smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC(=O)O[C@H]1C[C@@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO	ZINC000005781666	181283528	/nfs/dbraw/zinc/28/35/28/181283528.db2.gz	GRNXEUAKNOKWFO-AEJSXWLSSA-N	-1	3	316.285	-0.333	1	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2CS[C@H](CO)O2)cc1Br	ZINC000006524012	181349616	/nfs/dbraw/zinc/34/96/16/181349616.db2.gz	GMHAMEKOPZZEBD-PHDIDXHHSA-N	-1	3	309.141	-0.121	1	0		DBAFHM
NC(=O)CC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000040939421	183149634	/nfs/dbraw/zinc/14/96/34/183149634.db2.gz	HTPDFFIOTVLNBK-RYUDHWBXSA-N	-1	3	305.334	-0.383	1	0		DBAFHM
CO[C@@H]1O[C@H](COC(=O)c2ccc([O-])cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095913663	560056520	/nfs/dbraw/zinc/05/65/20/560056520.db2.gz	HOQOISZNONCBAK-YGEZULPYSA-N	-1	3	314.290	-0.997	1	0	biogenic,in-vitro	DBAFHM
NC(=O)CC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027569	571768383	/nfs/dbraw/zinc/76/83/83/571768383.db2.gz	KGNSGRRALVIRGR-MNOVXSKESA-N	-1	3	309.322	-0.903	1	0	endogenous,in-man	DBAFHM
CCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000005781618	181283629	/nfs/dbraw/zinc/28/36/29/181283629.db2.gz	HJDPVVLZVFWYGR-IVZWLZJFSA-N	-1	3	316.285	-0.333	1	0		DBAFHM
O=c1[n-]c(=O)n([C@@H]2C[C@H](CO)C[C@@H]2O)cc1Br	ZINC000040724214	183124561	/nfs/dbraw/zinc/12/45/61/183124561.db2.gz	VUXYQPXAGVWPHV-ARDNSNSESA-N	-1	3	305.128	-0.397	1	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)cc1Br	ZINC000003842733	181047975	/nfs/dbraw/zinc/04/79/75/181047975.db2.gz	JFXWLOHKRGMICX-PUZBXXCTSA-N	-1	3	317.139	-0.397	1	0		DBAFHM
O=C([O-])[C@H]1C=CCN1C(=O)[C@H]1C=CCN1C(=O)[C@H]1C=CCN1	ZINC000005566611	181257948	/nfs/dbraw/zinc/25/79/48/181257948.db2.gz	WXLLNXVAJINDCK-IJLUTSLNSA-N	-1	3	303.318	-0.867	1	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@H](CO)C2)cc1Br	ZINC000017124485	182076222	/nfs/dbraw/zinc/07/62/22/182076222.db2.gz	QHHYJBCNPLKREM-BBVRLYRLSA-N	-1	3	305.128	-0.397	1	0		DBAFHM
O=c1[n-]c(=O)n([C@@H]2C[C@H](CO)[C@@H](O)C2)cc1Br	ZINC000017124488	182076442	/nfs/dbraw/zinc/07/64/42/182076442.db2.gz	QHHYJBCNPLKREM-JKMUOGBPSA-N	-1	3	305.128	-0.397	1	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)C2)cc1Br	ZINC000005662952	181268821	/nfs/dbraw/zinc/26/88/21/181268821.db2.gz	QHHYJBCNPLKREM-ATRFCDNQSA-N	-1	3	305.128	-0.397	1	0		DBAFHM
O=c1[n-]c(=O)n([C@@H]2CS[C@H](CO)O2)cc1Br	ZINC000006524109	181349882	/nfs/dbraw/zinc/34/98/82/181349882.db2.gz	GMHAMEKOPZZEBD-NTSWFWBYSA-N	-1	3	309.141	-0.121	1	0		DBAFHM
CCCCn1nnnc1[N-]C(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000020326613	182207779	/nfs/dbraw/zinc/20/77/79/182207779.db2.gz	XCKWRHVCSFPDIU-QMMMGPOBSA-N	-1	3	302.360	-0.218	1	0		DBAFHM
