smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)OC[C@@H]1O[C@H](n2ncc(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000001694304	210366027	/nfs/dbraw/zinc/36/60/27/210366027.db2.gz	QQOBRRFOVWGIMD-RYDUCSDGSA-N	-1	0	371.302	-1.745	10	0		FAAERM
CN1C(=O)[C@@H](O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1c1cccnc1	ZINC000002509773	483194026	/nfs/dbraw/zinc/19/40/26/483194026.db2.gz	WALNNKZUGHYSCT-STVWHYINSA-N	-1	0	368.342	-1.738	10	0		FAAERM
CN1C(=O)[C@H](O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]1c1cccnc1	ZINC000003869586	560190528	/nfs/dbraw/zinc/19/05/28/560190528.db2.gz	WALNNKZUGHYSCT-WLZZUIFNSA-N	-1	0	368.342	-1.738	10	0	in-vitro	FAAERM
[NH3+][C@H](CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12)C(=O)[O-]	ZINC000004096025	560193738	/nfs/dbraw/zinc/19/37/38/560193738.db2.gz	XWCFYHBHOFBVIV-JWKOBGCHSA-N	-1	0	373.387	-1.701	10	0	in-vitro	FAAERM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1OC(C)=O	ZINC000004096282	210229797	/nfs/dbraw/zinc/22/97/97/210229797.db2.gz	LVBIMVQYUKOENY-XAGGSGLKSA-N	-1	0	351.308	-3.301	10	0	endogenous,in-man	FAAERM
CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000004096284	571685125	/nfs/dbraw/zinc/68/51/25/571685125.db2.gz	DUOKWMWKFGDUDQ-GRRZBWEESA-N	-1	0	351.308	-3.301	10	0	endogenous,in-man	FAAERM
CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000004096285	210228401	/nfs/dbraw/zinc/22/84/01/210228401.db2.gz	DUOKWMWKFGDUDQ-XVWCXGGPSA-N	-1	0	351.308	-3.301	10	0	in-vitro	FAAERM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(C)=O)O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000004096286	204120950	/nfs/dbraw/zinc/12/09/50/204120950.db2.gz	NYWZBRWKDRMPAS-GRRZBWEESA-N	-1	0	351.308	-3.301	10	0	endogenous,in-man	FAAERM
CC1=CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000004102165	291019115	/nfs/dbraw/zinc/01/91/15/291019115.db2.gz	HOKQPTUPMSNUAF-OGJQONSISA-N	-1	0	358.343	-1.290	10	0	biogenic,in-vitro	FAAERM
CN1C(=O)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1c1cccnc1	ZINC000005140888	207083149	/nfs/dbraw/zinc/08/31/49/207083149.db2.gz	WALNNKZUGHYSCT-MGKNELHOSA-N	-1	0	368.342	-1.738	10	0	endogenous,world	FAAERM
CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[n-]c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000008647989	204337764	/nfs/dbraw/zinc/33/77/64/204337764.db2.gz	QQOBRRFOVWGIMD-GWNIPJSYSA-N	-1	0	371.302	-1.745	10	0		FAAERM
CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1OC(C)=O	ZINC000012494385	220001012	/nfs/dbraw/zinc/00/10/12/220001012.db2.gz	LVBIMVQYUKOENY-SPTZMNNTSA-N	-1	0	351.308	-3.301	10	0	endogenous,in-man	FAAERM
[NH3+][C@@H](CCC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000013673702	482542698	/nfs/dbraw/zinc/54/26/98/482542698.db2.gz	UUZCUSQQEJSIHR-YUMQZZPRSA-N	-1	0	351.381	-2.410	10	0	in-vitro	FAAERM
