smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1c(N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000005011405	190620273	/nfs/dbraw/zinc/62/02/73/190620273.db2.gz	GPEPWIICLLUDAS-QNQPIPONSA-N	0	0	306.282	-1.921	40	30		DAEBRN
CN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000005957173	181300557	/nfs/dbraw/zinc/30/05/57/181300557.db2.gz	ALIMWRMSWXTSDB-SHILPKQESA-N	0	0	322.325	-1.341	40	30		DAEBRN
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008586016	372771389	/nfs/dbraw/zinc/77/13/89/372771389.db2.gz	KYJLJOJCMUFWDY-FULWYAMNSA-N	0	0	308.258	-1.038	40	30		DAEBRN
N#Cc1cccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575421096	373282615	/nfs/dbraw/zinc/28/26/15/373282615.db2.gz	GLYBMQVASHCMJN-MNOVXSKESA-N	0	0	316.360	-1.006	40	30		DAEBRN
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC[P+](=O)CO)C(=O)[O-]	ZINC000060118148	373615793	/nfs/dbraw/zinc/61/57/93/373615793.db2.gz	MBABJNABABMUCR-FXQIFTODSA-O	0	0	322.278	-1.425	40	30		DAEBRN
N/C(=N\O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000038303525	182997920	/nfs/dbraw/zinc/99/79/20/182997920.db2.gz	UJSNJRHHJZOXPZ-VBKWPLKRSA-N	0	0	324.297	-2.281	40	30		DAEBRN
N#CC(C#N)=c1cc(OCCO)c(=C(C#N)C#N)cc1OCCO	ZINC000044075817	183393317	/nfs/dbraw/zinc/39/33/17/183393317.db2.gz	PEBRIGBNSYOMPV-UHFFFAOYSA-N	0	0	324.296	-1.175	40	30		DAEBRN
C[C@H](O)[C@H](O)[C@H](O)C(/C=N\NC(N)=S)=N/NC(N)=S	ZINC000104113912	299542173	/nfs/dbraw/zinc/54/21/73/299542173.db2.gz	YNGIGFWPOVHPNL-RDHGSAJUSA-N	0	0	308.389	-2.903	40	30		DAEBRN
C[C@H](O)[C@H](O)[C@H](O)C(/C=N\NC(N)=S)=N\NC(N)=S	ZINC000104113907	256578178	/nfs/dbraw/zinc/57/81/78/256578178.db2.gz	YNGIGFWPOVHPNL-LPDMMJSWSA-N	0	0	308.389	-2.903	40	30		DAEBRN
NC(=S)NNC=C(NNC(N)=S)[C@H](O)C(=O)[C@H](O)CO	ZINC000257345320	409332938	/nfs/dbraw/zinc/33/29/38/409332938.db2.gz	ICDCYFFVTJNCPI-KPLRPXHVSA-N	0	0	324.388	-3.930	40	30		DAEBRN
CS(=O)(=O)O[C@H]1CO[C@H]2[C@H]1OC[C@@H]2OS(C)(=O)=O	ZINC000104053885	295542305	/nfs/dbraw/zinc/54/23/05/295542305.db2.gz	CFHDLWAMOHQNTF-DKXJUACHSA-N	0	0	302.326	-1.526	40	30		DAEBRN
CC1C[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)C(=O)C1=O	ZINC000299888699	334258583	/nfs/dbraw/zinc/25/85/83/334258583.db2.gz	UKOTXHQERFPCBU-KKTLRYDVSA-N	0	0	312.318	-1.867	40	30		DAEBRN
CN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000252426404	337383701	/nfs/dbraw/zinc/38/37/01/337383701.db2.gz	ALIMWRMSWXTSDB-MDDBVMLMSA-N	0	0	322.325	-1.341	40	30		DAEBRN
OC[C@@H]1O[C@H](O)[C@H](/N=C\c2ccc3c(c2)OCO3)[C@H](O)[C@@H]1O	ZINC000004803761	527600301	/nfs/dbraw/zinc/60/03/01/527600301.db2.gz	UIYDBYNUALKLFL-ZTVPHMPESA-N	0	0	311.290	-1.366	40	30	in-vitro	DAEBRN
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000072232831	191079603	/nfs/dbraw/zinc/07/96/03/191079603.db2.gz	KYJLJOJCMUFWDY-GIMIYPNGSA-N	0	0	308.258	-1.038	40	30		DAEBRN
CS(=O)(=O)O[C@@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000005080657	372767087	/nfs/dbraw/zinc/76/70/87/372767087.db2.gz	YOJWMLAQTOZRHW-BWZBUEFSSA-N	0	0	324.286	-1.700	40	30		DAEBRN
