smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
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	ZINC000004019716	560193236	/nfs/dbraw/zinc/19/32/36/560193236.db2.gz	XIYOPDCBBDCGOE-IWVLMIASSA-N	0	0	442.424	-0.595	40	30	in-vitro	IBEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3nc(N)[nH]c4=O)[C@@H](O)[C@H]2O)cc1	ZINC000004743778	525624026	/nfs/dbraw/zinc/62/40/26/525624026.db2.gz	ABXIVLODWQEOCW-QOFRNUMZSA-N	0	0	437.434	-0.965	40	30		IBEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c3nc(N)[nH]c4=O)[C@@H](O)[C@H]2O)cc1	ZINC000004743780	556009217	/nfs/dbraw/zinc/00/92/17/556009217.db2.gz	ABXIVLODWQEOCW-RKOGSIPDSA-N	0	0	437.434	-0.965	40	30		IBEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3nc(N)[nH]c4=O)[C@@H](O)[C@@H]2O)cc1	ZINC000004743782	556009210	/nfs/dbraw/zinc/00/92/10/556009210.db2.gz	ABXIVLODWQEOCW-YGSHXTJESA-N	0	0	437.434	-0.965	40	30		IBEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c3nc(N)[nH]c4=O)[C@@H](O)[C@@H]2O)cc1	ZINC000004743783	556009144	/nfs/dbraw/zinc/00/91/44/556009144.db2.gz	ABXIVLODWQEOCW-YPHNTLSLSA-N	0	0	437.434	-0.965	40	30		IBEBRN
COC(=O)CC(=O)C(=C[C@H](C=CC(C(=O)CC(=O)OC)C(=O)OC)OC)C(=O)OC	ZINC000004976461	522922271	/nfs/dbraw/zinc/92/22/71/522922271.db2.gz	VMRFQDYLMWLRFH-LNIRSKJLSA-N	0	0	428.390	-0.145	40	30		IBEBRN
COc1cc(C=NNc2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O	ZINC000008740517	568927015	/nfs/dbraw/zinc/92/70/15/568927015.db2.gz	BQDDVTMGVMIQMR-HRHXGESTSA-N	0	0	431.409	-0.820	40	30		IBEBRN
COc1cc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O	ZINC000008740518	568926931	/nfs/dbraw/zinc/92/69/31/568926931.db2.gz	BQDDVTMGVMIQMR-BPCXSFBWSA-N	0	0	431.409	-0.820	40	30		IBEBRN
COc1cc(C=NNc2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc1O	ZINC000008740519	568926979	/nfs/dbraw/zinc/92/69/79/568926979.db2.gz	BQDDVTMGVMIQMR-GEYFKMQXSA-N	0	0	431.409	-0.820	40	30		IBEBRN
COc1cc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc1O	ZINC000008740520	568926971	/nfs/dbraw/zinc/92/69/71/568926971.db2.gz	BQDDVTMGVMIQMR-DCEWSRMLSA-N	0	0	431.409	-0.820	40	30		IBEBRN
CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)O)C[C@H]1C)C2=O	ZINC000008952521	569489984	/nfs/dbraw/zinc/48/99/84/569489984.db2.gz	MPJBVZKNLCGQHF-YLRKQKNVSA-N	0	0	441.477	-0.254	40	30	biogenic	IBEBRN
CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@H](C)O)C[C@@H]1C)C2=O	ZINC000008952733	519758160	/nfs/dbraw/zinc/75/81/60/519758160.db2.gz	MPJBVZKNLCGQHF-XVIKQZNXSA-N	0	0	441.477	-0.254	40	30	biogenic	IBEBRN
COc1ccc(C=NNc2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1OC	ZINC000008964846	568927603	/nfs/dbraw/zinc/92/76/03/568927603.db2.gz	VXUKDVBPBWVORY-DOGBCNCTSA-N	0	0	445.436	-0.517	40	30		IBEBRN
