smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)([O-])O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004096928	560194299	/nfs/dbraw/zinc/19/42/99/560194299.db2.gz	DNDNWOWHUWNBCK-PIAXYHQTSA-N	-1	0	448.475	-0.624	1	30	in-vitro	IBEFRM
CSCCCCC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097555	560194759	/nfs/dbraw/zinc/19/47/59/560194759.db2.gz	MEFPHTVXBPLRLX-KHXSHCKASA-N	-1	0	435.542	-0.424	1	30	in-vitro	IBEFRM
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	562948929	/nfs/dbraw/zinc/94/89/29/562948929.db2.gz	MHIGBKBJSQVXNH-CKLJQEEZSA-N	-1	0	442.424	-0.438	1	30		IBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000008586063	562950008	/nfs/dbraw/zinc/95/00/08/562950008.db2.gz	HKVWCHCBKOJRHE-KXHVZFICSA-N	-1	0	444.440	-0.214	1	30		IBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000008586065	562950058	/nfs/dbraw/zinc/95/00/58/562950058.db2.gz	HKVWCHCBKOJRHE-GCFPGRGPSA-N	-1	0	444.440	-0.214	1	30		IBEFRM
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	556342301	/nfs/dbraw/zinc/34/23/01/556342301.db2.gz	JBIWCJUYHHGXTC-GLOXXAECSA-N	-1	0	444.440	-0.348	1	30		IBEFRM
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccccc3)C(=O)N12	ZINC000013605835	562997261	/nfs/dbraw/zinc/99/72/61/562997261.db2.gz	ZSSVHWRQXAVPBV-JYJNAYRXSA-N	-1	0	444.444	-0.528	1	30		IBEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(=O)O[C@H]1CC[C@H]2C(C(N)=O)=CN(C)C[C@H]21	ZINC000013839768	563012272	/nfs/dbraw/zinc/01/22/72/563012272.db2.gz	MGKZCXGFJNZKRZ-LYKUNHBBSA-N	-1	0	430.527	-0.101	1	30		IBEFRM
COC1=CC(=O)N(C(=O)[C@@H]2CSC([C@H](CO)NC(=O)c3csc(/C=N/[O-])n3)=N2)C1	ZINC000014417583	563014533	/nfs/dbraw/zinc/01/45/33/563014533.db2.gz	VQQNQKXWJMRPHT-ONCADZIDSA-N	-1	0	439.475	-0.545	1	30		IBEFRM
COC1=CC(=O)N(C(=O)[C@H]2CSC([C@H](CO)NC(=O)c3csc(/C=N/[O-])n3)=N2)C1	ZINC000014417585	563014517	/nfs/dbraw/zinc/01/45/17/563014517.db2.gz	VQQNQKXWJMRPHT-YNYXEJBLSA-N	-1	0	439.475	-0.545	1	30		IBEFRM
O=S(=O)([O-])O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014517398	571711896	/nfs/dbraw/zinc/71/18/96/571711896.db2.gz	DNDNWOWHUWNBCK-AFKOCNDJSA-N	-1	0	448.475	-0.624	1	30	endogenous,in-man	IBEFRM
O=S(=O)([O-])O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014517401	571711931	/nfs/dbraw/zinc/71/19/31/571711931.db2.gz	DNDNWOWHUWNBCK-TZXJMYMNSA-N	-1	0	448.475	-0.624	1	30	endogenous,in-man	IBEFRM
O=S(=O)([O-])O/N=C(\Cc1c[nH]c2ccccc12)S[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014517404	571711869	/nfs/dbraw/zinc/71/18/69/571711869.db2.gz	DNDNWOWHUWNBCK-HFCNEWLQSA-N	-1	0	448.475	-0.624	1	30	endogenous,in-man	IBEFRM