O=C(CCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	ZINC000110715794	373617116	/nfs/dbraw/zinc/61/71/16/373617116.db2.gz	AMRJPIJPLBUEHO-UHFFFAOYSA-N	0	0	310.262	-1.075	40	30		DAEBRN
NC(=S)N/N=C\C(C[C@H](O)[C@H](O)CO)=N/NC(N)=S	ZINC000104215685	257232494	/nfs/dbraw/zinc/23/24/94/257232494.db2.gz	PNSVYDQCLLYORN-ZXRZAOAVSA-N	0	0	308.389	-2.901	40	30		DAEBRN
NC(=S)/N=C\C(C[C@H](O)[C@H](O)[C@H](O)CO)=N\NC(N)=S	ZINC000104186094	257232609	/nfs/dbraw/zinc/23/26/09/257232609.db2.gz	QKEKZPWPLPDBJJ-QILHZZGGSA-N	0	0	323.400	-3.045	40	30		DAEBRN
O=S(=O)(OC[C@H](O)[C@H]1OC[C@@H](O)[C@H]1O)c1ccccc1	ZINC000005437306	409321190	/nfs/dbraw/zinc/32/11/90/409321190.db2.gz	SZJGLWRLTSAWAE-WRWGMCAJSA-N	0	0	304.320	-1.127	40	30		DAEBRN
NC(=S)NNC=C(NNC(N)=S)[C@@H](O)C(=O)[C@H](O)CO	ZINC000104842008	409352346	/nfs/dbraw/zinc/35/23/46/409352346.db2.gz	ICDCYFFVTJNCPI-OPVRWGBSSA-N	0	0	324.388	-3.930	40	30		DAEBRN
Cc1ccc(S(=O)(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)CO)cc1	ZINC000004566265	409352882	/nfs/dbraw/zinc/35/28/82/409352882.db2.gz	BTIPFNWZSBBFNB-WOPDTQHZSA-N	0	0	304.320	-1.018	40	30		DAEBRN
O=C[C@H](NC(=O)OCc1ccccc1)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000005063465	409353584	/nfs/dbraw/zinc/35/35/84/409353584.db2.gz	GLXPSFVNAPWXDF-QNWHQSFQSA-N	0	0	313.306	-1.445	40	30		DAEBRN
NC(=S)NNC=C(NNC(N)=S)[C@@H](O)C(=O)[C@H](O)CO	ZINC000005049012	409353718	/nfs/dbraw/zinc/35/37/18/409353718.db2.gz	ICDCYFFVTJNCPI-SGTRVDKVSA-N	0	0	324.388	-3.930	40	30		DAEBRN
NN1C(=O)CS/C1=N/C(=S)N/N=C1\SCC(=O)N1N	ZINC000017105353	279659735	/nfs/dbraw/zinc/65/97/35/279659735.db2.gz	ZSSIWUBKQMBAKC-NGSBCVAZSA-N	0	0	319.397	-1.614	40	30		DAEBRN
NN1C(=O)CSC1=NC(=S)N/N=C1\SCC(=O)N1N	ZINC000005430553	279659935	/nfs/dbraw/zinc/65/99/35/279659935.db2.gz	ZSSIWUBKQMBAKC-XDPIJNQUSA-N	0	0	319.397	-1.614	40	30		DAEBRN
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN=Nc1nncc2ccccc21	ZINC000035636254	527585551	/nfs/dbraw/zinc/58/55/51/527585551.db2.gz	PPCQJKUJOONNDF-BFSUYZEGSA-N	0	0	322.321	-1.537	40	30	in-vitro	DAEBRN
NN1C(=O)CSC1=NNC(=S)N=C1SCC(=O)N1N	ZINC000017105356	545642373	/nfs/dbraw/zinc/64/23/73/545642373.db2.gz	ZSSIWUBKQMBAKC-KMJJTFSOSA-N	0	0	319.397	-1.203	40	30		DAEBRN
CS(=O)(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000005080658	372766160	/nfs/dbraw/zinc/76/61/60/372766160.db2.gz	YOJWMLAQTOZRHW-XLPZGREQSA-N	0	0	324.286	-1.700	40	30		DAEBRN
OC[C@@H]1O[C@H](O)[C@@H](/N=C\c2ccc3c(c2)OCO3)[C@H](O)[C@@H]1O	ZINC000004803762	372767051	/nfs/dbraw/zinc/76/70/51/372767051.db2.gz	UIYDBYNUALKLFL-CULSIDRDSA-N	0	0	311.290	-1.366	40	30	in-vitro	DAEBRN
NC(=S)NNC=C(NNC(N)=S)[C@@H](O)C(=O)[C@@H](O)CO	ZINC000100423353	372849236	/nfs/dbraw/zinc/84/92/36/372849236.db2.gz	ICDCYFFVTJNCPI-YIZZXVENSA-N	0	0	324.388	-3.930	40	30		DAEBRN
NC(=S)NNC=C(NNC(N)=S)[C@@H](O)C(=O)[C@@H](O)CO	ZINC000100033462	372849679	/nfs/dbraw/zinc/84/96/79/372849679.db2.gz	ICDCYFFVTJNCPI-NKLXXPASSA-N	0	0	324.388	-3.930	40	30		DAEBRN
