smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(O)C#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000003792051	210074691	/nfs/dbraw/zinc/07/46/91/210074691.db2.gz	DSFSFUSRPPCZQP-FRJWGUMJSA-N	0	0	349.347	-1.858	1	30		EAEFRN
CN(C=O)C1=C(N(C)C=O)C(N(C)C=O)=C(N(C)C=O)C(=O)C1=O	ZINC000006734213	210694220	/nfs/dbraw/zinc/69/42/20/210694220.db2.gz	CFADZRKLUCKBLS-UHFFFAOYSA-N	0	0	336.304	-2.086	1	30		EAEFRN
CCCN(C)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@@H](NC(N)=[NH2+])[C@H]1NC(C)=O	ZINC000006778874	210708491	/nfs/dbraw/zinc/70/84/91/210708491.db2.gz	QPJWMZVTNXFTKV-FBIMIBRVSA-N	0	0	341.368	-1.631	1	30		EAEFRN
C=CCn1c2c(nc(N)[nH]c2=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1=O	ZINC000011680998	211233919	/nfs/dbraw/zinc/23/39/19/211233919.db2.gz	VDCRFBBZFHHYGT-GIDNPQMSSA-N	0	0	339.308	-2.734	1	30		EAEFRN
CCCN=Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405470	211369274	/nfs/dbraw/zinc/36/92/74/211369274.db2.gz	GIIMDTONNDYKSE-OGGAKGTFSA-N	0	0	337.340	-1.172	1	30		EAEFRN
C#Cc1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405610	211370151	/nfs/dbraw/zinc/37/01/51/211370151.db2.gz	WSLFXMBRRBTFCE-AEISUSGSSA-N	0	0	332.320	-1.855	1	30		EAEFRN
C[N+](C)(C)[C@H](Cc1c[nH]c(SC[C@@H](O)[C@H]([NH3+])C(=O)[O-])n1)C(=O)[O-]	ZINC000013403330	717107969	/nfs/dbraw/zinc/10/79/69/717107969.db2.gz	PBGMXJHSCOZVQW-BBBLOLIVSA-O	0	0	347.417	-1.024	1	30		EAEFRN
[NH3+][C@@H](CCCCNC1=CC(=O)C(=O)C=C1C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000013513342	560218091	/nfs/dbraw/zinc/21/80/91/560218091.db2.gz	ATSBFAGKFWTGFG-UWVGGRQHSA-N	0	0	339.348	-1.078	1	30	in-vitro	EAEFRN
CC(=O)N[C@@H](C(=O)NC(C)C)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560189	201900182	/nfs/dbraw/zinc/90/01/82/201900182.db2.gz	IOCVQVIUFPSTLP-VPOLOUISSA-N	0	0	327.385	-1.232	1	30		EAEFRN
C=CCN(C)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560219	201899842	/nfs/dbraw/zinc/89/98/42/201899842.db2.gz	KACIGIUXZUDKJK-NOOOWODRSA-N	0	0	339.396	-1.112	1	30		EAEFRN
CC(=O)N[C@H](C(=O)N1CCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560240	581098659	/nfs/dbraw/zinc/09/86/59/581098659.db2.gz	OZXOXSKHHIGIKG-RCWTZXSCSA-N	0	0	325.369	-1.524	1	30		EAEFRN
CC(=O)N[C@@H](C(=O)N1CCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560241	211578722	/nfs/dbraw/zinc/57/87/22/211578722.db2.gz	OZXOXSKHHIGIKG-VPOLOUISSA-N	0	0	325.369	-1.524	1	30		EAEFRN
CC(=O)N[C@H](C(=O)N1CCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560242	581098642	/nfs/dbraw/zinc/09/86/42/581098642.db2.gz	HGKXDQMONGAZJI-RHYQMDGZSA-N	0	0	339.396	-1.134	1	30		EAEFRN
CC(=O)N[C@@H](C(=O)N1CCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560243	581098680	/nfs/dbraw/zinc/09/86/80/581098680.db2.gz	HGKXDQMONGAZJI-NOOOWODRSA-N	0	0	339.396	-1.134	1	30		EAEFRN