O=S(=O)([O-])O/N=C(\Cc1c[nH]c2ccccc12)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000014517407	571711841	/nfs/dbraw/zinc/71/18/41/571711841.db2.gz	DNDNWOWHUWNBCK-XQRGLRLBSA-N	-1	0	448.475	-0.624	1	30	endogenous,in-man	IBEFRM
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	556707735	/nfs/dbraw/zinc/70/77/35/556707735.db2.gz	JBIWCJUYHHGXTC-HYMHLKBWSA-N	-1	0	444.440	-0.348	1	30		IBEFRM
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	556707809	/nfs/dbraw/zinc/70/78/09/556707809.db2.gz	JBIWCJUYHHGXTC-RNEDODMBSA-N	-1	0	444.440	-0.348	1	30		IBEFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSCC#N)[C@@H]2SC1	ZINC000026568981	563033251	/nfs/dbraw/zinc/03/32/51/563033251.db2.gz	HRNAAEHNTDTJBB-SKDRFNHKSA-N	-1	0	441.520	-0.702	1	30		IBEFRM
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSCC#N)[C@H]2SC1	ZINC000026568985	563033256	/nfs/dbraw/zinc/03/32/56/563033256.db2.gz	HRNAAEHNTDTJBB-BXKDBHETSA-N	-1	0	441.520	-0.702	1	30		IBEFRM
C=CCOc1ccc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1C(=O)[O-]	ZINC000026737823	563036108	/nfs/dbraw/zinc/03/61/08/563036108.db2.gz	ZXTNUXWETZFRPB-SYZFGPMRSA-N	-1	0	435.429	-0.325	1	30		IBEFRM
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN2C(=O)CC[C@@H](NC(=O)c3ccccc3)C(=O)N12	ZINC000027079837	563039060	/nfs/dbraw/zinc/03/90/60/563039060.db2.gz	ZSSVHWRQXAVPBV-XHSDSOJGSA-N	-1	0	444.444	-0.528	1	30		IBEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)O[C@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@@H]1O	ZINC000028373190	563053870	/nfs/dbraw/zinc/05/38/70/563053870.db2.gz	XNWASJLYJDMXFC-NYDCOICWSA-N	-1	0	429.459	-0.394	1	30		IBEFRM
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)O[C@@H]1C[C@@H](O)[C@H](n2cnc3c2ncnc3N)O1	ZINC000028390781	563054358	/nfs/dbraw/zinc/05/43/58/563054358.db2.gz	OWTXEJHXTNRRHZ-FSEIGPPCSA-N	-1	0	447.499	-0.687	1	30		IBEFRM
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)O[C@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@@H]1O	ZINC000028392132	563054493	/nfs/dbraw/zinc/05/44/93/563054493.db2.gz	DIDLMOVFICFAHX-PJPCKVBYSA-N	-1	0	447.499	-0.687	1	30		IBEFRM
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)O[C@@H]1C[C@@H](O)[C@H](n2cnc3c2ncnc3N)O1	ZINC000028395528	563054547	/nfs/dbraw/zinc/05/45/47/563054547.db2.gz	ZDWROBHUHTYBLX-ZBDGHOJGSA-N	-1	0	429.459	-0.394	1	30		IBEFRM
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)O[C@@H]1CC[C@H](n2cnc3c2nnnc3N)O1	ZINC000028456338	563054805	/nfs/dbraw/zinc/05/48/05/563054805.db2.gz	IGLBULGTSAQOQJ-DJLDLDEBSA-N	-1	0	432.488	-0.263	1	30		IBEFRM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)C2CCCC2)[C@@H](O)[C@H]1O	ZINC000028865831	563067210	/nfs/dbraw/zinc/06/72/10/563067210.db2.gz	YWWJHCPXYXIYDK-UBEDBUPSSA-N	-1	0	442.454	-0.564	1	30		IBEFRM