N#Cc1c(NN)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000005011246	372867110	/nfs/dbraw/zinc/86/71/10/372867110.db2.gz	LYPULEQVVXPJJR-HIFLKKFUSA-N	0	0	321.297	-2.218	40	30		DAEBRN
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000022049365	182306127	/nfs/dbraw/zinc/30/61/27/182306127.db2.gz	KYJLJOJCMUFWDY-FTWQFJAYSA-N	0	0	308.258	-1.038	40	30		DAEBRN
NC(=S)/N=C/C(C[C@H](O)[C@H](O)[C@H](O)CO)=N\NC(N)=S	ZINC000104186102	257232481	/nfs/dbraw/zinc/23/24/81/257232481.db2.gz	QKEKZPWPLPDBJJ-ZRXPEHJLSA-N	0	0	323.400	-3.045	40	30		DAEBRN
O=C[C@@H](NC(=O)OCc1ccccc1)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000005063466	409321797	/nfs/dbraw/zinc/32/17/97/409321797.db2.gz	GLXPSFVNAPWXDF-FVCCEPFGSA-N	0	0	313.306	-1.445	40	30		DAEBRN
O=S(=O)(OC[C@@H](O)[C@@H]1OC[C@@H](O)[C@H]1O)c1ccccc1	ZINC000005437310	409322535	/nfs/dbraw/zinc/32/25/35/409322535.db2.gz	SZJGLWRLTSAWAE-KKOKHZNYSA-N	0	0	304.320	-1.127	40	30		DAEBRN
NC(N)=[NH+]NC(=CN=NC(N)N)C(O)=C([O-])[C@@H](O)[C@@H](O)CO	ZINC000104122747	409340640	/nfs/dbraw/zinc/34/06/40/409340640.db2.gz	JJIZBDKTGJFMSS-XKJWGBPZSA-N	0	0	320.310	-5.270	40	30		DAEBRN
O=S(OC[C@@H]1CO[S@@](=O)O1)OC[C@H]1CO[S@](=O)O1	ZINC000104139866	409341021	/nfs/dbraw/zinc/34/10/21/409341021.db2.gz	CXAHRKUHYQWUEA-VZRKWYFJSA-N	0	0	322.338	-1.414	40	30		DAEBRN
C=C1CCO[C@]2([C@H](O)[C@](C)(O)CO)NC(=O)[C@@]1(O)NC2=O	ZINC000004099039	277814409	/nfs/dbraw/zinc/81/44/09/277814409.db2.gz	WOUDXEYYJPOSNE-PUYANOKMSA-N	0	0	302.283	-3.302	40	30	in-vitro	DAEBRN
CS(=O)(=O)OC[C@H]1OC(=O)O[C@@H]1COS(C)(=O)=O	ZINC000001694236	180889241	/nfs/dbraw/zinc/88/92/41/180889241.db2.gz	ZNVXPJIFOQSDFX-PHDIDXHHSA-N	0	0	304.298	-1.157	40	30		DAEBRN
CS(=O)(=O)O[C@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000001714610	180890809	/nfs/dbraw/zinc/89/08/09/180890809.db2.gz	YOJWMLAQTOZRHW-RNJXMRFFSA-N	0	0	324.286	-1.700	40	30		DAEBRN
Cn1c(=O)c(Br)cn([C@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c1=O	ZINC000005767318	181282003	/nfs/dbraw/zinc/28/20/03/181282003.db2.gz	GPKSTHVAWYPUMV-AZRUVXNYSA-N	0	0	319.111	-1.033	40	30		DAEBRN
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008586015	181566676	/nfs/dbraw/zinc/56/66/76/181566676.db2.gz	KYJLJOJCMUFWDY-HFXAWCPLSA-N	0	0	308.258	-1.038	40	30		DAEBRN
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)NC(C)C)[C@@H](O)[C@H]1O	ZINC000008624432	181570135	/nfs/dbraw/zinc/57/01/35/181570135.db2.gz	QUPFAVJVCWBXBS-JULQROHOSA-N	0	0	313.354	-1.677	40	30	biogenic,in-vitro	DAEBRN
NC(=S)/N=C/C(C[C@H](O)[C@H](O)[C@H](O)CO)=N/NC(N)=S	ZINC000035225112	372793102	/nfs/dbraw/zinc/79/31/02/372793102.db2.gz	QKEKZPWPLPDBJJ-ZTGILSNKSA-N	0	0	323.400	-3.045	40	30		DAEBRN
O=c1[nH]c(NN=C[C@H](O)[C@H](O)[C@H](O)CO)nc2ccccc12	ZINC000005939827	372768194	/nfs/dbraw/zinc/76/81/94/372768194.db2.gz	UTIVVZUTKDIEAQ-UAEYBACNSA-N	0	0	308.294	-1.604	40	30		DAEBRN
O=c1[nH]c(NN=C[C@@H](O)[C@H](O)[C@H](O)CO)nc2ccccc12	ZINC000005939832	372769109	/nfs/dbraw/zinc/76/91/09/372769109.db2.gz	UTIVVZUTKDIEAQ-SSUZCFGISA-N	0	0	308.294	-1.604	40	30		DAEBRN
