smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CS)[C@@H](C)O	ZINC000001542168	204012705	/nfs/dbraw/zinc/01/27/05/204012705.db2.gz	GFDSFXBDLAUYHU-OSMZGAPFSA-N	0	0	353.444	-0.745	1	30		FBEFRN
C[C@@]1(O)C[C@@]2(O)C=CC3=C(C(=O)c4cccc(O)c4C3=O)[C@@]2(O)C(=O)[C@@H]1O	ZINC000001587029	204013489	/nfs/dbraw/zinc/01/34/89/204013489.db2.gz	TVRZORMBTKRMAO-WZGPROSRSA-N	0	0	372.329	-0.816	1	30		FBEFRN
O=C(C#Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccccc1	ZINC000001635880	210147767	/nfs/dbraw/zinc/14/77/67/210147767.db2.gz	MLHIXYLZGOZMAD-XHSDSOJGSA-N	0	0	356.334	-0.588	1	30		FBEFRN
Cc1ccccc1C(=O)C#Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000001635883	210148520	/nfs/dbraw/zinc/14/85/20/210148520.db2.gz	PVCLCZPXFXCJES-ZACQAIPSSA-N	0	0	370.361	-0.280	1	30		FBEFRN
N#Cc1c(Br)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000001704322	219416059	/nfs/dbraw/zinc/41/60/59/219416059.db2.gz	VGLVPHRWFSFJJL-BOVONTJDSA-N	0	0	370.163	-0.741	1	30		FBEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](C(=O)NC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000003779697	210103213	/nfs/dbraw/zinc/10/32/13/210103213.db2.gz	NRTWYBQABJFHET-PFHKOEEOSA-N	0	0	374.401	-0.685	1	30		FBEFRN
O=C(NO)[C@H]1CCCCN1S(=O)(=O)N1CCN(c2ccccn2)CC1	ZINC000003820501	132385652	/nfs/dbraw/zinc/38/56/52/132385652.db2.gz	AGYNYDKOTQBWNJ-CYBMUJFWSA-N	0	0	369.447	-0.192	1	30		FBEFRN
Cc1cc(N2CCC[C@@H](O)C2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000003946245	132386123	/nfs/dbraw/zinc/38/61/23/132386123.db2.gz	DPPXWOYNMZGGCQ-SNVBAGLBSA-N	0	0	354.432	-0.227	1	30		FBEFRN
CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1)[C@@H](C)O	ZINC000003982123	560192936	/nfs/dbraw/zinc/19/29/36/560192936.db2.gz	CEWYDURMTVVVNH-VAGZCVSGSA-N	0	0	372.462	-0.241	1	30	in-vitro	FBEFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1C#Cc1cc(F)cc(F)c1	ZINC000005833944	210105710	/nfs/dbraw/zinc/10/57/10/210105710.db2.gz	VJXVXULNRNTVSP-SOUVJXGZSA-N	0	0	364.304	-0.145	1	30		FBEFRN
O=C(C#Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O)c1ccccc1	ZINC000005851083	219701713	/nfs/dbraw/zinc/70/17/13/219701713.db2.gz	MLHIXYLZGOZMAD-JYJNAYRXSA-N	0	0	356.334	-0.588	1	30		FBEFRN
O=C(C#Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O)c1ccccc1	ZINC000005851089	206708609	/nfs/dbraw/zinc/70/86/09/206708609.db2.gz	MLHIXYLZGOZMAD-HRCADAONSA-N	0	0	356.334	-0.588	1	30		FBEFRN
C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cc(I)c(=O)[nH]c1=O	ZINC000005852020	219701648	/nfs/dbraw/zinc/70/16/48/219701648.db2.gz	PNLHURMJAJEUSP-XVYDVKMFSA-N	0	0	364.139	-0.388	1	30		FBEFRN
CO[C@H]1O[C@@H]2[C@H](O)CN3C(=O)[C@H](OS(=O)(=O)c4ccc(C)cc4)[C@H]1[C@H]23	ZINC000006002048	204233520	/nfs/dbraw/zinc/23/35/20/204233520.db2.gz	UHAYWCIBDZTMSA-XFBSOKCSSA-N	0	0	369.395	-0.358	1	30		FBEFRN
CO[C@@H]1O[C@@H]2[C@H](O)CN3C(=O)[C@H](OS(=O)(=O)c4ccc(C)cc4)[C@H]1[C@H]23	ZINC000006522644	207144702	/nfs/dbraw/zinc/14/47/02/207144702.db2.gz	UHAYWCIBDZTMSA-YIXJMHAVSA-N	0	0	369.395	-0.358	1	30		FBEFRN
CCCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405268	210138457	/nfs/dbraw/zinc/13/84/57/210138457.db2.gz	YARMLJBLGAQULU-IWCJZZDYSA-N	0	0	361.402	-0.048	1	30		FBEFRN
CCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405403	203854301	/nfs/dbraw/zinc/85/43/01/203854301.db2.gz	FIZRNRNEIRBGSK-PFHKOEEOSA-N	0	0	374.401	-0.685	1	30		FBEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CNC=O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405409	210138779	/nfs/dbraw/zinc/13/87/79/210138779.db2.gz	IVSJENRDNXAYOZ-IWCJZZDYSA-N	0	0	374.401	-0.685	1	30		FBEFRN
CCCC(C)N=Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405482	207370704	/nfs/dbraw/zinc/37/07/04/207370704.db2.gz	ZTDUZAAXQJEJCD-OOCBHTBBSA-N	0	0	365.394	-0.392	1	30		FBEFRN
CCC(CC)N=Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405483	210951147	/nfs/dbraw/zinc/95/11/47/210951147.db2.gz	SEINCPJBLWFSNG-IDTAVKCVSA-N	0	0	365.394	-0.392	1	30		FBEFRN