COc1ccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1OC	ZINC000008964847	568927450	/nfs/dbraw/zinc/92/74/50/568927450.db2.gz	VXUKDVBPBWVORY-UUYOQAHCSA-N	0	0	445.436	-0.517	40	30		IBEBRN
COc1ccc(C=NNc2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1OC	ZINC000008964848	568927581	/nfs/dbraw/zinc/92/75/81/568927581.db2.gz	VXUKDVBPBWVORY-UZNLVSKRSA-N	0	0	445.436	-0.517	40	30		IBEBRN
COc1ccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1OC	ZINC000008964849	568927443	/nfs/dbraw/zinc/92/74/43/568927443.db2.gz	VXUKDVBPBWVORY-VDUIDDSZSA-N	0	0	445.436	-0.517	40	30		IBEBRN
C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC1=O	ZINC000013493208	562990864	/nfs/dbraw/zinc/99/08/64/562990864.db2.gz	GNYCTMYOHGBSBI-SVZOTFJBSA-N	0	0	436.509	-0.596	40	30	biogenic,in-vitro	IBEBRN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000016186380	1070839852	/nfs/dbraw/zinc/83/98/52/1070839852.db2.gz	JAGIARWKUGPFTQ-FJKURUNVSA-N	0	0	429.437	-0.757	40	30		IBEBRN
Nc1nc2c(nc(N=NCc3ccc(Cl)cc3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000016400369	527560081	/nfs/dbraw/zinc/56/00/81/527560081.db2.gz	FIKOHCXMIJHPKI-OLKCEGBKSA-N	0	0	435.828	-0.587	40	30		IBEBRN
Nc1nc2c(nc(N=NCc3ccc(Cl)cc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000016400372	557473616	/nfs/dbraw/zinc/47/36/16/557473616.db2.gz	FIKOHCXMIJHPKI-VNPVFVFSSA-N	0	0	435.828	-0.587	40	30		IBEBRN
Nc1nc2c(nc(N=NCc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000016400375	557473581	/nfs/dbraw/zinc/47/35/81/557473581.db2.gz	FIKOHCXMIJHPKI-VKKBSOFDSA-N	0	0	435.828	-0.587	40	30		IBEBRN
O=c1[nH]cnc2c1nc(N=NCc1c[nH]c3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000016525316	527446470	/nfs/dbraw/zinc/44/64/70/527446470.db2.gz	PQLLPXFBPVTMJG-SHMWZWEKSA-N	0	0	425.405	-0.342	40	30		IBEBRN
COC(=O)CC(=O)C(=C[C@H](C=CC(C(=O)CC(=O)OC)C(=O)OC)OC)C(=O)OC	ZINC000017380398	522922855	/nfs/dbraw/zinc/92/28/55/522922855.db2.gz	VMRFQDYLMWLRFH-KKSHWXSCSA-N	0	0	428.390	-0.145	40	30		IBEBRN
COC(=O)CC(=O)C(=C[C@H](C=CC(C(=O)CC(=O)OC)C(=O)OC)OC)C(=O)OC	ZINC000017380400	522921294	/nfs/dbraw/zinc/92/12/94/522921294.db2.gz	VMRFQDYLMWLRFH-YWGYUWMUSA-N	0	0	428.390	-0.145	40	30		IBEBRN
COC(=O)CC(=O)C(=C[C@H](C=CC(C(=O)CC(=O)OC)C(=O)OC)OC)C(=O)OC	ZINC000017380402	556676929	/nfs/dbraw/zinc/67/69/29/556676929.db2.gz	VMRFQDYLMWLRFH-XGXVKPJBSA-N	0	0	428.390	-0.145	40	30		IBEBRN
Cn1c(N)c(/N=C/c2ccc(/C=N\c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(=O)n(C)c1=O	ZINC000017380923	556677183	/nfs/dbraw/zinc/67/71/83/556677183.db2.gz	DSADGFUQJSFURJ-NFXRTZMGSA-N	0	0	438.448	-0.853	40	30		IBEBRN
CCOc1ccc(C=NNc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)c1	ZINC000018996668	556691371	/nfs/dbraw/zinc/69/13/71/556691371.db2.gz	TWEGSIZLJUEXBT-UDAWVJFNSA-N	0	0	446.420	-0.719	40	30		IBEBRN