N#Cc1c(N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000005011402	372867166	/nfs/dbraw/zinc/86/71/66/372867166.db2.gz	GPEPWIICLLUDAS-FMRNTLLBSA-N	0	0	306.282	-1.921	40	30		DAEBRN
N#Cc1c(N)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000005011406	372867651	/nfs/dbraw/zinc/86/76/51/372867651.db2.gz	GPEPWIICLLUDAS-HIFLKKFUSA-N	0	0	306.282	-1.921	40	30		DAEBRN
NC(=S)NNC=C(NNC(N)=S)[C@@H](O)C(=O)[C@@H](O)CO	ZINC000016923900	182064457	/nfs/dbraw/zinc/06/44/57/182064457.db2.gz	ICDCYFFVTJNCPI-XFVZCIOTSA-N	0	0	324.388	-3.930	40	30		DAEBRN
N#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575421098	373284448	/nfs/dbraw/zinc/28/44/48/373284448.db2.gz	GLYBMQVASHCMJN-WDEREUQCSA-N	0	0	316.360	-1.006	40	30		DAEBRN
NC(=S)N/N=C/C(C[C@H](O)[C@H](O)CO)=N\NC(N)=S	ZINC000104215696	257232517	/nfs/dbraw/zinc/23/25/17/257232517.db2.gz	PNSVYDQCLLYORN-MLMGGGSWSA-N	0	0	308.389	-2.901	40	30		DAEBRN
NC(=S)N/N=C/C(C[C@H](O)[C@H](O)CO)=N/NC(N)=S	ZINC000104215691	257232598	/nfs/dbraw/zinc/23/25/98/257232598.db2.gz	PNSVYDQCLLYORN-HDUVVNALSA-N	0	0	308.389	-2.901	40	30		DAEBRN
CS(=O)(=O)O[C@H]1CO[C@@H]2[C@@H](OS(C)(=O)=O)CO[C@H]12	ZINC000001665891	286623631	/nfs/dbraw/zinc/62/36/31/286623631.db2.gz	CFHDLWAMOHQNTF-RULNZFCNSA-N	0	0	302.326	-1.526	40	30		DAEBRN
O=S(=O)(OC[C@H](O)[C@@H]1OC[C@@H](O)[C@H]1O)c1ccccc1	ZINC000005437309	409321809	/nfs/dbraw/zinc/32/18/09/409321809.db2.gz	SZJGLWRLTSAWAE-KXNHARMFSA-N	0	0	304.320	-1.127	40	30		DAEBRN
O=S(OC[C@@H]1CO[S@@](=O)O1)OC[C@H]1CO[S@@](=O)O1	ZINC000104139874	409340023	/nfs/dbraw/zinc/34/00/23/409340023.db2.gz	CXAHRKUHYQWUEA-SQMSQAAISA-N	0	0	322.338	-1.414	40	30		DAEBRN
CS(=O)(=O)OC[C@H]1OS(=O)O[C@H]1COS(C)(=O)=O	ZINC000104390918	409340100	/nfs/dbraw/zinc/34/01/00/409340100.db2.gz	NUIVNAIWDLKFPS-MSDIUINRSA-N	0	0	324.354	-1.699	40	30		DAEBRN
O=S(OC[C@@H]1CO[S@](=O)O1)OC[C@@H]1CO[S@@](=O)O1	ZINC000104139870	409340353	/nfs/dbraw/zinc/34/03/53/409340353.db2.gz	CXAHRKUHYQWUEA-GLAFUFQYSA-N	0	0	322.338	-1.414	40	30		DAEBRN
O=C[C@@H](NC(=O)OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000005063469	409343947	/nfs/dbraw/zinc/34/39/47/409343947.db2.gz	GLXPSFVNAPWXDF-FDYHWXHSSA-N	0	0	313.306	-1.445	40	30		DAEBRN
CS(=O)(=O)O[C@@H]1CO[C@H]2[C@@H](OS(C)(=O)=O)CO[C@H]12	ZINC000104053882	295542253	/nfs/dbraw/zinc/54/22/53/295542253.db2.gz	CFHDLWAMOHQNTF-KVFPUHGPSA-N	0	0	302.326	-1.526	40	30		DAEBRN
N#[N+][N-]c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000032091424	526391392	/nfs/dbraw/zinc/39/13/92/526391392.db2.gz	BSZZPOARGMTJKQ-UUOKFMHZSA-N	0	0	308.258	-1.038	40	30	in-vitro	DAEBRN
N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	ZINC000004095731	526510279	/nfs/dbraw/zinc/51/02/79/526510279.db2.gz	NVLTYOJHPBMILU-GMDXDWKASA-N	0	0	311.290	-1.227	40	30	biogenic,in-vitro	DAEBRN
C#CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005215327	181217551	/nfs/dbraw/zinc/21/75/51/181217551.db2.gz	JCLIMDWHRZIHMW-ZLGIUQBVSA-N	0	0	305.294	-1.517	40	30		DAEBRN
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008586013	181566979	/nfs/dbraw/zinc/56/69/79/181566979.db2.gz	KYJLJOJCMUFWDY-PXMDKTAGSA-N	0	0	308.258	-1.038	40	30		DAEBRN