CC(C)(C)CN=Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405485	219990040	/nfs/dbraw/zinc/99/00/40/219990040.db2.gz	SCTAEHGEBHCSNO-NNSUFMCGSA-N	0	0	365.394	-0.536	1	30		FBEFRN
O=C1CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1	ZINC000013310154	560214088	/nfs/dbraw/zinc/21/40/88/560214088.db2.gz	ONQBBCUWASUJGE-UHFFFAOYSA-N	0	0	372.422	-0.211	1	30	in-vitro	FBEFRN
[NH3+][C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c21)C(=O)[O-]	ZINC000013512719	560218064	/nfs/dbraw/zinc/21/80/64/560218064.db2.gz	XSFUAHVXCRYKEI-BQBZGAKWSA-N	0	0	353.356	-0.780	1	30	in-vitro	FBEFRN
NC(=N[N+](=O)[O-])NCCC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000013531452	207464253	/nfs/dbraw/zinc/46/42/53/207464253.db2.gz	XXKULJNZGSAAEW-VXGBXAGGSA-N	0	0	366.378	-0.998	1	30		FBEFRN
CCC(CC)NC(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560197	220073614	/nfs/dbraw/zinc/07/36/14/220073614.db2.gz	KOLAKFDBFQAURA-LPTSXCQYSA-N	0	0	355.439	-0.451	1	30		FBEFRN
CCC[C@@H](C)NC(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560198	211039407	/nfs/dbraw/zinc/03/94/07/211039407.db2.gz	HHXVMMPYJYJVBV-WSLQDRLSSA-N	0	0	355.439	-0.451	1	30		FBEFRN
CC(=O)N[C@H](C(=O)N[C@@H](C)CC(C)C)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560201	220073848	/nfs/dbraw/zinc/07/38/48/220073848.db2.gz	AMCMLLSUYOREQT-SWTDPAGASA-N	0	0	369.466	-0.205	1	30		FBEFRN
CCCC[C@@H](C)NC(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560202	220073587	/nfs/dbraw/zinc/07/35/87/220073587.db2.gz	NOMJFSMWJGBHSB-CYDRSHDDSA-N	0	0	369.466	-0.061	1	30		FBEFRN
CCCCN(C)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560221	220073816	/nfs/dbraw/zinc/07/38/16/220073816.db2.gz	QEADWPXQYKXFEG-MROQNXINSA-N	0	0	355.439	-0.498	1	30		FBEFRN
CCCN(CC)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560228	204535636	/nfs/dbraw/zinc/53/56/36/204535636.db2.gz	DNGIPKWDEHDELM-VOAKCMCISA-N	0	0	355.439	-0.498	1	30		FBEFRN
CCCN(CC)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560229	211039231	/nfs/dbraw/zinc/03/92/31/211039231.db2.gz	DNGIPKWDEHDELM-MROQNXINSA-N	0	0	355.439	-0.498	1	30		FBEFRN
CCCCN(CC)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560230	207466669	/nfs/dbraw/zinc/46/66/69/207466669.db2.gz	VKKSNZSHSIVGSC-RFGFWPKPSA-N	0	0	369.466	-0.108	1	30		FBEFRN
CCCCN(CC)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560231	220073989	/nfs/dbraw/zinc/07/39/89/220073989.db2.gz	VKKSNZSHSIVGSC-ZOBORPQBSA-N	0	0	369.466	-0.108	1	30		FBEFRN
CCCN(CCC)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560238	211039313	/nfs/dbraw/zinc/03/93/13/211039313.db2.gz	PTOVCWZHXOZFAT-RFGFWPKPSA-N	0	0	369.466	-0.108	1	30		FBEFRN
CCCN(CCC)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560239	220073879	/nfs/dbraw/zinc/07/38/79/220073879.db2.gz	PTOVCWZHXOZFAT-ZOBORPQBSA-N	0	0	369.466	-0.108	1	30		FBEFRN
CC(=O)N[C@H](C(=O)N1CCCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560244	220073944	/nfs/dbraw/zinc/07/39/44/220073944.db2.gz	KXLAIXDCJORWRT-VOAKCMCISA-N	0	0	353.423	-0.744	1	30		FBEFRN
CC(=O)N[C@@H](C(=O)N1CCCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560245	220073565	/nfs/dbraw/zinc/07/35/65/220073565.db2.gz	KXLAIXDCJORWRT-MROQNXINSA-N	0	0	353.423	-0.744	1	30		FBEFRN
CC(=O)N[C@H](C(=O)N1CCCCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560246	581098643	/nfs/dbraw/zinc/09/86/43/581098643.db2.gz	ONDGAGSDFXOEEL-RFGFWPKPSA-N	0	0	367.450	-0.354	1	30		FBEFRN
CC(=O)N[C@@H](C(=O)N1CCCCCC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560247	220073488	/nfs/dbraw/zinc/07/34/88/220073488.db2.gz	ONDGAGSDFXOEEL-ZOBORPQBSA-N	0	0	367.450	-0.354	1	30		FBEFRN
CC(=O)N[C@H](C(=O)N1CCCC[C@H]1C)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560248	220073866	/nfs/dbraw/zinc/07/38/66/220073866.db2.gz	KPRCPIQIAXHUQK-CYDRSHDDSA-N	0	0	367.450	-0.355	1	30		FBEFRN
CC(=O)N[C@H](C(=O)N1CCCC[C@@H]1C)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560249	220073630	/nfs/dbraw/zinc/07/36/30/220073630.db2.gz	KPRCPIQIAXHUQK-SWTDPAGASA-N	0	0	367.450	-0.355	1	30		FBEFRN