CC(=O)Oc1ccccc1C(=O)O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000022047572	483691340	/nfs/dbraw/zinc/69/13/40/483691340.db2.gz	VHJPVKQXMOFZPM-NAYUARGSSA-N	-1	0	356.283	-1.339	10	0		FAAERM
CC(=O)Oc1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000022047577	483691608	/nfs/dbraw/zinc/69/16/08/483691608.db2.gz	VHJPVKQXMOFZPM-VSBZFQJLSA-N	-1	0	356.283	-1.339	10	0		FAAERM
CC(=O)Oc1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000022047587	220375576	/nfs/dbraw/zinc/37/55/76/220375576.db2.gz	VHJPVKQXMOFZPM-HJHSNUOESA-N	-1	0	356.283	-1.339	10	0	in-vitro	FAAERM
O=C([O-])[C@@H]1O[C@H](O[C@H]2CO[C@@H]3[C@H](O[N+](=O)[O-])CO[C@H]23)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031290899	482553613	/nfs/dbraw/zinc/55/36/13/482553613.db2.gz	MQHSDQNPAIOBOQ-KBGYJGGXSA-N	-1	0	367.263	-3.362	10	0		FAAERM
Cc1cc2c(cc1S(=O)(=O)NCC(=O)NCC(=O)[O-])OCC(=O)N2	ZINC000032917754	482559834	/nfs/dbraw/zinc/55/98/34/482559834.db2.gz	LWSUYJMVVJSNLJ-UHFFFAOYSA-N	-1	0	357.344	-1.195	10	0		FAAERM
NC(=O)[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000033814847	518197200	/nfs/dbraw/zinc/19/72/00/518197200.db2.gz	WFMFZCMDIMBWNC-KQYNXXCUSA-N	-1	0	374.250	-1.692	10	0		FAAERM
O=C([O-])C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	ZINC000033835112	482902480	/nfs/dbraw/zinc/90/24/80/482902480.db2.gz	ZJDOESGVOWAULF-HSCRNISDSA-N	-1	0	374.342	-2.318	10	0		FAAERM
[NH3+]CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000034043701	482705735	/nfs/dbraw/zinc/70/57/35/482705735.db2.gz	QGZSAHIZRQHCEQ-QWRGUYRKSA-N	-1	0	353.331	-1.578	10	0		FAAERM
C[C@H]1[C@H](NC(=O)C(=O)c2csc(NC=O)n2)C(=O)N1S(=O)(=O)[O-]	ZINC000034186902	482562202	/nfs/dbraw/zinc/56/22/02/482562202.db2.gz	WPCVTANLBSKUEQ-NJGYIYPDSA-N	-1	0	362.345	-1.588	10	0		FAAERM
O=C([O-])C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@@H]12	ZINC000034770907	482531531	/nfs/dbraw/zinc/53/15/31/482531531.db2.gz	ZJDOESGVOWAULF-FGHCUFRJSA-N	-1	0	374.342	-2.318	10	0		FAAERM
Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H]3CO[P@@](=O)([O-])O[C@@H]3C(O)(O)[C@@H]1N2	ZINC000034962340	483695051	/nfs/dbraw/zinc/69/50/51/483695051.db2.gz	CZAKJJUNKNPTTO-AJFJRRQVSA-N	-1	0	363.223	-2.520	10	0	investigational	FAAERM
O=C([O-])C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(CO)=CC[C@@H]12	ZINC000038544451	483670279	/nfs/dbraw/zinc/67/02/79/483670279.db2.gz	ZJDOESGVOWAULF-UWQPTLNXSA-N	-1	0	374.342	-2.318	10	0		FAAERM
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)n1N	ZINC000038580939	483691396	/nfs/dbraw/zinc/69/13/96/483691396.db2.gz	ZCBOUWKGAFCCDM-UUOKFMHZSA-N	-1	0	360.223	-2.337	10	0		FAAERM
Cn1c(N)nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c1=O	ZINC000038581003	483284700	/nfs/dbraw/zinc/28/47/00/483284700.db2.gz	FBEZEINIPFPIME-KQYNXXCUSA-N	-1	0	359.235	-1.514	10	0	in-vitro	FAAERM
C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-]	ZINC000039832093	208367144	/nfs/dbraw/zinc/36/71/44/208367144.db2.gz	JPPLRQVZMZFOSX-UWJYBYFXSA-N	-1	0	366.374	-1.789	10	0		FAAERM