CO/N=C(\C(=O)N[C@H]1CN2CC(c3ccncc3)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000029224079	563076920	/nfs/dbraw/zinc/07/69/20/563076920.db2.gz	JERJPMBNFKMPQU-UWSFFIOZSA-N	-1	0	443.445	-0.476	1	30		IBEFRM
CO/N=C(\C(=O)N[C@H]1CN2CC(c3ccccn3)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000029224465	563076938	/nfs/dbraw/zinc/07/69/38/563076938.db2.gz	ZDARRLMHSKNZQG-UWSFFIOZSA-N	-1	0	443.445	-0.476	1	30		IBEFRM
C=CCO/N=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)CN2C1	ZINC000029227234	563076928	/nfs/dbraw/zinc/07/69/28/563076928.db2.gz	FOYQCCLRNGLGMA-QCKWBJQBSA-N	-1	0	449.449	-0.840	1	30		IBEFRM
CO/N=C(\C(=O)N[C@H]1CN2CC(C(F)(F)F)=C(C(=O)[O-])N2C1=O)c1csc(N)n1	ZINC000029233908	563077002	/nfs/dbraw/zinc/07/70/02/563077002.db2.gz	JDCDDVNICCVWRS-VCOLYHDESA-N	-1	0	434.356	-0.466	1	30		IBEFRM
CO/N=C(\C(=O)N[C@H]1CON([C@@H](Oc2ccccc2)C(=O)[O-])C1=O)c1csc(N)n1	ZINC000029247892	563077215	/nfs/dbraw/zinc/07/72/15/563077215.db2.gz	UMTTVNINXNICOI-XNLOQEHTSA-N	-1	0	435.418	-0.176	1	30		IBEFRM
CO/N=C(\C(=O)N[C@H]1CON([C@H](Oc2ccccc2)C(=O)[O-])C1=O)c1csc(N)n1	ZINC000029247897	563077165	/nfs/dbraw/zinc/07/71/65/563077165.db2.gz	UMTTVNINXNICOI-NBIGOZGJSA-N	-1	0	435.418	-0.176	1	30		IBEFRM
CS(=O)(=O)OC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1	ZINC000029400770	563079278	/nfs/dbraw/zinc/07/92/78/563079278.db2.gz	DNPAGEPJVPKRRG-IUODEOHRSA-N	-1	0	428.444	-0.262	1	30		IBEFRM
O=S(=O)([O-])O/N=C(\Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000030160081	563083145	/nfs/dbraw/zinc/08/31/45/563083145.db2.gz	DNDNWOWHUWNBCK-NMIPTCLMSA-N	-1	0	448.475	-0.624	1	30	in-vitro	IBEFRM
O=C1c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O/C1=C/c1ccc(O)c(O)c1	ZINC000033833862	560088014	/nfs/dbraw/zinc/08/80/14/560088014.db2.gz	MEHCTOVFPFJFEW-ZCTYLCMHSA-N	-1	0	432.381	-0.107	1	30	biogenic,in-vitro	IBEFRM
C=CCCC(=O)N[C@@H]1[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@@H](CO)O[C@@H]1OCCc1ccccc1	ZINC000035091043	563089483	/nfs/dbraw/zinc/08/94/83/563089483.db2.gz	XFWLXAKQNUKUMS-SJQORLFUSA-N	-1	0	445.490	-0.037	1	30		IBEFRM
C=CCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1OCCc1ccccc1	ZINC000035091045	563089456	/nfs/dbraw/zinc/08/94/56/563089456.db2.gz	YVWVKTCHTZXTKJ-SJQORLFUSA-N	-1	0	445.490	-0.037	1	30		IBEFRM
CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)[N-]CC(F)(F)F)O1	ZINC000043664179	563121133	/nfs/dbraw/zinc/12/11/33/563121133.db2.gz	IWMWWUDHWPUZJG-ODXREFDESA-N	-1	0	443.374	-0.694	1	30		IBEFRM
CN(C)S(=O)(=O)c1cc2c(c3c1CCN(C)C3)NC(=O)/C2=N\O[C@@H](CCO)C(=O)[O-]	ZINC000058563722	563144589	/nfs/dbraw/zinc/14/45/89/563144589.db2.gz	IGULIWNFSHQFCU-ZDUSSCGKSA-N	-1	0	440.478	-0.567	1	30		IBEFRM