CC(=O)N[C@H](C(=O)N1CCC[C@@H](C)C1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560254	207466432	/nfs/dbraw/zinc/46/64/32/207466432.db2.gz	QGEKREBETACSPJ-CYDRSHDDSA-N	0	0	367.450	-0.498	1	30		FBEFRN
CC(=O)N[C@H](C(=O)N1CCC[C@H](C)C1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560255	220073170	/nfs/dbraw/zinc/07/31/70/220073170.db2.gz	QGEKREBETACSPJ-SWTDPAGASA-N	0	0	367.450	-0.498	1	30		FBEFRN
CC(=O)N[C@@H](C(=O)N1CCC(C)CC1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560257	204535537	/nfs/dbraw/zinc/53/55/37/204535537.db2.gz	GOKPULACKIFZQS-ZOBORPQBSA-N	0	0	367.450	-0.498	1	30		FBEFRN
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@@H]1C(=O)NO)C(N)=O	ZINC000013798398	211059291	/nfs/dbraw/zinc/05/92/91/211059291.db2.gz	LOSBOHMHLCTYGM-BJDJZHNGSA-N	0	0	354.407	-0.721	1	30		FBEFRN
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NO)C(N)=O	ZINC000013798401	220094692	/nfs/dbraw/zinc/09/46/92/220094692.db2.gz	LOSBOHMHLCTYGM-QCNOEVLYSA-N	0	0	354.407	-0.721	1	30		FBEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(C)=O)C(=O)NO)C(C)(C)C	ZINC000013802383	220096131	/nfs/dbraw/zinc/09/61/31/220096131.db2.gz	IIQIBWBQUSDCNG-FRRDWIJNSA-N	0	0	372.466	-0.064	1	30		FBEFRN
COc1ccc(S(=O)(=O)N2CCN(C(C)=O)C[C@H]2C(=O)NO)cc1	ZINC000013804616	220096051	/nfs/dbraw/zinc/09/60/51/220096051.db2.gz	YGXMCNARAMUPPX-ZDUSSCGKSA-N	0	0	357.388	-0.578	1	30		FBEFRN
CNC(=O)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1	ZINC000013835730	220097005	/nfs/dbraw/zinc/09/70/05/220097005.db2.gz	VLGURNLPQGCFIS-JOYOIKCWSA-N	0	0	372.403	-0.739	1	30		FBEFRN
CC(C)CC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)[C@@]1(CO)CO1)[C@@H](C)O	ZINC000013914808	560220942	/nfs/dbraw/zinc/22/09/42/560220942.db2.gz	CEWYDURMTVVVNH-ACXGAUJLSA-N	0	0	372.462	-0.241	1	30	in-vitro	FBEFRN
CC(C)CC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)[C@]1(CO)CO1)[C@@H](C)O	ZINC000013914810	560220918	/nfs/dbraw/zinc/22/09/18/560220918.db2.gz	CEWYDURMTVVVNH-ONUSSAAZSA-N	0	0	372.462	-0.241	1	30	in-vitro	FBEFRN
CC(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO)CO1)[C@@H](C)O	ZINC000013914812	560220907	/nfs/dbraw/zinc/22/09/07/560220907.db2.gz	CEWYDURMTVVVNH-SDCOAXJVSA-N	0	0	372.462	-0.241	1	30	in-vitro	FBEFRN
CC1=C(C#C[C@@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	ZINC000014587988	571712937	/nfs/dbraw/zinc/71/29/37/571712937.db2.gz	XIRQNNSWPUAAHR-UVHUXJCQSA-N	0	0	370.442	-0.308	1	30	endogenous,in-man	FBEFRN
CC1=C(C#C[C@H](C)O)C(C)(C)C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	ZINC000014587989	571712936	/nfs/dbraw/zinc/71/29/36/571712936.db2.gz	XIRQNNSWPUAAHR-GQFVLOQASA-N	0	0	370.442	-0.308	1	30	endogenous,in-man	FBEFRN
CC1=C(C#C[C@@H](C)O)C(C)(C)C[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	ZINC000014587990	571712854	/nfs/dbraw/zinc/71/28/54/571712854.db2.gz	XIRQNNSWPUAAHR-MXHBVKFQSA-N	0	0	370.442	-0.308	1	30	endogenous,in-man	FBEFRN
CC1=C(C#C[C@H](C)O)C(C)(C)C[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	ZINC000014587991	571712951	/nfs/dbraw/zinc/71/29/51/571712951.db2.gz	XIRQNNSWPUAAHR-WMSUDXNFSA-N	0	0	370.442	-0.308	1	30	endogenous,in-man	FBEFRN
CC1=C(C#C[C@@H](C)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)C[C@H](O)C1	ZINC000014587992	571712834	/nfs/dbraw/zinc/71/28/34/571712834.db2.gz	NVFMDEVKKYQMLD-UVHUXJCQSA-N	0	0	370.442	-0.308	1	30	endogenous,in-man	FBEFRN
CC1=C(C#C[C@H](C)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)C[C@H](O)C1	ZINC000014587993	571712909	/nfs/dbraw/zinc/71/29/09/571712909.db2.gz	NVFMDEVKKYQMLD-GQFVLOQASA-N	0	0	370.442	-0.308	1	30	endogenous,in-man	FBEFRN
CC1=C(C#C[C@@H](C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)C[C@H](O)C1	ZINC000014587994	571712887	/nfs/dbraw/zinc/71/28/87/571712887.db2.gz	NVFMDEVKKYQMLD-HGHSOQATSA-N	0	0	370.442	-0.308	1	30	endogenous,in-man	FBEFRN
CC1=C(C#C[C@H](C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)C[C@H](O)C1	ZINC000014587995	571713387	/nfs/dbraw/zinc/71/33/87/571713387.db2.gz	NVFMDEVKKYQMLD-RQNKTFBLSA-N	0	0	370.442	-0.308	1	30	endogenous,in-man	FBEFRN