CC(=O)N[C@@H]1[C@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO	ZINC000013828169	581098636	/nfs/dbraw/zinc/09/86/36/581098636.db2.gz	ARAIBEBZBOPLMB-PKGQWCBFSA-N	0	0	332.313	-3.786	1	30		EAEFRN
CC(=O)N[C@H]1[C@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO	ZINC000013828172	211647490	/nfs/dbraw/zinc/64/74/90/211647490.db2.gz	ARAIBEBZBOPLMB-OTZKOZDPSA-N	0	0	332.313	-3.786	1	30		EAEFRN
C=C[C@](C)(O)CC/C=C(/C)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014448108	571707308	/nfs/dbraw/zinc/70/73/08/571707308.db2.gz	IVWJMPAYYVHQPT-CMCVMMPVSA-N	0	0	346.376	-1.007	1	30	endogenous,in-man	EAEFRN
C=C[C@@](C)(O)CC/C=C(/C)C(=O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014448110	571707265	/nfs/dbraw/zinc/70/72/65/571707265.db2.gz	IVWJMPAYYVHQPT-DPNIXTDFSA-N	0	0	346.376	-1.007	1	30	endogenous,in-man	EAEFRN
C=C[C@](C)(O)CC/C=C(/C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014448111	571707240	/nfs/dbraw/zinc/70/72/40/571707240.db2.gz	IVWJMPAYYVHQPT-YJQXQCQOSA-N	0	0	346.376	-1.007	1	30	endogenous,in-man	EAEFRN
C=C[C@@](C)(O)CC/C=C(/C)C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014448113	571707467	/nfs/dbraw/zinc/70/74/67/571707467.db2.gz	IVWJMPAYYVHQPT-JBVRMJIPSA-N	0	0	346.376	-1.007	1	30	endogenous,in-man	EAEFRN
C#CCSc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(N)n1	ZINC000017218802	211960116	/nfs/dbraw/zinc/96/01/16/211960116.db2.gz	DOQVBNTWSDZPPA-WJOUQXRDSA-N	0	0	337.361	-1.255	1	30		EAEFRN
C[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=N[N+](=O)[O-])[P@@](=O)([O-])O	ZINC000027322921	202153613	/nfs/dbraw/zinc/15/36/13/202153613.db2.gz	MRLBPFGHTJWKGZ-WDSKDSINSA-N	0	0	326.250	-2.170	1	30		EAEFRN
CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H]([NH3+])CCS(=O)(=O)[O-])C(N)=O	ZINC000027561518	212565375	/nfs/dbraw/zinc/56/53/75/212565375.db2.gz	TVORPGXVIXEMJD-HXFLIBJXSA-N	0	0	341.455	-1.094	1	30		EAEFRN
O=C(NO)C(=O)NCC[C@@H](NC(=O)C(=O)NO)C1CCCCC1	ZINC000028006542	202164711	/nfs/dbraw/zinc/16/47/11/202164711.db2.gz	UHYUCCHEBUTXHO-SECBINFHSA-N	0	0	330.341	-1.431	1	30		EAEFRN
CC(=O)N[C@@H]1[C@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]	ZINC000028094942	581098670	/nfs/dbraw/zinc/09/86/70/581098670.db2.gz	ARAIBEBZBOPLMB-FACSAILSSA-N	0	0	332.313	-3.786	1	30		EAEFRN
CC(=O)N[C@@H]1[C@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@H]1[C@@H](O)[C@@H](O)CO	ZINC000028094948	202165060	/nfs/dbraw/zinc/16/50/60/202165060.db2.gz	ARAIBEBZBOPLMB-OLBICGFXSA-N	0	0	332.313	-3.786	1	30		EAEFRN
CC(=O)N[C@H]1[C@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@H]1[C@@H](O)[C@@H](O)CO	ZINC000028094952	581098739	/nfs/dbraw/zinc/09/87/39/581098739.db2.gz	ARAIBEBZBOPLMB-OKJJWFQTSA-N	0	0	332.313	-3.786	1	30		EAEFRN
CC(=O)Nc1ccc(/C=N/O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000028525365	212623050	/nfs/dbraw/zinc/62/30/50/212623050.db2.gz	QUSHWGZQXAECSJ-KEVVVLCNSA-N	0	0	340.332	-1.205	1	30		EAEFRN