COC(=O)NN1C(C)=C(C(=O)OC)C2(C#N)C(C(=O)OC)=C(C)N(NC(=O)OC)C12N	ZINC000031829838	556526856	/nfs/dbraw/zinc/52/68/56/556526856.db2.gz	IBLURSXSSOWVCQ-UHFFFAOYSA-N	0	0	438.397	-0.824	40	30		IBEBRN
Nc1nc2c(nc(N=NCc3ccc(Cl)cc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000035183226	555953812	/nfs/dbraw/zinc/95/38/12/555953812.db2.gz	FIKOHCXMIJHPKI-DEAAXSDISA-N	0	0	435.828	-0.587	40	30		IBEBRN
Nc1nc2c(nc(N=NCc3ccc(Cl)cc3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000035183227	555961957	/nfs/dbraw/zinc/96/19/57/555961957.db2.gz	FIKOHCXMIJHPKI-UNJBAXBOSA-N	0	0	435.828	-0.587	40	30		IBEBRN
CCOc1ccc(CN=Nc2nc3c(nc[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1O	ZINC000035188411	555985184	/nfs/dbraw/zinc/98/51/84/555985184.db2.gz	JNCRHPSBJBTLRV-RENLKTSBSA-N	0	0	446.420	-0.719	40	30		IBEBRN
CCOc1ccc(CN=Nc2nc3c(nc[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1O	ZINC000035188413	555985219	/nfs/dbraw/zinc/98/52/19/555985219.db2.gz	JNCRHPSBJBTLRV-RCQJPXFLSA-N	0	0	446.420	-0.719	40	30		IBEBRN
CCOc1ccc(CN=Nc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1O	ZINC000035188416	555985227	/nfs/dbraw/zinc/98/52/27/555985227.db2.gz	JNCRHPSBJBTLRV-GXBZQVFASA-N	0	0	446.420	-0.719	40	30		IBEBRN
CCOc1ccc(CN=Nc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1O	ZINC000035188417	555985277	/nfs/dbraw/zinc/98/52/77/555985277.db2.gz	JNCRHPSBJBTLRV-GEYPVCLCSA-N	0	0	446.420	-0.719	40	30		IBEBRN
COC(=O)CC/C(=N/NC(N/N=C(/CCC(=O)OC)C(=O)OC)SC)C(=O)OC	ZINC000035193486	522922917	/nfs/dbraw/zinc/92/29/17/522922917.db2.gz	WTOJWFFEZYXFKN-IWSCKCOWSA-N	0	0	434.471	-0.223	40	30		IBEBRN
C=C(C(=O)O[C@H]1C[C@]2(C)[C@@H]([C@H](C=O)CC[C@@H]2O)[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	ZINC000035271191	518585380	/nfs/dbraw/zinc/58/53/80/518585380.db2.gz	KCSPYQSCNFOIII-ZNAWXKKSSA-N	0	0	426.462	-0.490	40	30	biogenic,in-vitro	IBEBRN
C=C(C(=O)O[C@H]1C[C@@]2(C)[C@@H]([C@H](C=O)CC[C@@H]2O)[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	ZINC000035271195	518585254	/nfs/dbraw/zinc/58/52/54/518585254.db2.gz	KCSPYQSCNFOIII-ZMKDQOJFSA-N	0	0	426.462	-0.490	40	30	biogenic,in-vitro	IBEBRN
C=C(C(=O)O[C@@H]1C[C@]2(C)[C@@H]([C@H](C=O)CC[C@@H]2O)[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	ZINC000035271200	518585233	/nfs/dbraw/zinc/58/52/33/518585233.db2.gz	KCSPYQSCNFOIII-GGFVXSDCSA-N	0	0	426.462	-0.490	40	30	biogenic,in-vitro	IBEBRN
C=C(C(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@H](C=O)CC[C@@H]2O)[C@@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	ZINC000035271203	518585445	/nfs/dbraw/zinc/58/54/45/518585445.db2.gz	KCSPYQSCNFOIII-PDYMLDEMSA-N	0	0	426.462	-0.490	40	30	biogenic,in-vitro	IBEBRN
COc1ccc(S(=O)(=O)N=C2NCN(CCCN3CCOCC3)CN2)cc1OC	ZINC000040387051	525052472	/nfs/dbraw/zinc/05/24/72/525052472.db2.gz	UDWKCRZLFIYPBF-UHFFFAOYSA-N	0	0	427.527	-0.119	40	30		IBEBRN