C#CCNC(=O)C[C@@H]1O[C@H](CNS(C)(=O)=O)[C@@H](O)[C@H]1O	ZINC000012603768	181782104	/nfs/dbraw/zinc/78/21/04/181782104.db2.gz	AGDHPPJKTGZRSI-GISOBZBCSA-N	0	0	306.340	-2.836	40	30	biogenic,in-vitro	DAEBRN
Cc1ccc(S(=O)(=O)N/N=C\[C@@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000005063490	256517910	/nfs/dbraw/zinc/51/79/10/256517910.db2.gz	MAQMVLKTBMUGCD-HNGIFSGHSA-N	0	0	318.351	-1.666	40	30		DAEBRN
O=c1nc(NN=C[C@H](O)[C@H](O)[C@H](O)CO)[nH]c2ccccc12	ZINC000005543372	257231485	/nfs/dbraw/zinc/23/14/85/257231485.db2.gz	UTIVVZUTKDIEAQ-PDAHMXPXSA-N	0	0	308.294	-1.604	40	30		DAEBRN
OC[C@@H]1O[C@H](O)[C@H](/N=C/c2ccc3c(c2)OCO3)[C@H](O)[C@@H]1O	ZINC000095626787	409336616	/nfs/dbraw/zinc/33/66/16/409336616.db2.gz	UIYDBYNUALKLFL-OQUUHFKUSA-N	0	0	311.290	-1.366	40	30	in-vitro	DAEBRN
Cn1c(=O)c(Br)cn([C@@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c1=O	ZINC000001612661	279301593	/nfs/dbraw/zinc/30/15/93/279301593.db2.gz	GPKSTHVAWYPUMV-BMLSCUAFSA-N	0	0	319.111	-1.033	40	30		DAEBRN
CS(=O)(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000005080659	295542246	/nfs/dbraw/zinc/54/22/46/295542246.db2.gz	YOJWMLAQTOZRHW-PRJMDXOYSA-N	0	0	324.286	-1.700	40	30		DAEBRN
Cc1ccc(S(=O)(=O)O[C@@H](C=O)[C@H](O)[C@H](O)CO)cc1	ZINC000004566263	301698627	/nfs/dbraw/zinc/69/86/27/301698627.db2.gz	BTIPFNWZSBBFNB-GRYCIOLGSA-N	0	0	304.320	-1.018	40	30		DAEBRN
Cc1cn([C@H]2C[C@@H](OS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000005085203	181202160	/nfs/dbraw/zinc/20/21/60/181202160.db2.gz	FUTVTSDLQPMPRT-HRDYMLBCSA-N	0	0	320.323	-1.530	40	30		DAEBRN
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008586014	372771564	/nfs/dbraw/zinc/77/15/64/372771564.db2.gz	KYJLJOJCMUFWDY-HAVMAKPUSA-N	0	0	308.258	-1.038	40	30		DAEBRN
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013515580	372780066	/nfs/dbraw/zinc/78/00/66/372780066.db2.gz	KYJLJOJCMUFWDY-UUOKFMHZSA-N	0	0	308.258	-1.038	40	30	in-vitro	DAEBRN
CS(=O)(=O)NC(=N[N+](=O)[O-])NCCOS(C)(=O)=O	ZINC000016981867	372781886	/nfs/dbraw/zinc/78/18/86/372781886.db2.gz	NSKGRTLIUKYMNH-UHFFFAOYSA-N	0	0	304.306	-2.351	40	30		DAEBRN
N#Cc1c(NN)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000005011242	372866541	/nfs/dbraw/zinc/86/65/41/372866541.db2.gz	LYPULEQVVXPJJR-FMRNTLLBSA-N	0	0	321.297	-2.218	40	30		DAEBRN
Cc1cn([C@@H]2C[C@@H](OS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000001727053	373308763	/nfs/dbraw/zinc/30/87/63/373308763.db2.gz	FUTVTSDLQPMPRT-VGMNWLOBSA-N	0	0	320.323	-1.530	40	30		DAEBRN
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000022049360	182306372	/nfs/dbraw/zinc/30/63/72/182306372.db2.gz	KYJLJOJCMUFWDY-GFRUICAKSA-N	0	0	308.258	-1.038	40	30		DAEBRN
O=c1nc(NN=C[C@@H](O)[C@H](O)[C@H](O)CO)[nH]c2ccccc12	ZINC000005543374	257231575	/nfs/dbraw/zinc/23/15/75/257231575.db2.gz	UTIVVZUTKDIEAQ-BBCUKWIBSA-N	0	0	308.294	-1.604	40	30		DAEBRN
NC(=S)/N=C\C(C[C@H](O)[C@H](O)[C@H](O)CO)=N/NC(N)=S	ZINC000104186098	257232503	/nfs/dbraw/zinc/23/25/03/257232503.db2.gz	QKEKZPWPLPDBJJ-NUNZZSIBSA-N	0	0	323.400	-3.045	40	30		DAEBRN