CC(=O)Nc1ccc(/C=N/O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000028525366	202172333	/nfs/dbraw/zinc/17/23/33/202172333.db2.gz	QUSHWGZQXAECSJ-NWJPFABMSA-N	0	0	340.332	-1.205	1	30		EAEFRN
CC1(C)O[C@H]2[C@@H]3O[S@@](=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1	ZINC000028763027	212635569	/nfs/dbraw/zinc/63/55/69/212635569.db2.gz	ZJQNGOSIQPZEKA-FMIHESKTSA-N	0	0	345.351	-1.553	1	30		EAEFRN
CC1(C)O[C@H]2[C@@H]3O[S@](=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1	ZINC000028763028	212635083	/nfs/dbraw/zinc/63/50/83/212635083.db2.gz	ZJQNGOSIQPZEKA-CMVQRHDWSA-N	0	0	345.351	-1.553	1	30		EAEFRN
C[C@H](Cn1cnc2c1nc(N)nc2NC(N)=[NH2+])OC[P@@](=O)([O-])O	ZINC000029123087	202181538	/nfs/dbraw/zinc/18/15/38/202181538.db2.gz	SWXLOIHTYGQDFM-RXMQYKEDSA-N	0	0	344.272	-1.146	1	30		EAEFRN
C=CCNC(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029554845	202189705	/nfs/dbraw/zinc/18/97/05/202189705.db2.gz	MKTINQQMWSTYIS-NAKRPEOUSA-N	0	0	325.369	-1.454	1	30		EAEFRN
C=CCNC(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029554848	202188992	/nfs/dbraw/zinc/18/89/92/202188992.db2.gz	MKTINQQMWSTYIS-XWLWVQCSSA-N	0	0	325.369	-1.454	1	30		EAEFRN
CC(=O)N[C@H](C(=O)N1CCC1)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029558596	581098681	/nfs/dbraw/zinc/09/86/81/581098681.db2.gz	OZXOXSKHHIGIKG-NAKRPEOUSA-N	0	0	325.369	-1.524	1	30		EAEFRN
CC(=O)N[C@@H](C(=O)N1CCC1)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029558599	581098641	/nfs/dbraw/zinc/09/86/41/581098641.db2.gz	OZXOXSKHHIGIKG-XWLWVQCSSA-N	0	0	325.369	-1.524	1	30		EAEFRN
CC(=O)N[C@H](C(=O)N1CCCC1)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029564592	202189675	/nfs/dbraw/zinc/18/96/75/202189675.db2.gz	HGKXDQMONGAZJI-BJDJZHNGSA-N	0	0	339.396	-1.134	1	30		EAEFRN
CC(=O)N[C@@H](C(=O)N1CCCC1)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029564595	581098640	/nfs/dbraw/zinc/09/86/40/581098640.db2.gz	HGKXDQMONGAZJI-FIQHERPVSA-N	0	0	339.396	-1.134	1	30		EAEFRN
C=CCN(C)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029564881	212673264	/nfs/dbraw/zinc/67/32/64/212673264.db2.gz	KACIGIUXZUDKJK-BJDJZHNGSA-N	0	0	339.396	-1.112	1	30		EAEFRN
CC(=O)N[C@@H](C(=O)NC(C)C)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029565042	202189690	/nfs/dbraw/zinc/18/96/90/202189690.db2.gz	IOCVQVIUFPSTLP-XWLWVQCSSA-N	0	0	327.385	-1.232	1	30		EAEFRN
OC/C=C/C#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000034028462	290946854	/nfs/dbraw/zinc/94/68/54/290946854.db2.gz	ZAHYJZSMWIWHDJ-CUVLSRRSSA-N	0	0	326.345	-1.862	1	30	biogenic,in-vitro	EAEFRN
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3C[C@@H]4O[C@]4(CO)[C@H]32)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000034353275	290947939	/nfs/dbraw/zinc/94/79/39/290947939.db2.gz	DHSHYQJABUIJDG-HXHBHVAVSA-N	0	0	346.332	-2.561	1	30	biogenic,in-vitro	EAEFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C(N)=N\O)c2c1ncnc2N	ZINC000034815284	212991741	/nfs/dbraw/zinc/99/17/41/212991741.db2.gz	KCKBOTVZEMHWKU-CZTVAOSCSA-N	0	0	338.324	-1.890	1	30		EAEFRN