C[C@]1(O)C[C@@]2(O)C=CC3=C(C(=O)c4cccc(O)c4C3=O)[C@@]2(O)C(=O)[C@@H]1O	ZINC000014689392	220129469	/nfs/dbraw/zinc/12/94/69/220129469.db2.gz	TVRZORMBTKRMAO-DSLXNQLJSA-N	0	0	372.329	-0.816	1	30		FBEFRN
C[C@@]1(O)C[C@]2(O)C=CC3=C(C(=O)c4cccc(O)c4C3=O)[C@@]2(O)C(=O)[C@@H]1O	ZINC000014689394	211099026	/nfs/dbraw/zinc/09/90/26/211099026.db2.gz	TVRZORMBTKRMAO-JCHJZTRSSA-N	0	0	372.329	-0.816	1	30		FBEFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1cc(F)cc(F)c1	ZINC000017215924	220211892	/nfs/dbraw/zinc/21/18/92/220211892.db2.gz	VJXVXULNRNTVSP-RRFJBIMHSA-N	0	0	364.304	-0.145	1	30		FBEFRN
O=C(C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccccc1	ZINC000017221584	220212296	/nfs/dbraw/zinc/21/22/96/220212296.db2.gz	MLHIXYLZGOZMAD-ARFHVFGLSA-N	0	0	356.334	-0.588	1	30		FBEFRN
Cc1ccc(C(=O)C#Cc2cn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1	ZINC000017221587	206746317	/nfs/dbraw/zinc/74/63/17/206746317.db2.gz	FYJARRVFXQLJQC-ZACQAIPSSA-N	0	0	370.361	-0.280	1	30		FBEFRN
Cc1ccc(C(=O)C#Cc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1	ZINC000017221590	206745096	/nfs/dbraw/zinc/74/50/96/206745096.db2.gz	FYJARRVFXQLJQC-BRWVUGGUSA-N	0	0	370.361	-0.280	1	30		FBEFRN
Cc1ccc(C(=O)C#Cc2cn([C@@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1	ZINC000017221592	220211928	/nfs/dbraw/zinc/21/19/28/220211928.db2.gz	FYJARRVFXQLJQC-BBWFWOEESA-N	0	0	370.361	-0.280	1	30		FBEFRN
Cc1ccccc1C(=O)C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000017221611	220212384	/nfs/dbraw/zinc/21/23/84/220212384.db2.gz	PVCLCZPXFXCJES-GVDBMIGSSA-N	0	0	370.361	-0.280	1	30		FBEFRN
N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000017259101	204654212	/nfs/dbraw/zinc/65/42/12/204654212.db2.gz	QWACLMFLANEADU-AIEDFZFUSA-N	0	0	352.412	-0.060	1	30		FBEFRN
N#Cc1cc2c(n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000017259105	220211329	/nfs/dbraw/zinc/21/13/29/220211329.db2.gz	QWACLMFLANEADU-NIFZNCRKSA-N	0	0	352.412	-0.060	1	30		FBEFRN
N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000017259109	211182946	/nfs/dbraw/zinc/18/29/46/211182946.db2.gz	QWACLMFLANEADU-AICCOOGYSA-N	0	0	352.412	-0.060	1	30		FBEFRN
N#Cc1cc2c(n([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000017259113	220212288	/nfs/dbraw/zinc/21/22/88/220212288.db2.gz	QWACLMFLANEADU-MRLBHPIUSA-N	0	0	352.412	-0.060	1	30		FBEFRN
Nc1nc(C#CCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000026375848	581095909	/nfs/dbraw/zinc/09/59/09/581095909.db2.gz	ACTXLGWFGGOOKX-WHTWZSQMSA-N	0	0	373.413	-0.048	1	30		FBEFRN
Nc1nc(C#CCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000026375849	581095956	/nfs/dbraw/zinc/09/59/56/581095956.db2.gz	ACTXLGWFGGOOKX-DQADVMEASA-N	0	0	373.413	-0.048	1	30		FBEFRN
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(I)c(N)nc1=O	ZINC000027978377	212012329	/nfs/dbraw/zinc/01/23/29/212012329.db2.gz	VREGLRAFNWMIBM-ZXFLCMHBSA-N	0	0	365.127	-0.763	1	30		FBEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCOC[C@@H]2C(=O)NO)cc1	ZINC000028525996	581093823	/nfs/dbraw/zinc/09/38/23/581093823.db2.gz	SEOIKBYFTLCBTF-CQSZACIVSA-N	0	0	354.384	-0.016	1	30		FBEFRN
CC(=O)N[C@H](C(=O)N1CCCCCC1)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029551760	581098609	/nfs/dbraw/zinc/09/86/09/581098609.db2.gz	ONDGAGSDFXOEEL-XUXIUFHCSA-N	0	0	367.450	-0.354	1	30		FBEFRN
CC(=O)N[C@@H](C(=O)N1CCCCCC1)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029551763	211514232	/nfs/dbraw/zinc/51/42/32/211514232.db2.gz	ONDGAGSDFXOEEL-XDQVBPFNSA-N	0	0	367.450	-0.354	1	30		FBEFRN
CC(=O)N[C@H](C(=O)N1CCCCC1)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029557110	581098690	/nfs/dbraw/zinc/09/86/90/581098690.db2.gz	KXLAIXDCJORWRT-CYDGBPFRSA-N	0	0	353.423	-0.744	1	30		FBEFRN
CC(=O)N[C@@H](C(=O)N1CCCCC1)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029557113	581098662	/nfs/dbraw/zinc/09/86/62/581098662.db2.gz	KXLAIXDCJORWRT-ZDEQEGDKSA-N	0	0	353.423	-0.744	1	30		FBEFRN