CN(C)S(=O)(=O)c1cc2c(c3c1CCN(C)C3)NC(=O)/C2=N\O[C@H](CCO)C(=O)[O-]	ZINC000064343444	563152681	/nfs/dbraw/zinc/15/26/81/563152681.db2.gz	IGULIWNFSHQFCU-CYBMUJFWSA-N	-1	0	440.478	-0.567	1	30		IBEFRM
Cc1ncc2c(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	563159093	/nfs/dbraw/zinc/15/90/93/563159093.db2.gz	SFQDLSJFVVABCR-YPMLNHAWSA-N	-1	0	429.429	-0.176	1	30		IBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c(N)nc(F)c4C[C@H]3C[C@@H]12	ZINC000066113186	563159079	/nfs/dbraw/zinc/15/90/79/563159079.db2.gz	UKCGNDONQAOGJW-NKUNFYDOSA-N	-1	0	448.407	-0.763	1	30		IBEFRM
Cc1ncc(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	563159177	/nfs/dbraw/zinc/15/91/77/563159177.db2.gz	WXFYDENZLJLZQQ-OTINRYPKSA-N	-1	0	429.429	-0.176	1	30		IBEFRM
COc1ncc(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-]	ZINC000066123039	563159262	/nfs/dbraw/zinc/15/92/62/563159262.db2.gz	PUSAENPGUISWKL-MDBUFAIZSA-N	-1	0	445.428	-0.476	1	30		IBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cnc(F)c4C[C@H]3C[C@@H]12	ZINC000066123041	563159272	/nfs/dbraw/zinc/15/92/72/563159272.db2.gz	HOBKNWSFBXAWKC-YYFXRHHDSA-N	-1	0	433.392	-0.345	1	30		IBEFRM
CCCC(=O)CCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070454793	291305517	/nfs/dbraw/zinc/30/55/17/291305517.db2.gz	UQSFCPSWOYYLEN-OOMJLXHVSA-N	-1	0	445.512	-0.418	1	30	biogenic,in-vitro	IBEFRM
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@]2(O)CC)CC=C(C(=O)OC)[C@H]1CC(=O)[O-]	ZINC000085507396	291304479	/nfs/dbraw/zinc/30/44/79/291304479.db2.gz	QSCSEMQTCOAQHZ-LKVXHOPGSA-N	-1	0	430.450	-0.652	1	30	biogenic,in-vitro	IBEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@](C)(O)[C@@H]2C1	ZINC000095909404	291304308	/nfs/dbraw/zinc/30/43/08/291304308.db2.gz	VRWAILOEMVSAOI-TVPVSTEESA-N	-1	0	430.494	-0.220	1	30	biogenic,in-vitro	IBEFRM
CC(C=C[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(=O)[O-]	ZINC000095911943	291305484	/nfs/dbraw/zinc/30/54/84/291305484.db2.gz	NDFUYJPVVCJYNZ-NVVPZYRWSA-N	-1	0	442.461	-0.954	1	30	biogenic,in-vitro	IBEFRM
COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cnc(N)c(C(=O)[O-])c3)NC(=O)NC1=O)C2	ZINC000096173727	563195959	/nfs/dbraw/zinc/19/59/59/563195959.db2.gz	GOXFEWXSLQJDRY-NRFANRHFSA-N	-1	0	435.396	-0.044	1	30		IBEFRM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004019696	562940789	/nfs/dbraw/zinc/94/07/89/562940789.db2.gz	HKVWCHCBKOJRHE-WESIUVDSSA-N	-1	0	444.440	-0.214	3	30	in-vitro	IBEFRM
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	562940829	/nfs/dbraw/zinc/94/08/29/562940829.db2.gz	YDUGFTMNXJLIFF-AKNGSSGZSA-N	-1	0	444.440	-0.348	3	30	in-vitro	IBEFRM