O=S(=O)(N=C1NCN(CCCN2CCOCC2)CN1)c1cccc2nsnc21	ZINC000040387478	527206240	/nfs/dbraw/zinc/20/62/40/527206240.db2.gz	KZQGWDFGGIZLLF-UHFFFAOYSA-N	0	0	425.540	-0.132	40	30		IBEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]2NC(=N)N([N+](=O)[O-])[C@@]21OS(C)(=O)=O	ZINC000050446925	524022675	/nfs/dbraw/zinc/02/26/75/524022675.db2.gz	KNKRCSCHQHNYJW-ADTJTSRMSA-N	0	0	444.422	-0.455	40	30		IBEBRN
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]2NC(=N)N([N+](=O)[O-])[C@@]21OS(C)(=O)=O	ZINC000050446926	523778465	/nfs/dbraw/zinc/77/84/65/523778465.db2.gz	KNKRCSCHQHNYJW-GNVXKGRQSA-N	0	0	444.422	-0.455	40	30		IBEBRN
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@@H](C#N)[C@H]3C[C@H]4[C@H]5OCCN5[C@H]2[C@@H]1[C@H]4N3C	ZINC000066147875	568795049	/nfs/dbraw/zinc/79/50/49/568795049.db2.gz	KDWXMIJUXUSUMZ-APVGYYMTSA-N	0	0	426.473	-0.965	40	30	in-vitro	IBEBRN
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@@H](C#N)[C@H]3C[C@H]4[C@H]5OCCN5[C@@H]2[C@@H]1[C@H]4N3C	ZINC000066147878	568794920	/nfs/dbraw/zinc/79/49/20/568794920.db2.gz	KDWXMIJUXUSUMZ-ZEVRFQOOSA-N	0	0	426.473	-0.965	40	30	in-vitro	IBEBRN
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@@H](C#N)[C@H]3C[C@H]4[C@H]5OCCN5[C@H]2[C@H]1[C@H]4N3C	ZINC000066147881	522649415	/nfs/dbraw/zinc/64/94/15/522649415.db2.gz	KDWXMIJUXUSUMZ-RKMDEDHESA-N	0	0	426.473	-0.965	40	30	in-vitro	IBEBRN
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](CO)N1[C@@H](C#N)[C@H]3C[C@H]4[C@H]5OCCN5[C@@H]2[C@H]1[C@H]4N3C	ZINC000066147884	522650029	/nfs/dbraw/zinc/65/00/29/522650029.db2.gz	KDWXMIJUXUSUMZ-NUBPUNAMSA-N	0	0	426.473	-0.965	40	30	in-vitro	IBEBRN
COC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC	ZINC000077285147	523201262	/nfs/dbraw/zinc/20/12/62/523201262.db2.gz	KUJDHYOKKOEQDI-QWRGUYRKSA-N	0	0	435.499	-0.463	40	30	in-vitro	IBEBRN
Nc1ncnc2c1nc(NN=Cc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000085879947	527575839	/nfs/dbraw/zinc/57/58/39/527575839.db2.gz	VGDHNEMIDQJOIQ-VGKAJPLXSA-N	0	0	430.381	-0.626	40	30		IBEBRN
Nc1ncnc2c1nc(NN=Cc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000085879954	527576631	/nfs/dbraw/zinc/57/66/31/527576631.db2.gz	VGDHNEMIDQJOIQ-BSYMZFDZSA-N	0	0	430.381	-0.626	40	30		IBEBRN
Nc1ncnc2c1nc(NN=Cc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000085879957	527576442	/nfs/dbraw/zinc/57/64/42/527576442.db2.gz	VGDHNEMIDQJOIQ-YGFHNYTESA-N	0	0	430.381	-0.626	40	30		IBEBRN
Nc1ncnc2c1nc(NN=Cc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000085879962	527576624	/nfs/dbraw/zinc/57/66/24/527576624.db2.gz	VGDHNEMIDQJOIQ-VDTYJOMKSA-N	0	0	430.381	-0.626	40	30		IBEBRN
CC(C)(C)OC(=O)N[C@@H](CC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O	ZINC000100362584	557258989	/nfs/dbraw/zinc/25/89/89/557258989.db2.gz	YEYPLKFPWSOXOK-VIFPVBQESA-N	0	0	427.366	-0.516	40	30		IBEBRN