CCCC[C@@H](C)NC(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029558302	204902099	/nfs/dbraw/zinc/90/20/99/204902099.db2.gz	NOMJFSMWJGBHSB-QKGWFMCXSA-N	0	0	369.466	-0.061	1	30		FBEFRN
CCCC[C@H](C)NC(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029558306	204902689	/nfs/dbraw/zinc/90/26/89/204902689.db2.gz	NOMJFSMWJGBHSB-KLIAIHJMSA-N	0	0	369.466	-0.061	1	30		FBEFRN
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1cn[nH]c1	ZINC000029558915	220608819	/nfs/dbraw/zinc/60/88/19/220608819.db2.gz	NFKWBXMFQBYEHG-STQMWFEESA-N	0	0	361.427	-0.349	1	30		FBEFRN
CCCCN(CC)C(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029561143	204903048	/nfs/dbraw/zinc/90/30/48/204903048.db2.gz	VKKSNZSHSIVGSC-XDQVBPFNSA-N	0	0	369.466	-0.108	1	30		FBEFRN
CCCCN(C)C(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029561900	220608678	/nfs/dbraw/zinc/60/86/78/220608678.db2.gz	QEADWPXQYKXFEG-ZDEQEGDKSA-N	0	0	355.439	-0.498	1	30		FBEFRN
CC(=O)N[C@@H](C(=O)N1CCCC[C@H]1C)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029564360	581098702	/nfs/dbraw/zinc/09/87/02/581098702.db2.gz	KPRCPIQIAXHUQK-QKGWFMCXSA-N	0	0	367.450	-0.355	1	30		FBEFRN
CC(=O)N[C@@H](C(=O)N1CCCC[C@@H]1C)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029564364	211515900	/nfs/dbraw/zinc/51/59/00/211515900.db2.gz	KPRCPIQIAXHUQK-KLIAIHJMSA-N	0	0	367.450	-0.355	1	30		FBEFRN
CC(C)=NOC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000031861209	208020654	/nfs/dbraw/zinc/02/06/54/208020654.db2.gz	CUIQJIJPIXUCDY-QYVSTXNMSA-N	0	0	366.334	-0.423	1	30		FBEFRN
CC(=O)N[C@H](C(=O)N1CCCC[C@H]1C)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000033818969	581098665	/nfs/dbraw/zinc/09/86/65/581098665.db2.gz	KPRCPIQIAXHUQK-QJPDTAOJSA-N	0	0	367.450	-0.355	1	30		FBEFRN
CC(=O)N[C@H](C(=O)N1CCCC[C@@H]1C)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000033818970	581098720	/nfs/dbraw/zinc/09/87/20/581098720.db2.gz	KPRCPIQIAXHUQK-YGTGSIHKSA-N	0	0	367.450	-0.355	1	30		FBEFRN
C=CCc1cc2c(c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC)OCO2	ZINC000033832630	291021875	/nfs/dbraw/zinc/02/18/75/291021875.db2.gz	JWLMVCZLDCVNAM-HFVZKWEFSA-N	0	0	354.355	-0.333	1	30	biogenic,in-vitro	FBEFRN
C=C[C@H](O)c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	ZINC000033833889	291021877	/nfs/dbraw/zinc/02/18/77/291021877.db2.gz	MATKEAOBTGAMFZ-WKDOMPITSA-N	0	0	372.370	-0.898	1	30	biogenic,in-vitro	FBEFRN
Nc1ncnc2c1nc(C#Cc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000034065735	220754034	/nfs/dbraw/zinc/75/40/34/220754034.db2.gz	ZYEXHNHGCDESIU-XKLVTHTNSA-N	0	0	367.365	-0.580	1	30		FBEFRN
CCOC(=O)/C=C\C#C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000034075243	220754269	/nfs/dbraw/zinc/75/42/69/220754269.db2.gz	SMSZOVYYSNNBBI-YVVXWDDHSA-N	0	0	359.342	-0.850	1	30		FBEFRN
CC(=O)OC[C@H]1O[C@H](C#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000038288507	208200554	/nfs/dbraw/zinc/20/05/54/208200554.db2.gz	URSBDPDTERVBDN-NIFZNCRKSA-N	0	0	357.315	-0.364	1	30		FBEFRN
NOC(=O)CC[C@H]([NH3+])[C@@H](S)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040499162	205071871	/nfs/dbraw/zinc/07/18/71/205071871.db2.gz	XLAPBTNYCQVQPJ-DMDPSCGWSA-N	0	0	355.416	-0.379	1	30		FBEFRN
NOC(=O)CC[C@H]([NH3+])[C@H](S)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000040499163	205071831	/nfs/dbraw/zinc/07/18/31/205071831.db2.gz	XLAPBTNYCQVQPJ-LOWVWBTDSA-N	0	0	355.416	-0.379	1	30		FBEFRN
O=C1CN(CCO)C(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)N1	ZINC000040953809	205086863	/nfs/dbraw/zinc/08/68/63/205086863.db2.gz	GDCGEMUMBCVSSF-QGZVFWFLSA-N	0	0	358.375	-0.244	1	30		FBEFRN
O=C(N[C@H]1CCC[NH2+]CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]	ZINC000043206320	211789454	/nfs/dbraw/zinc/78/94/54/211789454.db2.gz	BIJYWYKVNVASSF-AXFHLTTASA-N	0	0	362.408	-0.752	1	30		FBEFRN
CC1=C[C@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@H]4C(C)(C)[C@@]4(O)[C@H](O)[C@@H](C)[C@@]23O)C1=O	ZINC000043409572	291022438	/nfs/dbraw/zinc/02/24/38/291022438.db2.gz	QGVLYPPODPLXMB-OAFKHOONSA-N	0	0	364.438	-0.070	1	30	biogenic,in-vitro	FBEFRN