O=S(=O)(OC[C@@H](O)[C@H]1OC[C@@H](O)[C@H]1O)c1ccccc1	ZINC000005437307	409321914	/nfs/dbraw/zinc/32/19/14/409321914.db2.gz	SZJGLWRLTSAWAE-DDHJBXDOSA-N	0	0	304.320	-1.127	40	30		DAEBRN
NC(=S)NNC=C(NNC(N)=S)[C@H](O)C(=O)[C@@H](O)CO	ZINC000018066688	409368060	/nfs/dbraw/zinc/36/80/60/409368060.db2.gz	ICDCYFFVTJNCPI-SDMWHYPUSA-N	0	0	324.388	-3.930	40	30		DAEBRN
NC(=S)NNC=C(NNC(N)=S)[C@@H](O)C(=O)[C@@H](O)CO	ZINC000100423348	409337228	/nfs/dbraw/zinc/33/72/28/409337228.db2.gz	ICDCYFFVTJNCPI-WEQWORPBSA-N	0	0	324.388	-3.930	40	30		DAEBRN
O=S(OC[C@@H]1CO[S@@](=O)O1)OC[C@@H]1CO[S@@](=O)O1	ZINC000104139879	409339463	/nfs/dbraw/zinc/33/94/63/409339463.db2.gz	CXAHRKUHYQWUEA-GOOTYUQZSA-N	0	0	322.338	-1.414	40	30		DAEBRN
NC(N)=[NH+]NC(=CN=NC(N)N)C(O)=C([O-])[C@@H](O)[C@@H](O)CO	ZINC000104122751	409340119	/nfs/dbraw/zinc/34/01/19/409340119.db2.gz	JJIZBDKTGJFMSS-AYKSTRJOSA-N	0	0	320.310	-5.270	40	30		DAEBRN
C=C1CCO[C@]2([C@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(O)NC2=O	ZINC000004099040	277814407	/nfs/dbraw/zinc/81/44/07/277814407.db2.gz	WOUDXEYYJPOSNE-IGCXTIMSSA-N	0	0	302.283	-3.302	40	30	in-vitro	DAEBRN
CS(=O)(=O)O[C@@H]1CO[C@@H]2[C@@H](OS(C)(=O)=O)CO[C@H]12	ZINC000104053889	295542299	/nfs/dbraw/zinc/54/22/99/295542299.db2.gz	CFHDLWAMOHQNTF-ULAWRXDQSA-N	0	0	302.326	-1.526	40	30		DAEBRN
O/N=C1\CN(CCN2CC(NO)=N/C(=N/O)C2)CC(NO)=N1	ZINC000022972221	303517054	/nfs/dbraw/zinc/51/70/54/303517054.db2.gz	QVWAXCFUWRSYAK-UHFFFAOYSA-N	0	0	314.306	-2.052	40	30		DAEBRN
N#CCc1ccc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000035465491	526484902	/nfs/dbraw/zinc/48/49/02/526484902.db2.gz	HVSMXONXCJBJIF-RKQHYHRCSA-N	0	0	311.290	-1.363	40	30	biogenic,in-vitro	DAEBRN
N#Cc1c(N)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000005011404	190620485	/nfs/dbraw/zinc/62/04/85/190620485.db2.gz	GPEPWIICLLUDAS-VBKWPLKRSA-N	0	0	306.282	-1.921	40	30		DAEBRN
Cc1cn([C@@H]2C[C@H](OS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000005085198	181202174	/nfs/dbraw/zinc/20/21/74/181202174.db2.gz	FUTVTSDLQPMPRT-CIUDSAMLSA-N	0	0	320.323	-1.530	40	30		DAEBRN
C#CCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005215325	181217671	/nfs/dbraw/zinc/21/76/71/181217671.db2.gz	JCLIMDWHRZIHMW-OJPPFWEXSA-N	0	0	305.294	-1.517	40	30		DAEBRN
C#CCNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005215324	181217727	/nfs/dbraw/zinc/21/77/27/181217727.db2.gz	JCLIMDWHRZIHMW-YTDXRRJTSA-N	0	0	305.294	-1.517	40	30		DAEBRN
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000013783881	181896131	/nfs/dbraw/zinc/89/61/31/181896131.db2.gz	KYJLJOJCMUFWDY-FJFJXFQQSA-N	0	0	308.258	-1.038	40	30		DAEBRN
CS(=O)(=O)OC[C@@H]1OS(=O)O[C@H]1COS(C)(=O)=O	ZINC000001694241	372761165	/nfs/dbraw/zinc/76/11/65/372761165.db2.gz	NUIVNAIWDLKFPS-WDSKDSINSA-N	0	0	324.354	-1.699	40	30		DAEBRN
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000013783882	372779486	/nfs/dbraw/zinc/77/94/86/372779486.db2.gz	KYJLJOJCMUFWDY-ICKFSKTQSA-N	0	0	308.258	-1.038	40	30		DAEBRN