[NH3+][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000039833657	483691421	/nfs/dbraw/zinc/69/14/21/483691421.db2.gz	HMRAQFJFTOLDKW-GUBZILKMSA-N	-1	0	371.350	-2.809	10	0		FAAERM
COCC(=O)N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)[O-]	ZINC000067896262	207258341	/nfs/dbraw/zinc/25/83/41/207258341.db2.gz	MUEAPTBQDWYXGO-LURJTMIESA-N	-1	0	350.125	-1.485	10	0		FAAERM
C[C@H]1C(=O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000067913641	483727948	/nfs/dbraw/zinc/72/79/48/483727948.db2.gz	HGYUBLMQZDQRSI-PZGZDOIQSA-N	-1	0	374.342	-2.031	10	0		FAAERM
O=C([O-])/C=C/c1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCO2	ZINC000072320590	208187197	/nfs/dbraw/zinc/18/71/97/208187197.db2.gz	YJSHRIGISKAHBT-JFTDWGSPSA-N	-1	0	370.310	-1.308	10	0		FAAERM
CS(=O)(=O)N([C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-])S(C)(=O)=O	ZINC000072321039	658083669	/nfs/dbraw/zinc/08/36/69/658083669.db2.gz	ZABJLVFDQQAFMG-LURJTMIESA-N	-1	0	355.350	-2.789	10	0		FAAERM
CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O1	ZINC000077270375	483708236	/nfs/dbraw/zinc/70/82/36/483708236.db2.gz	NIEBVOWRRSQMQG-KXEMTNKZSA-N	-1	0	365.335	-2.647	10	0	in-vitro	FAAERM
CO[C@@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O1	ZINC000077270380	221599957	/nfs/dbraw/zinc/59/99/57/221599957.db2.gz	NIEBVOWRRSQMQG-DZXXBYIOSA-N	-1	0	365.335	-2.647	10	0	in-vitro	FAAERM
C[C@H](O)CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000077300920	205587213	/nfs/dbraw/zinc/58/72/13/205587213.db2.gz	QZGTWORENDJZMJ-CIUDSAMLSA-N	-1	0	365.408	-2.022	10	0	in-vitro	FAAERM
C[C@@H](O)CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000077300923	483708082	/nfs/dbraw/zinc/70/80/82/483708082.db2.gz	QZGTWORENDJZMJ-VGMNWLOBSA-N	-1	0	365.408	-2.022	10	0	in-vitro	FAAERM
C[C@@H](CO)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000077300934	208896804	/nfs/dbraw/zinc/89/68/04/208896804.db2.gz	QFCICQXODPSLQK-CIUDSAMLSA-N	-1	0	365.408	-2.022	10	0	in-vitro	FAAERM
C[C@H](CO)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000077300937	483707858	/nfs/dbraw/zinc/70/78/58/483707858.db2.gz	QFCICQXODPSLQK-VGMNWLOBSA-N	-1	0	365.408	-2.022	10	0	in-vitro	FAAERM
O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH]cc(CCO)c3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077301085	205587620	/nfs/dbraw/zinc/58/76/20/205587620.db2.gz	NFLHLWRXDOXSCF-JHZZJYKESA-N	-1	0	353.327	-1.026	10	0	in-vitro	FAAERM
O=C([O-])[C@H]1O[C@@H](O[C@H]2CO[C@@H]3[C@H](O[N+](=O)[O-])CO[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077301515	221602842	/nfs/dbraw/zinc/60/28/42/221602842.db2.gz	MQHSDQNPAIOBOQ-UNOXEBRKSA-N	-1	0	367.263	-3.362	10	0	in-vitro	FAAERM
COC(=O)c1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077303545	210068573	/nfs/dbraw/zinc/06/85/73/210068573.db2.gz	HIJXKMHXOVKBEK-AOVQSLKQSA-N	-1	0	356.283	-1.478	10	0	in-vitro	FAAERM