CC1=C(C)C(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)=CC1=O	ZINC000043552725	211790385	/nfs/dbraw/zinc/79/03/85/211790385.db2.gz	HPXGDJAWVPOHBL-BFHYXJOUSA-N	0	0	362.338	-0.951	1	30		FBEFRN
COc1ccc(C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO)cc1	ZINC000045261949	205119285	/nfs/dbraw/zinc/11/92/85/205119285.db2.gz	UENCUNWFGNLXJO-NSHDSACASA-N	0	0	368.350	-0.825	1	30		FBEFRN
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NO	ZINC000045285662	205119769	/nfs/dbraw/zinc/11/97/69/205119769.db2.gz	IEJUAGSJJDOOMV-JTQLQIEISA-N	0	0	372.769	-0.180	1	30		FBEFRN
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NO	ZINC000045298816	205119281	/nfs/dbraw/zinc/11/92/81/205119281.db2.gz	BNQZAXKADGKQEB-JTQLQIEISA-N	0	0	372.769	-0.180	1	30		FBEFRN
COc1ccccc1C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO	ZINC000045300905	205120404	/nfs/dbraw/zinc/12/04/04/205120404.db2.gz	XVDZEYZSVKHSDM-JTQLQIEISA-N	0	0	368.350	-0.825	1	30		FBEFRN
COc1cccc(C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)NO)c1	ZINC000045300907	205120124	/nfs/dbraw/zinc/12/01/24/205120124.db2.gz	PVJVPKMFOHVNJM-NSHDSACASA-N	0	0	368.350	-0.825	1	30		FBEFRN
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)NO	ZINC000045320425	208328665	/nfs/dbraw/zinc/32/86/65/208328665.db2.gz	OARHWELPMDWQQF-NSHDSACASA-N	0	0	352.351	-0.905	1	30		FBEFRN
COC(=O)COC(=O)[C@H](C)N=CC=CN[C@@H](C)C(=O)OCC(=O)OC	ZINC000045339505	208330932	/nfs/dbraw/zinc/33/09/32/208330932.db2.gz	HBRHLKBKYISHKZ-GHAPDDNBSA-N	0	0	358.347	-0.630	1	30		FBEFRN
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS)C(N)=O	ZINC000049014418	205166828	/nfs/dbraw/zinc/16/68/28/205166828.db2.gz	WRHJFFOISOHSTM-JSGCOSHPSA-N	0	0	353.444	-0.025	1	30		FBEFRN
C=CCN(CC=C)C(=O)[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049015151	221016752	/nfs/dbraw/zinc/01/67/52/221016752.db2.gz	IECBMMQAIFSRTH-BUWBCJGYSA-N	0	0	360.374	-0.772	1	30		FBEFRN
OC[C@H]1O[C@H](n2cnc3c2ncnc3C#Cc2ccccc2)[C@H](O)[C@@H]1O	ZINC000049017937	221017139	/nfs/dbraw/zinc/01/71/39/221017139.db2.gz	GKUNKURJHAEOAS-IIVZCXTMSA-N	0	0	352.350	-0.162	1	30		FBEFRN
CCC(CC)N=Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049032366	205167817	/nfs/dbraw/zinc/16/78/17/205167817.db2.gz	SEINCPJBLWFSNG-PYUPQCDSSA-N	0	0	365.394	-0.392	1	30		FBEFRN
CCCC(C)N=Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049032520	221018090	/nfs/dbraw/zinc/01/80/90/221018090.db2.gz	ZTDUZAAXQJEJCD-SEXAZZEZSA-N	0	0	365.394	-0.392	1	30		FBEFRN
C[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(C)C(=O)C=C3[C@]4(C)O[C@@H]4C(=O)[C@@H](O)[C@]3(C)[C@H]1[C@H]2O	ZINC000049033821	205167802	/nfs/dbraw/zinc/16/78/02/205167802.db2.gz	KKGVDBBMEXXFGZ-YJZCJHJASA-N	0	0	362.378	-0.222	1	30		FBEFRN
C[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(C)C(=O)C[C@@]3(O)C(C)CC(=O)C(=O)[C@]3(C)[C@H]1[C@H]2O	ZINC000049033823	221017669	/nfs/dbraw/zinc/01/76/69/221017669.db2.gz	FQVPJGXCVDLDQQ-SXIYMSMZSA-N	0	0	364.394	-0.239	1	30		FBEFRN
CCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](CNC=O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049109705	221019739	/nfs/dbraw/zinc/01/97/39/221019739.db2.gz	IVSJENRDNXAYOZ-PRBJMDPQSA-N	0	0	374.401	-0.685	1	30		FBEFRN
CC1CC(=O)C(=O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H]3[C@@H](C)[C@H](O)[C@H](O)[C@H]2[C@@]13C	ZINC000049774800	291022434	/nfs/dbraw/zinc/02/24/34/291022434.db2.gz	KBBRVTNGCNCUCX-RCYJEJJHSA-N	0	0	366.410	-0.591	1	30	biogenic,in-vitro	FBEFRN
CO[C@@H]1CC[C@](C)(O)C(C(=O)[C@]2(C)NC(=O)CC[C@H](N)C(=O)O2)C1=O	ZINC000053687153	205194787	/nfs/dbraw/zinc/19/47/87/205194787.db2.gz	ARGXGIGYPLWLFT-XMGBLKMYSA-N	0	0	356.375	-0.576	1	30		FBEFRN
C#CCn1nnc2cc3c(cc2c1=O)ncn([C@H](C)Cn1ncnn1)c3=O	ZINC000059185042	210076614	/nfs/dbraw/zinc/07/66/14/210076614.db2.gz	DLCQUUUSOSDMRL-SNVBAGLBSA-N	0	0	363.341	-0.618	1	30		FBEFRN
C=CCn1nnc2cc3c(cc2c1=O)nnn([C@H](C)Cn1ncnn1)c3=O	ZINC000059185955	221125794	/nfs/dbraw/zinc/12/57/94/221125794.db2.gz	MFHVIFQYBAEJTO-SECBINFHSA-N	0	0	366.345	-0.670	1	30		FBEFRN