O=c1[n-]c(=O)n([C@@H]2CO[C@H](CO)[C@@H](O)C2)cc1C(F)(F)F	ZINC000027438934	182473004	/nfs/dbraw/zinc/47/30/04/182473004.db2.gz	LVGLDFXDHXCWBE-APQOSEDMSA-N	-1	3	310.228	-0.761	1	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)S2)cc1C(F)(F)F	ZINC000027879019	182494588	/nfs/dbraw/zinc/49/45/88/182494588.db2.gz	RJPKHDWFWWFMNZ-DSYKOEDSSA-N	-1	3	312.269	-0.087	1	0		DBAFHM
COc1cc([O-])c2c(c1)[C@H](O)[C@H]1[C@@H](O)[C@](C)(O)[C@H](O)C[C@@H]1C2=O	ZINC000058598726	184124509	/nfs/dbraw/zinc/12/45/09/184124509.db2.gz	NDGIDBHYSCKXJM-CBDPYCFPSA-N	-1	3	324.329	-0.261	1	0		DBAFHM
CC(C)O[C@H]1O[C@@H](CO)[C@@H](O)C[C@@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000005963094	181301462	/nfs/dbraw/zinc/30/14/62/181301462.db2.gz	IZNQGBYRARYNJL-GMOBBJLQSA-N	-1	3	318.301	-0.890	1	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@@H](CO)C[C@H]2O)cc1Br	ZINC000017124472	182076574	/nfs/dbraw/zinc/07/65/74/182076574.db2.gz	VUXYQPXAGVWPHV-MHSYXAOVSA-N	-1	3	305.128	-0.397	1	0		DBAFHM
NC(=O)CC[C@@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386514	571805316	/nfs/dbraw/zinc/80/53/16/571805316.db2.gz	XJBIHCMJZGFGJM-SNVBAGLBSA-N	-1	3	309.322	-0.071	1	0	endogenous,in-vitro	DBAFHM
CCCC(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO	ZINC000005781652	181283822	/nfs/dbraw/zinc/28/38/22/181283822.db2.gz	GRNXEUAKNOKWFO-BBBLOLIVSA-N	-1	3	316.285	-0.333	1	0		DBAFHM
O=c1[n-]c(=O)n([C@@H]2C[C@@H](CO)C[C@@H]2O)cc1Br	ZINC000040724217	183124824	/nfs/dbraw/zinc/12/48/24/183124824.db2.gz	VUXYQPXAGVWPHV-NJUXHZRNSA-N	-1	3	305.128	-0.397	1	0		DBAFHM
CNCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)[O-]	ZINC000043063259	183333264	/nfs/dbraw/zinc/33/32/64/183333264.db2.gz	YEPVKXVZWITHHP-NEPJUHHUSA-N	-1	3	305.334	-0.310	1	0		DBAFHM
CC(=O)N[C@H]1[C@H](C(=O)N2CCC[C@H]2C)OC(C(=O)[O-])=C[C@@H]1N	ZINC000013778796	581098717	/nfs/dbraw/zinc/09/87/17/581098717.db2.gz	SENVOKTYIMRFIU-OAIFWDMCSA-N	-1	3	311.338	-0.803	1	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@@H](CO)C[C@@H]2O)cc1Br	ZINC000003653556	181044332	/nfs/dbraw/zinc/04/43/32/181044332.db2.gz	VUXYQPXAGVWPHV-DTLFHODZSA-N	-1	3	305.128	-0.397	1	0		DBAFHM
O=c1[n-]c(=O)n(C[C@@]2(CO)C[C@@H]2CO)cc1Br	ZINC000003653580	181044362	/nfs/dbraw/zinc/04/43/62/181044362.db2.gz	LTFXEGLYVXQJEK-LHLIQPBNSA-N	-1	3	305.128	-0.710	1	0		DBAFHM
CCCCn1nnnc1[N-]C(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000020326606	182208072	/nfs/dbraw/zinc/20/80/72/182208072.db2.gz	XCKWRHVCSFPDIU-MRVPVSSYSA-N	-1	3	302.360	-0.218	1	0		DBAFHM
COC(=O)[C@@H]([N-]S(=O)(=O)N[C@H](C(=O)OC)C(C)C)C(C)C	ZINC000038842335	183011528	/nfs/dbraw/zinc/01/15/28/183011528.db2.gz	SFKPFAMBJXUDLI-UWVGGRQHSA-N	-1	3	324.399	-0.194	1	0		DBAFHM