CC(C)(C)OC(=O)N[C@H](CCC(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O	ZINC000100362611	557258926	/nfs/dbraw/zinc/25/89/26/557258926.db2.gz	JZPUCCDOHQIGSG-SNVBAGLBSA-N	0	0	441.393	-0.126	40	30		IBEBRN
Cn1c(N)c(/N=C\c2ccc(/C=N\c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(=O)n(C)c1=O	ZINC000104077350	527072132	/nfs/dbraw/zinc/07/21/32/527072132.db2.gz	DSADGFUQJSFURJ-RJVPWCEXSA-N	0	0	438.448	-0.853	40	30		IBEBRN
Cn1c(N)c(/N=C/c2ccc(/C=N/c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(=O)n(C)c1=O	ZINC000104077355	557319869	/nfs/dbraw/zinc/31/98/69/557319869.db2.gz	DSADGFUQJSFURJ-WDBPGAOMSA-N	0	0	438.448	-0.853	40	30		IBEBRN
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	ZINC000109562088	569262544	/nfs/dbraw/zinc/26/25/44/569262544.db2.gz	RPRXAHFLWOCXQL-AKNGSSGZSA-N	0	0	444.440	-0.504	40	30		IBEBRN
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]12	ZINC000225453389	560043592	/nfs/dbraw/zinc/04/35/92/560043592.db2.gz	HYMAKZYMIDUXML-YKEUEBNFSA-N	0	0	428.478	-0.602	40	30	biogenic,in-vitro	IBEBRN
C=C(C(=O)O[C@@H]1C[C@]2(C)[C@H](O)CC[C@H](C=O)[C@@H]2[C@H](O)[C@H]1C(=C)C(=O)OC)[C@H](O)CO	ZINC000252463630	560041212	/nfs/dbraw/zinc/04/12/12/560041212.db2.gz	KCSPYQSCNFOIII-HSFPFZKSSA-N	0	0	426.462	-0.490	40	30	biogenic,in-vitro	IBEBRN
C=C(C(=O)O[C@@H]1C[C@]2(C)[C@H](O)CC[C@H](C=O)[C@@H]2[C@H](O)[C@H]1C(=C)C(=O)OC)[C@@H](O)CO	ZINC000252463631	560041218	/nfs/dbraw/zinc/04/12/18/560041218.db2.gz	KCSPYQSCNFOIII-JWVYJMENSA-N	0	0	426.462	-0.490	40	30	biogenic,in-vitro	IBEBRN
C=C(C(=O)O[C@@H]1C[C@]2(C)[C@H](O)CC[C@H](C=O)[C@@H]2[C@H](O)[C@@H]1C(=C)C(=O)OC)[C@H](O)CO	ZINC000252463632	518585282	/nfs/dbraw/zinc/58/52/82/518585282.db2.gz	KCSPYQSCNFOIII-MUCPEIFZSA-N	0	0	426.462	-0.490	40	30	biogenic,in-vitro	IBEBRN
C=C(C(=O)O[C@@H]1C[C@]2(C)[C@H](O)CC[C@H](C=O)[C@@H]2[C@H](O)[C@@H]1C(=C)C(=O)OC)[C@@H](O)CO	ZINC000252463633	560041207	/nfs/dbraw/zinc/04/12/07/560041207.db2.gz	KCSPYQSCNFOIII-UFWGTMNCSA-N	0	0	426.462	-0.490	40	30	biogenic,in-vitro	IBEBRN
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]12	ZINC000253369768	518657907	/nfs/dbraw/zinc/65/79/07/518657907.db2.gz	HYMAKZYMIDUXML-JONYMUGNSA-N	0	0	428.478	-0.602	40	30	biogenic,in-vitro	IBEBRN
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]12	ZINC000253369769	518657619	/nfs/dbraw/zinc/65/76/19/518657619.db2.gz	HYMAKZYMIDUXML-JZCIAKSHSA-N	0	0	428.478	-0.602	40	30	biogenic,in-vitro	IBEBRN
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]12	ZINC000253369770	560040022	/nfs/dbraw/zinc/04/00/22/560040022.db2.gz	HYMAKZYMIDUXML-OOYZYBAXSA-N	0	0	428.478	-0.602	40	30	biogenic,in-vitro	IBEBRN
C=C[C@]1(C)C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000253370336	560040008	/nfs/dbraw/zinc/04/00/08/560040008.db2.gz	PNUZTGLWURTQTO-AGMXAPOZSA-N	0	0	428.478	-0.543	40	30	biogenic,in-vitro	IBEBRN