N[C@H](C(=O)NO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000035274041	202294570	/nfs/dbraw/zinc/29/45/70/202294570.db2.gz	BMYDQORBNYZFKN-CYBMUJFWSA-N	0	0	336.348	-1.108	1	30		EAEFRN
N[C@@H](C(=O)NO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000035274045	213017293	/nfs/dbraw/zinc/01/72/93/213017293.db2.gz	BMYDQORBNYZFKN-ZDUSSCGKSA-N	0	0	336.348	-1.108	1	30		EAEFRN
N[C@H](C(=O)NO)C(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1	ZINC000035274059	202293722	/nfs/dbraw/zinc/29/37/22/202293722.db2.gz	JXKBMXORIWWTPP-GFCCVEGCSA-N	0	0	347.375	-1.226	1	30		EAEFRN
N[C@@H](C(=O)NO)C(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1	ZINC000035274064	213016453	/nfs/dbraw/zinc/01/64/53/213016453.db2.gz	JXKBMXORIWWTPP-LBPRGKRZSA-N	0	0	347.375	-1.226	1	30		EAEFRN
CC(=O)N[C@@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]	ZINC000036352014	213087929	/nfs/dbraw/zinc/08/79/29/213087929.db2.gz	ARAIBEBZBOPLMB-JXNGDSLSSA-N	0	0	332.313	-3.786	1	30		EAEFRN
NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000036519630	202326426	/nfs/dbraw/zinc/32/64/26/202326426.db2.gz	QFTRCUPCARNIPZ-CIUDSAMLSA-N	0	0	346.409	-1.931	1	30	in-vivo	EAEFRN
C/C=C/C#CC#C[C@@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000038441556	560086134	/nfs/dbraw/zinc/08/61/34/560086134.db2.gz	ZSJISDBQQUKAGV-SAXCJHPMSA-N	0	0	326.345	-1.863	1	30	biogenic,in-vitro	EAEFRN
C=CC[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	ZINC000039158567	213231951	/nfs/dbraw/zinc/23/19/51/213231951.db2.gz	JJJPSEYULREDIK-UGEBGDRKSA-N	0	0	334.332	-1.070	1	30		EAEFRN
C=C[C@@](C)(O)CC/C=C(\CO)C(=O)O[C@@H]1[C@@H](C)O[C@@H](O)[C@H](O)[C@H]1O	ZINC000039177780	213231111	/nfs/dbraw/zinc/23/11/11/213231111.db2.gz	FFLUVDOEJBDSSD-ZJEVJMSISA-N	0	0	346.376	-1.007	1	30		EAEFRN
C=C[C@@](C)(O)CC/C=C(\CO)C(=O)O[C@@H]1[C@@H](C)O[C@H](O)[C@H](O)[C@H]1O	ZINC000039177781	213231382	/nfs/dbraw/zinc/23/13/82/213231382.db2.gz	FFLUVDOEJBDSSD-UQJHCOJBSA-N	0	0	346.376	-1.007	1	30		EAEFRN
C=C[C@](C)(O)CC/C=C(\CO)C(=O)O[C@@H]1[C@@H](C)O[C@@H](O)[C@H](O)[C@H]1O	ZINC000039177782	213231979	/nfs/dbraw/zinc/23/19/79/213231979.db2.gz	FFLUVDOEJBDSSD-SQJAGEFNSA-N	0	0	346.376	-1.007	1	30		EAEFRN
C=C[C@](C)(O)CC/C=C(\CO)C(=O)O[C@@H]1[C@@H](C)O[C@H](O)[C@H](O)[C@H]1O	ZINC000039177783	213231461	/nfs/dbraw/zinc/23/14/61/213231461.db2.gz	FFLUVDOEJBDSSD-AUMBIVRTSA-N	0	0	346.376	-1.007	1	30		EAEFRN
C#CCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	ZINC000040393444	213296862	/nfs/dbraw/zinc/29/68/62/213296862.db2.gz	JTBDWBNIANDDGW-AWEZNQCLSA-N	0	0	341.408	-1.482	1	30		EAEFRN
CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COC(N)=O)O1	ZINC000043598055	213590182	/nfs/dbraw/zinc/59/01/82/213590182.db2.gz	QMXCMUUXBZHRHJ-JQCUSGDOSA-N	0	0	325.295	-1.012	1	30		EAEFRN
N/C(=N\O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000048998662	202613610	/nfs/dbraw/zinc/61/36/10/202613610.db2.gz	JQTQKDBBAQRJHW-BBBNYMBOSA-N	0	0	325.285	-2.886	1	30		EAEFRN
C[C@@H](O)[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000048998701	213975626	/nfs/dbraw/zinc/97/56/26/213975626.db2.gz	QVXINYUTKCTUCH-CDMKHQONSA-N	0	0	339.417	-1.005	1	30		EAEFRN
CC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CS)C(N)=O	ZINC000049017427	213975978	/nfs/dbraw/zinc/97/59/78/213975978.db2.gz	RTFWHWNCBCTPDM-IUCAKERBSA-N	0	0	346.409	-1.994	1	30		EAEFRN
C=CC[C@@H](O)[C@H]1O[C@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	ZINC000049018500	213977892	/nfs/dbraw/zinc/97/78/92/213977892.db2.gz	JJJPSEYULREDIK-YCGCYHNXSA-N	0	0	334.332	-1.070	1	30		EAEFRN
NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)CS	ZINC000049019792	202615039	/nfs/dbraw/zinc/61/50/39/202615039.db2.gz	QXJWJGNOGIFLND-YUMQZZPRSA-N	0	0	334.398	-2.025	1	30		EAEFRN
N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(N)=O)CC1	ZINC000049033725	213979938	/nfs/dbraw/zinc/97/99/38/213979938.db2.gz	JNWVMUITHOBBOL-LLVKDONJSA-N	0	0	326.426	-1.463	1	30		EAEFRN
CS(=O)(=O)OC[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049052615	202615514	/nfs/dbraw/zinc/61/55/14/202615514.db2.gz	WGRWZBLZSZEOIZ-PULFBKJNSA-N	0	0	340.285	-2.729	1	30		EAEFRN
CCCN=Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049785652	214033185	/nfs/dbraw/zinc/03/31/85/214033185.db2.gz	GIIMDTONNDYKSE-AZQQDLMRSA-N	0	0	337.340	-1.172	1	30		EAEFRN
C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C(N)=O)c2c1ncnc2N	ZINC000066252040	215027307	/nfs/dbraw/zinc/02/73/07/215027307.db2.gz	HRAYXWGUYHJDEA-MVNCPAOLSA-N	0	0	333.304	-2.273	1	30		EAEFRN
NC(=O)c1nnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#Cc1ccccc1	ZINC000072176655	216065350	/nfs/dbraw/zinc/06/53/50/216065350.db2.gz	MSKLUFSDQZDCCZ-XKVFNRALSA-N	0	0	344.327	-1.612	1	30		EAEFRN
O=C(/C=C/c1ccc(O)cc1)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000095098913	560062807	/nfs/dbraw/zinc/06/28/07/560062807.db2.gz	ICCOBDHPGDDITK-XRCNZUDPSA-N	0	0	340.328	-1.209	1	30	biogenic,in-vitro	EAEFRN
CCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)nc1N	ZINC000095591177	218443050	/nfs/dbraw/zinc/44/30/50/218443050.db2.gz	CRJGPRNVXWJPHD-YGEZULPYSA-N	0	0	339.348	-2.051	1	30		EAEFRN
C/C=C/C#CC#C[C@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095909788	560057822	/nfs/dbraw/zinc/05/78/22/560057822.db2.gz	ZSJISDBQQUKAGV-BNECLXABSA-N	0	0	326.345	-1.863	1	30	biogenic,in-vitro	EAEFRN
C/C=C\C#CC#C[C@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095909789	560057821	/nfs/dbraw/zinc/05/78/21/560057821.db2.gz	ZSJISDBQQUKAGV-YTQPNJOMSA-N	0	0	326.345	-1.863	1	30	biogenic,in-vitro	EAEFRN