C/C(=C\CNc1ncnc2c1ncn2C[C@H](N)C(=O)[O-])CO	ZINC000004623685	560198701	/nfs/dbraw/zinc/19/87/01/560198701.db2.gz	LJJHXRRUVASJDX-WWQRDVDESA-N	-1	3	306.326	-0.411	1	0	in-vitro	DBAFHM
C[C@H](O)[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)OC1CCCCC1	ZINC000096902546	185390442	/nfs/dbraw/zinc/39/04/42/185390442.db2.gz	BFDJHUSQAAZUHU-PTOFAABTSA-N	-1	3	316.354	-0.470	1	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](CO)C[C@@H]2O)cc1Br	ZINC000017124475	182076412	/nfs/dbraw/zinc/07/64/12/182076412.db2.gz	VUXYQPXAGVWPHV-GEVIPFJHSA-N	-1	3	305.128	-0.397	1	0		DBAFHM
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O)c1cccc([O-])c1	ZINC000013153379	374350941	/nfs/dbraw/zinc/35/09/41/374350941.db2.gz	UBBPRYCMHMVSJU-USZNOCQGSA-N	-1	3	300.270	-0.025	1	0		DBAFHM
O=C([O-])[C@@H]1C=CCN1C(=O)[C@@H]1C=CCN1C(=O)[C@H]1C=CCN1	ZINC000017253417	190643038	/nfs/dbraw/zinc/64/30/38/190643038.db2.gz	WXLLNXVAJINDCK-WOPDTQHZSA-N	-1	3	303.318	-0.867	1	0		DBAFHM
CC(=O)n1cc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c(=O)[n-]c1=O	ZINC000004126891	181076633	/nfs/dbraw/zinc/07/66/33/181076633.db2.gz	XLYVPLHMGWNYRJ-CBZSFBHOSA-N	-1	3	315.285	-0.080	2	0		DBAFHM
CCCC(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000005781634	181283711	/nfs/dbraw/zinc/28/37/11/181283711.db2.gz	HJDPVVLZVFWYGR-LPEHRKFASA-N	-1	3	316.285	-0.333	1	0		DBAFHM
O=c1[n-]c(=O)n([C@@H]2CS[C@@H](CO)O2)cc1Br	ZINC000026577979	182447724	/nfs/dbraw/zinc/44/77/24/182447724.db2.gz	GMHAMEKOPZZEBD-WDSKDSINSA-N	-1	3	309.141	-0.121	1	0		DBAFHM
NC(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050026949	571765470	/nfs/dbraw/zinc/76/54/70/571765470.db2.gz	KGNSGRRALVIRGR-WDEREUQCSA-N	-1	3	309.322	-0.903	1	0	endogenous,in-man	DBAFHM
NC(=O)CCC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000069488290	574416318	/nfs/dbraw/zinc/41/63/18/574416318.db2.gz	TXGPECFQNNOPPB-JTQLQIEISA-N	-1	3	309.322	-0.071	1	0	endogenous,in-vitro	DBAFHM
NC(=O)CCC(NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000069488287	574416334	/nfs/dbraw/zinc/41/63/34/574416334.db2.gz	TXGPECFQNNOPPB-SNVBAGLBSA-N	-1	3	309.322	-0.071	1	0	endogenous,in-vitro	DBAFHM
CCCC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO	ZINC000005781664	181283683	/nfs/dbraw/zinc/28/36/83/181283683.db2.gz	GRNXEUAKNOKWFO-IVZWLZJFSA-N	-1	3	316.285	-0.333	1	0		DBAFHM
C[C@@H](O)[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)OC1CCCCC1	ZINC000096902547	185390376	/nfs/dbraw/zinc/39/03/76/185390376.db2.gz	BFDJHUSQAAZUHU-UBHAPETDSA-N	-1	3	316.354	-0.470	1	0		DBAFHM
CC(C)O[C@@H]1O[C@@H](CO)[C@@H](O)C[C@@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000005963099	181301663	/nfs/dbraw/zinc/30/16/63/181301663.db2.gz	IZNQGBYRARYNJL-QFOLPQNPSA-N	-1	3	318.301	-0.890	1	0		DBAFHM