CC(C)C[C@H](NC(=O)[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)NO	ZINC000062146796	212029158	/nfs/dbraw/zinc/02/91/58/212029158.db2.gz	WWWRDGWUZBSDDZ-XQQFMLRXSA-N	0	0	354.363	-0.008	1	30		FBEFRN
Cc1nc2c(c(=O)n(C)c(=O)n2C)c2c1C(=O)C(N1CCOCC1)=CC2=O	ZINC000064446610	221145903	/nfs/dbraw/zinc/14/59/03/221145903.db2.gz	HTCXIUWBWWFYIK-UHFFFAOYSA-N	0	0	370.365	-0.464	1	30		FBEFRN
CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000064447309	221146167	/nfs/dbraw/zinc/14/61/67/221146167.db2.gz	LHWNEDABKKCTIO-XUYIYWCOSA-N	0	0	357.407	-0.159	1	30		FBEFRN
Cn1c(=O)c2c(ncc3c2C(=O)C=C(N2CCOCC2)C3=O)n(C)c1=O	ZINC000064453548	221146394	/nfs/dbraw/zinc/14/63/94/221146394.db2.gz	ZBDGDBWXSYAIKT-UHFFFAOYSA-N	0	0	356.338	-0.773	1	30		FBEFRN
C=C[C@@H](O)c1cc(OC)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	ZINC000070455463	291021880	/nfs/dbraw/zinc/02/18/80/291021880.db2.gz	MATKEAOBTGAMFZ-PELBVDOCSA-N	0	0	372.370	-0.898	1	30	biogenic,in-vitro	FBEFRN
Nc1nc(Cl)c(C#CC2N=CC=N2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1	ZINC000073224179	210065384	/nfs/dbraw/zinc/06/53/84/210065384.db2.gz	CDUCSMOXTTUQKZ-QNKRVWAESA-N	0	0	364.793	-0.941	1	30		FBEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C(=O)[C@@]3(O)[C@@H]2O	ZINC000085540920	291021342	/nfs/dbraw/zinc/02/13/42/291021342.db2.gz	YCJQKTJYPZVQBL-HNFQCVOZSA-N	0	0	362.422	-0.029	1	30	biogenic,in-vitro	FBEFRN
C=CCc1ccc(O[C@H]2O[C@H]([C@@H](O)CCCO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000085592246	291021878	/nfs/dbraw/zinc/02/18/78/291021878.db2.gz	SFAQNTYGLDIPHB-WEVKCVHISA-N	0	0	354.399	-0.265	1	30	biogenic,in-vitro	FBEFRN
C=C[C@]12COC(=O)C[C@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@H](OC(=O)C(=C)CO)[C@@H]2O	ZINC000095486101	291021876	/nfs/dbraw/zinc/02/18/76/291021876.db2.gz	JQXJIDJQEDNOMJ-QHEBUHEBSA-N	0	0	364.350	-0.346	1	30	biogenic,in-vitro	FBEFRN
C=C[C@]12COC(=O)C(=C)[C@H]1[C@@H]1OC(=O)C[C@H]1[C@H](OC(=O)CCO)[C@@H]2O	ZINC000095486102	291021885	/nfs/dbraw/zinc/02/18/85/291021885.db2.gz	YDUDBMWXLIVMOD-GQENQYNKSA-N	0	0	352.339	-0.512	1	30	biogenic,in-vitro	FBEFRN
C(=NNC1=NCCCN1)c1cn2cc(C=NNC3=NCCCN3)ccc2n1	ZINC000095544191	209078966	/nfs/dbraw/zinc/07/89/66/209078966.db2.gz	TVAJPNYGKMYCRW-GIUJBALDSA-N	0	0	366.433	-0.120	1	30		FBEFRN
CC1=CC(=O)[C@@]2(O)[C@]3(C)[C@@H]4C(=O)[C@@]2(O)[C@@]2(C)[C@@H]5CC(=O)O[C@H](C[C@@]132)[C@]45CO	ZINC000095593940	209083093	/nfs/dbraw/zinc/08/30/93/209083093.db2.gz	QUDGSOQXSJGXMH-HDFMWDNXSA-N	0	0	374.389	-0.483	1	30		FBEFRN
CC(=O)OC[C@H]1O[C@@H](O[C@@H](C#N)c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000095909269	291021881	/nfs/dbraw/zinc/02/18/81/291021881.db2.gz	NIVXKMKLZUXGSY-RCZWDNKTSA-N	0	0	353.327	-0.656	1	30	biogenic,in-vitro	FBEFRN
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@@H]5[C@]3(CO[C@@]54C)[C@H](O)C[C@@H]12	ZINC000095910051	291022432	/nfs/dbraw/zinc/02/24/32/291022432.db2.gz	FNBJCARFLWAAPK-MJTBGFFTSA-N	0	0	364.394	-0.429	1	30	biogenic,in-vitro	FBEFRN
CC1CC(=O)C(=O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@@]13C	ZINC000095913310	291021903	/nfs/dbraw/zinc/02/19/03/291021903.db2.gz	KBBRVTNGCNCUCX-ULDUVMRGSA-N	0	0	366.410	-0.591	1	30	biogenic,in-vitro	FBEFRN
C=CCc1cc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1OC)OCO2	ZINC000095914268	291021333	/nfs/dbraw/zinc/02/13/33/291021333.db2.gz	TUDSCAUWKFENRC-GUFWIUQMSA-N	0	0	370.354	-0.669	1	30	biogenic,in-vitro	FBEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12[C@H](C(=O)[C@@]3(O)[C@H]1O)C(C)(C)CC[C@@H]2O	ZINC000095914891	291021314	/nfs/dbraw/zinc/02/13/14/291021314.db2.gz	DKCVBBVKNKWOEQ-KWCDGWPGSA-N	0	0	362.422	-0.029	1	30	biogenic,in-vitro	FBEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C(=O)[C@@]3(O)[C@H]2O	ZINC000095918986	291021326	/nfs/dbraw/zinc/02/13/26/291021326.db2.gz	YCJQKTJYPZVQBL-RSDQRAIZSA-N	0	0	362.422	-0.029	1	30	biogenic,in-vitro	FBEFRN