O=C1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O	ZINC000095910603	290946811	/nfs/dbraw/zinc/94/68/11/290946811.db2.gz	OUSLYTBGQGKTME-VAMHBNGJSA-N	0	0	343.288	-2.056	1	30	biogenic,in-vitro	EAEFRN
CC1=CC[C@H]([C@](C)(O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1=O	ZINC000095910617	560058556	/nfs/dbraw/zinc/05/85/56/560058556.db2.gz	VHKVJYPHKNZCFD-PATYQYIZSA-N	0	0	346.376	-1.521	1	30	biogenic,in-vitro	EAEFRN
C[C@](O)(CO)[C@H]1[C@H]2C(=O)O[C@@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C	ZINC000095910687	560058521	/nfs/dbraw/zinc/05/85/21/560058521.db2.gz	CVKWZMKSOLCEOF-OXYMYTTGSA-N	0	0	326.301	-1.895	1	30	biogenic,in-vitro	EAEFRN
C[C@]12O[C@H]1C[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21	ZINC000095911563	560057988	/nfs/dbraw/zinc/05/79/88/560057988.db2.gz	RUROMUOJORASTD-VOAFIZDZSA-N	0	0	346.332	-2.419	1	30	biogenic,in-vitro	EAEFRN
CC1=CC(=O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000095919022	560054670	/nfs/dbraw/zinc/05/46/70/560054670.db2.gz	JTUGHXNNGQUKSQ-ZBXVEZMXSA-N	0	0	344.316	-2.451	1	30	biogenic,in-vitro	EAEFRN
O=C(N[C@H]1CC[NH2+]C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]	ZINC000096168564	218640888	/nfs/dbraw/zinc/64/08/88/218640888.db2.gz	DGAUUFHQTQVNOS-YIZRAAEISA-N	0	0	334.354	-1.533	1	30		EAEFRN
C=C[C@@]1(CO)CC[C@@H](C(C)(C)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O1	ZINC000100776975	571822955	/nfs/dbraw/zinc/82/29/55/571822955.db2.gz	QSBRHMSGMHEVKB-JUIYUEJQSA-N	0	0	348.392	-1.322	1	30	endogenous,in-man	EAEFRN
C=C[C@@]1(CO)CC[C@@H](C(C)(C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O1	ZINC000100776979	571823058	/nfs/dbraw/zinc/82/30/58/571823058.db2.gz	QSBRHMSGMHEVKB-PENQEBMHSA-N	0	0	348.392	-1.322	1	30	endogenous,in-man	EAEFRN
C=C[C@@]1(CO)CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O1	ZINC000100776980	571823020	/nfs/dbraw/zinc/82/30/20/571823020.db2.gz	QSBRHMSGMHEVKB-OHYMCPICSA-N	0	0	348.392	-1.322	1	30	endogenous,in-man	EAEFRN
C=C[C@@]1(CO)CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)O1	ZINC000100776981	571823028	/nfs/dbraw/zinc/82/30/28/571823028.db2.gz	QSBRHMSGMHEVKB-RQIPRSKVSA-N	0	0	348.392	-1.322	1	30	endogenous,in-man	EAEFRN
C[C@@H](Cn1c2ncnc-2c(N)nc1NC(N)=[NH2+])OC[P@@](=O)([O-])O	ZINC000101147289	219117768	/nfs/dbraw/zinc/11/77/68/219117768.db2.gz	ODIYKRZBDNCIIW-YFKPBYRVSA-N	0	0	344.272	-1.195	1	30		EAEFRN
CN(C)C=[NH+]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000101275455	219120717	/nfs/dbraw/zinc/12/07/17/219120717.db2.gz	WDAVDBAMSKZBEN-VPFFNIFMSA-N	0	0	338.324	-2.048	1	30		EAEFRN
CN(C)C=[NH+]c1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000102959135	219243694	/nfs/dbraw/zinc/24/36/94/219243694.db2.gz	WDAVDBAMSKZBEN-TVXJQTCDSA-N	0	0	338.324	-2.048	1	30		EAEFRN