C=C[C@]1(C)C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@@H]1/C(C)=C/O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000253370337	560039981	/nfs/dbraw/zinc/03/99/81/560039981.db2.gz	PNUZTGLWURTQTO-MDLMIHBJSA-N	0	0	428.478	-0.543	40	30	biogenic,in-vitro	IBEBRN
Nc1nc2c(nc(NN=Cc3cccc([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000254762094	557336916	/nfs/dbraw/zinc/33/69/16/557336916.db2.gz	CDZOFNXZEFGZRU-ADGXKJENSA-N	0	0	446.380	-0.920	40	30		IBEBRN
Nc1nc2c(nc(NN=Cc3cccc([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000254762097	557336858	/nfs/dbraw/zinc/33/68/58/557336858.db2.gz	CDZOFNXZEFGZRU-CKRXIKOQSA-N	0	0	446.380	-0.920	40	30		IBEBRN
Nc1nc2c(nc(NN=Cc3cccc([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000254762099	557336849	/nfs/dbraw/zinc/33/68/49/557336849.db2.gz	CDZOFNXZEFGZRU-JDTTZNEISA-N	0	0	446.380	-0.920	40	30		IBEBRN
Nc1nc2c(nc(NN=Cc3cccc([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000254762101	557336980	/nfs/dbraw/zinc/33/69/80/557336980.db2.gz	CDZOFNXZEFGZRU-SDBHATRESA-N	0	0	446.380	-0.920	40	30		IBEBRN
Nc1nc2c(nc(N=NCc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000257346758	557008779	/nfs/dbraw/zinc/00/87/79/557008779.db2.gz	FIKOHCXMIJHPKI-ACOMEJFXSA-N	0	0	435.828	-0.175	40	30		IBEBRN
Nc1nc2c(nc(N=NCc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000257346759	557008786	/nfs/dbraw/zinc/00/87/86/557008786.db2.gz	FIKOHCXMIJHPKI-FLTBCMANSA-N	0	0	435.828	-0.175	40	30		IBEBRN
Nc1nc2c(nc(N=NCc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000257346760	557008838	/nfs/dbraw/zinc/00/88/38/557008838.db2.gz	FIKOHCXMIJHPKI-IPPJVOQVSA-N	0	0	435.828	-0.175	40	30		IBEBRN
NC(=O)COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	ZINC000409218987	557013096	/nfs/dbraw/zinc/01/30/96/557013096.db2.gz	ZGVWHTPHXZCSTF-XKZIYDEJSA-N	0	0	442.480	-0.145	40	30		IBEBRN
N#Cc1cccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	ZINC000575421402	568863168	/nfs/dbraw/zinc/86/31/68/568863168.db2.gz	HYLAPCBQZRLBIF-KBPBESRZSA-N	0	0	433.533	-0.572	40	30		IBEBRN
N#Cc1cccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@H]2CCS(=O)(=O)C2)c1	ZINC000575421405	568863086	/nfs/dbraw/zinc/86/30/86/568863086.db2.gz	HYLAPCBQZRLBIF-KGLIPLIRSA-N	0	0	433.533	-0.572	40	30		IBEBRN
N#Cc1cccc(S(=O)(=O)N(N[C@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000575421407	568863122	/nfs/dbraw/zinc/86/31/22/568863122.db2.gz	HYLAPCBQZRLBIF-UONOGXRCSA-N	0	0	433.533	-0.572	40	30		IBEBRN
N#Cc1cccc(S(=O)(=O)N(N[C@@H]2CCS(=O)(=O)C2)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000575421410	568863116	/nfs/dbraw/zinc/86/31/16/568863116.db2.gz	HYLAPCBQZRLBIF-ZIAGYGMSSA-N	0	0	433.533	-0.572	40	30		IBEBRN