CCOC(=O)c1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077311456	221604430	/nfs/dbraw/zinc/60/44/30/221604430.db2.gz	MCMQAADVCDNUCU-RPHNGCRZSA-N	-1	0	370.310	-1.088	10	0	in-vitro	FAAERM
CN1C(=O)C[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1c1cccnc1	ZINC000095921459	221972723	/nfs/dbraw/zinc/97/27/23/221972723.db2.gz	DWNJMLRCVVYXSW-JJVUEWAPSA-N	-1	0	368.342	-1.738	10	0		FAAERM
O=C([O-])[C@H]1O[C@H](O[C@H]2CO[C@@H]3[C@H](O[N+](=O)[O-])CO[C@H]23)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000095921700	221971427	/nfs/dbraw/zinc/97/14/27/221971427.db2.gz	MQHSDQNPAIOBOQ-VTUNTMOWSA-N	-1	0	367.263	-3.362	10	0		FAAERM
CO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O1	ZINC000096030263	483691678	/nfs/dbraw/zinc/69/16/78/483691678.db2.gz	NIEBVOWRRSQMQG-HXZMXFDXSA-N	-1	0	365.335	-2.647	10	0		FAAERM
CO[C@@]1(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O1	ZINC000096030266	483691456	/nfs/dbraw/zinc/69/14/56/483691456.db2.gz	NIEBVOWRRSQMQG-MDVDOTDZSA-N	-1	0	365.335	-2.647	10	0		FAAERM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(C)=O)O[C@@](O)(C(=O)[O-])C[C@@H]1O	ZINC000096327832	222115228	/nfs/dbraw/zinc/11/52/28/222115228.db2.gz	NYWZBRWKDRMPAS-CTAKWSDESA-N	-1	0	351.308	-3.301	10	0	in-vitro	FAAERM
CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)[O-]	ZINC000136101821	482705169	/nfs/dbraw/zinc/70/51/69/482705169.db2.gz	HEXDTBGXURBVAB-UHFFFAOYSA-N	-1	0	359.339	-3.938	10	0		FAAERM
O=C(ON1C(=O)CCC1=O)[C@H](CCN1C(=O)C=CC1=O)S(=O)(=O)[O-]	ZINC000168411715	482705877	/nfs/dbraw/zinc/70/58/77/482705877.db2.gz	PJHDYEZJLHKMJA-ZETCQYMHSA-N	-1	0	360.300	-1.835	10	0		FAAERM
O=C(ON1C(=O)CCC1=O)[C@@H](CCN1C(=O)C=CC1=O)S(=O)(=O)[O-]	ZINC000168411813	482706598	/nfs/dbraw/zinc/70/65/98/482706598.db2.gz	PJHDYEZJLHKMJA-SSDOTTSWSA-N	-1	0	360.300	-1.835	10	0		FAAERM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)nc1I	ZINC000198932255	482858062	/nfs/dbraw/zinc/85/80/62/482858062.db2.gz	AOKSWFDLRGHCEQ-VPENINKCSA-N	-1	0	355.088	-1.823	10	0		FAAERM
C[C@@H]1CC[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000238739432	482620333	/nfs/dbraw/zinc/62/03/33/482620333.db2.gz	DSXFHNSGLYXPNG-IUXGKCRKSA-N	-1	0	360.359	-1.210	10	0		FAAERM
CO[C@]1(C(=O)[O-])C[C@H](O)[C@H](NC(C)=O)[C@H]([C@@H](O)[C@@H](O)COC(C)=O)O1	ZINC000247847058	206789248	/nfs/dbraw/zinc/78/92/48/206789248.db2.gz	NIEBVOWRRSQMQG-OIMSZVIISA-N	-1	0	365.335	-2.647	10	0		FAAERM
CC(=O)Oc1ccccc1C(=O)O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000253612531	209950060	/nfs/dbraw/zinc/95/00/60/209950060.db2.gz	VHJPVKQXMOFZPM-BJIWRROBSA-N	-1	0	356.283	-1.339	10	0		FAAERM
O=C([O-])[C@@H]1O[C@@H](O[C@H]2CO[C@@H]3[C@H](O[N+](=O)[O-])CO[C@H]23)[C@@H](O)[C@H](O)[C@H]1O	ZINC000253616860	482957811	/nfs/dbraw/zinc/95/78/11/482957811.db2.gz	MQHSDQNPAIOBOQ-GYUPULIJSA-N	-1	0	367.263	-3.362	10	0		FAAERM
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