CC(=O)C1=C(N)C2=C3CCCN3[C@](O)(N3CCOCC3)[C@@H]2NC1=O	ZINC000103167536	219264701	/nfs/dbraw/zinc/26/47/01/219264701.db2.gz	KAYBJRADAGCVDB-GDBMZVCRSA-N	0	0	334.376	-1.372	1	30		EAEFRN
CC(=O)C1=C(N)C2=C3CCCN3[C@@](O)(N3CCOCC3)[C@@H]2NC1=O	ZINC000103167539	219264586	/nfs/dbraw/zinc/26/45/86/219264586.db2.gz	KAYBJRADAGCVDB-ZBFHGGJFSA-N	0	0	334.376	-1.372	1	30		EAEFRN
CS(=O)(=O)O[C@@H]1[C@@H](O)[C@H](n2cc(F)c(N)nc2=O)O[C@@H]1CO	ZINC000168615983	533422567	/nfs/dbraw/zinc/42/25/67/533422567.db2.gz	JJPUHVOTYAYKFB-JAGXHNFQSA-N	0	0	339.301	-2.440	1	30		EAEFRN
CC(=O)N[C@@H]1[C@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@H]1[C@@H](O)[C@H](O)CO	ZINC000253636725	581098724	/nfs/dbraw/zinc/09/87/24/581098724.db2.gz	ARAIBEBZBOPLMB-MHEFBVQGSA-N	0	0	332.313	-3.786	1	30		EAEFRN
CC(=O)N[C@@H]1[C@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@@H](O)CO	ZINC000253636727	581098606	/nfs/dbraw/zinc/09/86/06/581098606.db2.gz	ARAIBEBZBOPLMB-MMXSIBGTSA-N	0	0	332.313	-3.786	1	30		EAEFRN
C#CCSc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(N)n1	ZINC000254074769	685153772	/nfs/dbraw/zinc/15/37/72/685153772.db2.gz	DOQVBNTWSDZPPA-NNXMZFEESA-N	0	0	337.361	-1.255	1	30		EAEFRN
NC(=NO)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2[nH]cnc(=NO)c12	ZINC000256832562	685760507	/nfs/dbraw/zinc/76/05/07/685760507.db2.gz	VDRNYDUPTSTUEE-ADVRJHOBSA-N	0	0	340.296	-2.062	1	30		EAEFRN
NC(=NO)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2[nH]cnc(=NO)c12	ZINC000256832564	685760463	/nfs/dbraw/zinc/76/04/63/685760463.db2.gz	VDRNYDUPTSTUEE-IZRASGFBSA-N	0	0	340.296	-2.062	1	30		EAEFRN
CC(=O)OC[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=O)OC(C)=O	ZINC000205420155	375160197	/nfs/dbraw/zinc/16/01/97/375160197.db2.gz	YOFGCSKEYMCZKK-SYQHCUMBSA-N	0	0	348.304	-1.096	2	30		EAEFRN
Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)cc1	ZINC000205420708	375160530	/nfs/dbraw/zinc/16/05/30/375160530.db2.gz	NCJLNPUSKXXYSV-NDBYEHHHSA-N	0	0	334.346	-1.657	2	30		EAEFRN
C[C@@H]1C(=O)O[C@@H]2CCN3C[C@@H]4O[C@]4(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	ZINC000253839252	686426488	/nfs/dbraw/zinc/42/64/88/686426488.db2.gz	HYJVJRUXRDRLNM-DLCNIUKSSA-N	0	0	341.360	-1.181	3	30		EAEFRN
C[C@@H]1C(=O)O[C@@H]2CCN3C[C@@H]4O[C@]4(COC(=O)[C@](C)(O)[C@]1(C)O)[C@@H]23	ZINC000253839255	686426499	/nfs/dbraw/zinc/42/64/99/686426499.db2.gz	HYJVJRUXRDRLNM-FEOCSFRWSA-N	0	0	341.360	-1.181	3	30		EAEFRN
C[C@@H]1C(=O)O[C@@H]2CCN3C[C@@H]4O[C@]4(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@H]23	ZINC000253839256	686426462	/nfs/dbraw/zinc/42/64/62/686426462.db2.gz	HYJVJRUXRDRLNM-YSAQNPIBSA-N	0	0	341.360	-1.181	3	30		EAEFRN
C[C@@H]1C(=O)O[C@@H]2CCN3C[C@@H]4O[C@]4(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@@H]23	ZINC000253839260	686426505	/nfs/dbraw/zinc/42/65/05/686426505.db2.gz	HYJVJRUXRDRLNM-ZRDHXVKXSA-N	0	0	341.360	-1.181	3	30		EAEFRN