343444	563152685	/nfs/dbraw/zinc/15/26/85/563152685.db2.gz	IGULIWNFSHQFCU-CYBMUJFWSA-N	0	2	440.478	-0.567	1	30		IBEFLN
Cc1[nH+]cc2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000066113180	563159094	/nfs/dbraw/zinc/15/90/94/563159094.db2.gz	SFQDLSJFVVABCR-YPMLNHAWSA-N	0	2	429.429	-0.176	1	30		IBEFLN
Cc1[nH+]cc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000066113509	563159178	/nfs/dbraw/zinc/15/91/78/563159178.db2.gz	WXFYDENZLJLZQQ-OTINRYPKSA-N	0	2	429.429	-0.176	1	30		IBEFLN
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000004019706	562940832	/nfs/dbraw/zinc/94/08/32/562940832.db2.gz	YDUGFTMNXJLIFF-AKNGSSGZSA-N	0	2	444.440	-0.348	3	30	in-vitro	IBEFLN