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCOCC2)[C@H]1O	ZINC000012484152	373181314	/nfs/dbraw/zinc/18/13/14/373181314.db2.gz	VDTOFIAWBIWPET-NJMOYASZSA-N	0	0	313.354	-1.343	40	30	biogenic,in-vitro	DAEBRN
N#Cc1cccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575421095	373283820	/nfs/dbraw/zinc/28/38/20/373283820.db2.gz	GLYBMQVASHCMJN-GHMZBOCLSA-N	0	0	316.360	-1.006	40	30		DAEBRN
NN1C(=O)CSC1=NC(=S)N/N=C1/SCC(=O)N1N	ZINC000104196606	257232573	/nfs/dbraw/zinc/23/25/73/257232573.db2.gz	ZSSIWUBKQMBAKC-QXZILWSFSA-N	0	0	319.397	-1.614	40	30		DAEBRN
CS(=O)(=O)OC[C@H]1OC(=O)O[C@H]1COS(C)(=O)=O	ZINC000104390913	409339967	/nfs/dbraw/zinc/33/99/67/409339967.db2.gz	ZNVXPJIFOQSDFX-OLQVQODUSA-N	0	0	304.298	-1.157	40	30		DAEBRN
C[C@H](O)[C@H](O)[C@H](O)C(/C=N/NC(N)=S)=N/NC(N)=S	ZINC000104113923	409340069	/nfs/dbraw/zinc/34/00/69/409340069.db2.gz	YNGIGFWPOVHPNL-PWECJSNPSA-N	0	0	308.389	-2.903	40	30		DAEBRN
NC(=S)NNC=C(NNC(N)=S)[C@H](O)C(=O)[C@H](O)CO	ZINC000105195880	409340287	/nfs/dbraw/zinc/34/02/87/409340287.db2.gz	ICDCYFFVTJNCPI-PRLVJZHVSA-N	0	0	324.388	-3.930	40	30		DAEBRN
CC(=O)NC1=C(N2CC2)C(=O)C(NC(C)=O)=C(N2CC2)C1=O	ZINC000104327112	278086662	/nfs/dbraw/zinc/08/66/62/278086662.db2.gz	DIIQSONVIDZCNZ-UHFFFAOYSA-N	0	0	304.306	-1.535	40	30		DAEBRN
COc1ccc2c(c1)O[C@]1(OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N2O	ZINC000006041094	295268803	/nfs/dbraw/zinc/26/88/03/295268803.db2.gz	KQHIMZKAXJCFNV-GOONRYMUSA-N	0	0	313.262	-1.381	40	30		DAEBRN
CS(=O)(=O)O[C@@H]1CO[C@@H]2[C@H](OS(C)(=O)=O)CO[C@H]12	ZINC000100263523	295542251	/nfs/dbraw/zinc/54/22/51/295542251.db2.gz	CFHDLWAMOHQNTF-WCTZXXKLSA-N	0	0	302.326	-1.526	40	30		DAEBRN
CN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000252426405	337383704	/nfs/dbraw/zinc/38/37/04/337383704.db2.gz	ALIMWRMSWXTSDB-ZGFTVRKDSA-N	0	0	322.325	-1.341	40	30		DAEBRN
CS(=O)(=O)OC[C@H]1OS(=O)O[C@@H]1COS(C)(=O)=O	ZINC000001694240	180889050	/nfs/dbraw/zinc/88/90/50/180889050.db2.gz	NUIVNAIWDLKFPS-PHDIDXHHSA-N	0	0	324.354	-1.699	40	30		DAEBRN
CC(=O)N[C@@H]1C=C(C(=O)N[C@H](CC#N)C(N)=O)C[C@@H](O)[C@@H]1O	ZINC000003839682	181047936	/nfs/dbraw/zinc/04/79/36/181047936.db2.gz	IPSRBTYJZCEHAK-GWOFURMSSA-N	0	0	310.310	-2.573	40	30	biogenic,in-vitro	DAEBRN
C#CCNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005215326	181218002	/nfs/dbraw/zinc/21/80/02/181218002.db2.gz	JCLIMDWHRZIHMW-DTITTZBUSA-N	0	0	305.294	-1.517	40	30		DAEBRN
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccco2)[C@@H](O)[C@H]1O	ZINC000008643602	181569976	/nfs/dbraw/zinc/56/99/76/181569976.db2.gz	LVSOFTHQJQSTHE-UZGDPCLZSA-N	0	0	322.317	-1.362	40	30	biogenic,in-vitro	DAEBRN
CS(=O)(=O)OC[C@@H]1OC(=O)O[C@H]1COS(C)(=O)=O	ZINC000001694237	372761897	/nfs/dbraw/zinc/76/18/97/372761897.db2.gz	ZNVXPJIFOQSDFX-WDSKDSINSA-N	0	0	304.298	-1.157	40	30		DAEBRN
N#Cc1c(NN)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000005011244	372867645	/nfs/dbraw/zinc/86/76/45/372867645.db2.gz	LYPULEQVVXPJJR-QNQPIPONSA-N	0	0	321.297	-2.218	40	30		DAEBRN