NC(=O)CC[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027626	571768295	/nfs/dbraw/zinc/76/82/95/571768295.db2.gz	KGNSGRRALVIRGR-GHMZBOCLSA-N	-1	3	309.322	-0.903	1	0	endogenous,in-man	DBAFHM
O=c1[nH]c2c(c3cc4c(c([O-])c13)OCO4)C[C@H](O)[C@@H](O)[C@H]2O	ZINC000006524534	181349778	/nfs/dbraw/zinc/34/97/78/181349778.db2.gz	JIMDZZQKKBUKLO-QDWQASTRSA-N	-1	3	307.258	-0.726	1	0		DBAFHM
CC(=O)n1cc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c(=O)[n-]c1=O	ZINC000018177301	182096524	/nfs/dbraw/zinc/09/65/24/182096524.db2.gz	XLYVPLHMGWNYRJ-OEIWMXHLSA-N	-1	3	315.285	-0.080	2	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1Br	ZINC000003787122	181046094	/nfs/dbraw/zinc/04/60/94/181046094.db2.gz	PQEKZSRSHRXMOS-RRKCRQDMSA-N	-1	3	323.168	-0.344	1	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1C(F)(F)F	ZINC000003787130	181046467	/nfs/dbraw/zinc/04/64/67/181046467.db2.gz	RJPKHDWFWWFMNZ-RRKCRQDMSA-N	-1	3	312.269	-0.087	1	0		DBAFHM
CCCC(=O)O[C@@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO	ZINC000005781650	181283780	/nfs/dbraw/zinc/28/37/80/181283780.db2.gz	GRNXEUAKNOKWFO-OPRDCNLKSA-N	-1	3	316.285	-0.333	1	0		DBAFHM
NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000040439682	183067379	/nfs/dbraw/zinc/06/73/79/183067379.db2.gz	KGNSGRRALVIRGR-QWRGUYRKSA-N	-1	3	309.322	-0.903	1	0	endogenous,in-man	DBAFHM
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C1=O)c1cccc([O-])c1	ZINC000017384024	303815581	/nfs/dbraw/zinc/81/55/81/303815581.db2.gz	UBBPRYCMHMVSJU-BKUVIOGVSA-N	-1	3	300.270	-0.025	1	0		DBAFHM
CC(=O)N[C@H]1[C@H](C(=O)N2CCC[C@@H]2C)OC(C(=O)[O-])=C[C@@H]1N	ZINC000013778798	581098658	/nfs/dbraw/zinc/09/86/58/581098658.db2.gz	SENVOKTYIMRFIU-DFJQSBMWSA-N	-1	3	311.338	-0.803	1	0		DBAFHM
O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)C2)cc1Br	ZINC000005662953	181268640	/nfs/dbraw/zinc/26/86/40/181268640.db2.gz	QHHYJBCNPLKREM-GKROBHDKSA-N	-1	3	305.128	-0.397	1	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](CO)[C@@H](O)C2)cc1Br	ZINC000017124494	182076148	/nfs/dbraw/zinc/07/61/48/182076148.db2.gz	QHHYJBCNPLKREM-CHKWXVPMSA-N	-1	3	305.128	-0.397	1	0		DBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](CO)C[C@H]2O)cc1Br	ZINC000017124469	182076228	/nfs/dbraw/zinc/07/62/28/182076228.db2.gz	VUXYQPXAGVWPHV-APQOSEDMSA-N	-1	3	305.128	-0.397	1	0		DBAFHM
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@H]2C1=O)c1cccc([O-])c1	ZINC000036246767	374475828	/nfs/dbraw/zinc/47/58/28/374475828.db2.gz	UBBPRYCMHMVSJU-IWDIQUIJSA-N	-1	3	300.270	-0.025	1	0		DBAFHM
NC(=O)CC[C@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386517	574417592	/nfs/dbraw/zinc/41/75/92/574417592.db2.gz	XJBIHCMJZGFGJM-JTQLQIEISA-N	-1	3	309.322	-0.071	1	0	endogenous,in-vitro	DBAFHM