O=C(N[C@@H]1CCC[NH2+]CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]	ZINC000096168569	222066093	/nfs/dbraw/zinc/06/60/93/222066093.db2.gz	BIJYWYKVNVASSF-MXWKQRLJSA-N	0	0	362.408	-0.752	1	30		FBEFRN
C[NH+]1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])CC1	ZINC000096168570	209129962	/nfs/dbraw/zinc/12/99/62/209129962.db2.gz	CHULEIUYGBCUPR-MNOVXSKESA-N	0	0	362.408	-0.800	1	30		FBEFRN
O=C(NCC1CC[NH2+]CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]	ZINC000096168589	205844981	/nfs/dbraw/zinc/84/49/81/205844981.db2.gz	DSIOHNDCLFKUPP-MNOVXSKESA-N	0	0	362.408	-0.895	1	30		FBEFRN
CN(C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-])C1CC[NH2+]CC1	ZINC000096168598	222066563	/nfs/dbraw/zinc/06/65/63/222066563.db2.gz	MUCJIRYYFHQWJE-MNOVXSKESA-N	0	0	362.408	-0.800	1	30		FBEFRN
C[C@H](N)C(=O)OC[C@H]1S[C@@H](CC=O)S[C@H]1COC(=O)[C@H](C)N	ZINC000096889920	222136749	/nfs/dbraw/zinc/13/67/49/222136749.db2.gz	UXLMUBXOLPERJB-MFDAYCCISA-N	0	0	350.462	-0.101	1	30		FBEFRN
N#Cc1c(N2CCOCC2)nn2c1nc(N)c(C#N)c2N1CCOCC1	ZINC000096928788	132226606	/nfs/dbraw/zinc/22/66/06/132226606.db2.gz	PULINRDQUUPKNO-UHFFFAOYSA-N	0	0	354.374	-0.272	1	30		FBEFRN
C=C1C(=O)C(N2CC2)=C([C@@H](COC(N)=O)OCCOC)C(=O)C1N1CC1	ZINC000100840768	222255715	/nfs/dbraw/zinc/25/57/15/222255715.db2.gz	YQYCBFXHTRIJLX-LLVKDONJSA-N	0	0	365.386	-0.576	1	30		FBEFRN
C=C1C(=O)C(N2CC2)=C([C@H](COC(N)=O)OCCOC)C(=O)C1N1CC1	ZINC000100840769	209219583	/nfs/dbraw/zinc/21/95/83/209219583.db2.gz	YQYCBFXHTRIJLX-NSHDSACASA-N	0	0	365.386	-0.576	1	30		FBEFRN
CC(O)=CC(=O)C=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000101510617	222277972	/nfs/dbraw/zinc/27/79/72/222277972.db2.gz	LOIMFMZFYGFBJX-BAXPDFHCSA-N	0	0	366.366	-0.091	1	30		FBEFRN
CO[C@@H]1CC[C@](C)(O)C(C(=O)[C@@]2(C)NC(=O)CC[C@H](N)C(=O)O2)C1=O	ZINC000101716338	222282574	/nfs/dbraw/zinc/28/25/74/222282574.db2.gz	ARGXGIGYPLWLFT-HAHWHCPGSA-N	0	0	356.375	-0.576	1	30		FBEFRN
CC(=O)O[C@@H]1C[C@@H](O)[C@H]2O[C@@H]3CC(C)C(=O)C(=O)[C@]3(CO)[C@]1(C)[C@@]21CO1	ZINC000103213841	205988954	/nfs/dbraw/zinc/98/89/54/205988954.db2.gz	LNISAMDQAWTXQV-DUFIIWHPSA-N	0	0	368.382	-0.906	1	30		FBEFRN
Cc1ccc(S(=O)(=O)NNC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	ZINC000103238323	222327555	/nfs/dbraw/zinc/32/75/55/222327555.db2.gz	OWIWHLSBDBNOIT-OVCLIPMQSA-N	0	0	352.372	-0.074	1	30		FBEFRN
C[n+]1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)[O-])cc1	ZINC000103260678	209251004	/nfs/dbraw/zinc/25/10/04/209251004.db2.gz	UPMIKKMJEYJTAE-MNOVXSKESA-O	0	0	357.368	-0.547	1	30		FBEFRN
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)C(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12	ZINC000103554607	291021317	/nfs/dbraw/zinc/02/13/17/291021317.db2.gz	ODOLSLCRPOVOQI-WDFGKUTFSA-N	0	0	366.410	-0.591	1	30	biogenic,in-vitro	FBEFRN
C[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(C)C(=O)[C@H](O)[C@@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@H]1[C@H]2O	ZINC000103557305	291021897	/nfs/dbraw/zinc/02/18/97/291021897.db2.gz	YDFWBQALFJSIRX-CRNJJDOWSA-N	0	0	364.394	-0.383	1	30	biogenic,in-vitro	FBEFRN
O=C(/C=N/[O-])Nc1ccc[n+](CC[n+]2cccc(NC(=O)/C=N/[O-])c2)c1	ZINC000169348197	222565323	/nfs/dbraw/zinc/56/53/23/222565323.db2.gz	NJGIMKGMVJUETG-UHFFFAOYSA-P	0	0	358.358	-0.241	1	30		FBEFRN
N#Cc1cc2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000263606419	223075446	/nfs/dbraw/zinc/07/54/46/223075446.db2.gz	QWACLMFLANEADU-CAEXGNQWSA-N	0	0	352.412	-0.060	1	30		FBEFRN
N#Cc1cc2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000263606420	210006874	/nfs/dbraw/zinc/00/68/74/210006874.db2.gz	QWACLMFLANEADU-QKGCVVFFSA-N	0	0	352.412	-0.060	1	30		FBEFRN
N#Cc1cc2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	ZINC000263606421	223075570	/nfs/dbraw/zinc/07/55/70/223075570.db2.gz	QWACLMFLANEADU-XLWJZTARSA-N	0	0	352.412	-0.060	1	30		FBEFRN
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@H]4C(C)(C)[C@@]4(O)[C@@H](O)[C@H](C)[C@@]23O)C1=O	ZINC000205457430	484411058	/nfs/dbraw/zinc/41/10/58/484411058.db2.gz	QGVLYPPODPLXMB-CBGRNYOOSA-N	0	0	364.438	-0.070	2	30		FBEFRN