N#Cc1c(NN)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000005011243	372867904	/nfs/dbraw/zinc/86/79/04/372867904.db2.gz	LYPULEQVVXPJJR-VBKWPLKRSA-N	0	0	321.297	-2.218	40	30		DAEBRN
N#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575421097	373282569	/nfs/dbraw/zinc/28/25/69/373282569.db2.gz	GLYBMQVASHCMJN-QWRGUYRKSA-N	0	0	316.360	-1.006	40	30		DAEBRN
C=CCNC(=O)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N12	ZINC000257257566	373331471	/nfs/dbraw/zinc/33/14/71/373331471.db2.gz	KQEIWWGLOANAGJ-YCEVYCCKSA-N	0	0	318.351	-2.984	40	30		DAEBRN
O=C1C(NCCO)=C(N2CC2)C(=O)C(NCCO)=C1N1CC1	ZINC000100660000	193802526	/nfs/dbraw/zinc/80/25/26/193802526.db2.gz	MXNZCIQNSJMZST-UHFFFAOYSA-N	0	0	308.338	-2.644	40	30	in-vitro	DAEBRN
N/C(=N\O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000038303523	182997778	/nfs/dbraw/zinc/99/77/78/182997778.db2.gz	UJSNJRHHJZOXPZ-FMRNTLLBSA-N	0	0	324.297	-2.281	40	30		DAEBRN
C[C@H](O)[C@H](O)[C@H](O)C(/C=N/NC(N)=S)=N\NC(N)=S	ZINC000104113917	256578176	/nfs/dbraw/zinc/57/81/76/256578176.db2.gz	YNGIGFWPOVHPNL-OAQPGPBFSA-N	0	0	308.389	-2.903	40	30		DAEBRN
Cc1ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000005063488	256518767	/nfs/dbraw/zinc/51/87/67/256518767.db2.gz	MAQMVLKTBMUGCD-UNIYTGJASA-N	0	0	318.351	-1.666	40	30		DAEBRN
NC(=S)N/N=C(/C=N\NC(N)=S)C[C@H](O)[C@H](O)CO	ZINC000104215681	257232545	/nfs/dbraw/zinc/23/25/45/257232545.db2.gz	PNSVYDQCLLYORN-BJVNPULRSA-N	0	0	308.389	-2.901	40	30		DAEBRN
O=C[C@H](NC(=O)OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000005063468	409321973	/nfs/dbraw/zinc/32/19/73/409321973.db2.gz	GLXPSFVNAPWXDF-UMSGYPCISA-N	0	0	313.306	-1.445	40	30		DAEBRN
NC(=S)NNC=C(NNC(N)=S)[C@H](O)C(=O)[C@@H](O)CO	ZINC000017823397	409366523	/nfs/dbraw/zinc/36/65/23/409366523.db2.gz	ICDCYFFVTJNCPI-OJICMJEWSA-N	0	0	324.388	-3.930	40	30		DAEBRN
OC[C@@H]1O[C@H](O)[C@@H](/N=C/c2ccc3c(c2)OCO3)[C@H](O)[C@@H]1O	ZINC000095626788	409336896	/nfs/dbraw/zinc/33/68/96/409336896.db2.gz	UIYDBYNUALKLFL-LLHIZLPKSA-N	0	0	311.290	-1.366	40	30	in-vitro	DAEBRN
NC(=S)NNC=C(NNC(N)=S)[C@@H](O)C(=O)[C@@H](O)CO	ZINC000018061596	262507780	/nfs/dbraw/zinc/50/77/80/262507780.db2.gz	ICDCYFFVTJNCPI-YMVATCBBSA-N	0	0	324.388	-3.930	40	30		DAEBRN
Cc1cn([C@H]2C[C@H](OS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000005085200	302321406	/nfs/dbraw/zinc/32/14/06/302321406.db2.gz	FUTVTSDLQPMPRT-XHNCKOQMSA-N	0	0	320.323	-1.530	40	30		DAEBRN
Cc1ccc(S(=O)(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000008635198	525512992	/nfs/dbraw/zinc/51/29/92/525512992.db2.gz	MAQMVLKTBMUGCD-JRDDEEKSSA-N	0	0	318.351	-1.666	40	30		DAEBRN
Cc1ccc(S(=O)(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000008635197	525514292	/nfs/dbraw/zinc/51/42/92/525514292.db2.gz	MAQMVLKTBMUGCD-BXHMGKGHSA-N	0	0	318.351	-1.666	40	30		DAEBRN
CC1C[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)C(=O)C1=O	ZINC000095864664	545828534	/nfs/dbraw/zinc/82/85/34/545828534.db2.gz	UKOTXHQERFPCBU-NLQGNSOMSA-N	0	0	312.318	-1.867	40	30	in-vitro	DAEBRN