smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c1ncnc2N	ZINC000095921494	185031290	/nfs/dbraw/zinc/03/12/90/185031290.db2.gz	NKRAIOQPSBRMOV-RQSQLSILSA-N	0	0	290.279	-1.372	10	30		CAEERN
CO[C@H]1C[C@@H](C(N)=O)N(S(=O)(=O)N(C)CCC#N)C1	ZINC000408027030	260182250	/nfs/dbraw/zinc/18/22/50/260182250.db2.gz	KZFKNHYNFDKFQL-IUCAKERBSA-N	0	0	290.345	-1.349	10	30		CAEERN
CCCCCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000085479087	179079568	/nfs/dbraw/zinc/07/95/68/179079568.db2.gz	QLZZYPWIRVQENX-LUTQBAROSA-N	0	0	277.317	-1.675	10	30		CAEERN
CN1CCN(C(=O)N[C@H]2CCC(=O)N(C)C2=O)C[C@@H]1C#N	ZINC000333427714	282902879	/nfs/dbraw/zinc/90/28/79/282902879.db2.gz	TVLRPEVILXTEDT-UWVGGRQHSA-N	0	0	293.327	-1.017	10	30		CAEERN
CC1(C)C(=O)NC(=O)N1CC(=O)N1CC(O)(CC#N)C1	ZINC000408387051	372923789	/nfs/dbraw/zinc/92/37/89/372923789.db2.gz	VWSPLHVWQNBZBF-UHFFFAOYSA-N	0	0	280.284	-1.196	10	30		CAEERN
COc1ccc(/C=N/[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@H]2O)cc1	ZINC000110345336	372905292	/nfs/dbraw/zinc/90/52/92/372905292.db2.gz	NMMULIPYJSFGRK-ZOOWFRIYSA-N	0	0	297.307	-1.086	10	30		CAEERN
CC1(C)O[C@H]2O[C@H]([C@@H](CO)OS(C)(=O)=O)[C@@H](O)[C@H]2O1	ZINC000034348677	372960251	/nfs/dbraw/zinc/96/02/51/372960251.db2.gz	WBNZWOXVDGJPCU-JGKVKWKGSA-N	0	0	298.313	-1.439	10	30		CAEERN
CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@H](C)O1	ZINC000143580624	372961404	/nfs/dbraw/zinc/96/14/04/372961404.db2.gz	ZCBCXLRKTUDKOP-IGIPTLBWSA-N	0	0	290.268	-1.978	10	30		CAEERN
O=C(CCc1nncnn1)ON1C(=O)CCC1=O	ZINC000143714854	372961770	/nfs/dbraw/zinc/96/17/70/372961770.db2.gz	ZNXILOAODDGHNS-UHFFFAOYSA-N	0	0	251.202	-1.194	10	30		CAEERN
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2O[C@H]21	ZINC000034497957	372999646	/nfs/dbraw/zinc/99/96/46/372999646.db2.gz	WDIGUIIOGAEQHN-KQYNXXCUSA-N	0	0	250.214	-1.223	10	30	in-vitro	CAEERN
CN(CCC#N)S(=O)(=O)N[C@@H]1CCCNC1=O	ZINC000051156625	373025071	/nfs/dbraw/zinc/02/50/71/373025071.db2.gz	SOGHGFARIKNUCA-MRVPVSSYSA-N	0	0	260.319	-1.055	10	30		CAEERN
CO[C@@H]1CS(=O)(=O)C[C@@H]1Nc1ccnc(C#N)n1	ZINC000596436486	373134271	/nfs/dbraw/zinc/13/42/71/373134271.db2.gz	SGIDWKMDJKRQNL-JGVFFNPUSA-N	0	0	268.298	-1.006	10	30		CAEERN
CO[C@@H]1CS(=O)(=O)C[C@H]1Nc1ncncc1C#N	ZINC000596434191	373134468	/nfs/dbraw/zinc/13/44/68/373134468.db2.gz	VHPBULCWJDIVSK-RKDXNWHRSA-N	0	0	268.298	-1.006	10	30		CAEERN
CO[C@H]1CS(=O)(=O)C[C@@H]1Nc1ccnc(C#N)n1	ZINC000596436489	373134658	/nfs/dbraw/zinc/13/46/58/373134658.db2.gz	SGIDWKMDJKRQNL-YUMQZZPRSA-N	0	0	268.298	-1.006	10	30		CAEERN
O=C(CS)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000616590871	373216926	/nfs/dbraw/zinc/21/69/26/373216926.db2.gz	QRVZUGZXLFTKTI-HVLFGXPUSA-N	0	0	253.276	-3.168	10	30		CAEERN
C=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	ZINC000202850995	373223681	/nfs/dbraw/zinc/22/36/81/373223681.db2.gz	GFLRLITULFAIEW-SAVGLBRCSA-N	0	0	261.274	-1.867	10	30		CAEERN
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	ZINC000616582683	373189823	/nfs/dbraw/zinc/18/98/23/373189823.db2.gz	GFLRLITULFAIEW-APLZJWDSSA-N	0	0	261.274	-1.867	10	30		CAEERN
C#CCNC(=O)CNc1ncccc1S(N)(=O)=O	ZINC000302721588	373596989	/nfs/dbraw/zinc/59/69/89/373596989.db2.gz	HUNNUSQAAZKDPI-UHFFFAOYSA-N	0	0	268.298	-1.110	10	30		CAEERN
COc1ccc(/C=N/[C@@H]2[C@H](O)O[C@@H](CO)[C@H](O)[C@H]2O)cc1	ZINC000575229147	373560808	/nfs/dbraw/zinc/56/08/08/373560808.db2.gz	NMMULIPYJSFGRK-RXDDTRSOSA-N	0	0	297.307	-1.086	10	30		CAEERN
C=CCNC(=O)NC(=O)CN1CCOC[C@@H]1CO	ZINC000168906053	373642716	/nfs/dbraw/zinc/64/27/16/373642716.db2.gz	ALAYCJVPQZWNMK-VIFPVBQESA-N	0	0	257.290	-1.309	10	30		CAEERN
CO[C@H]1O[C@H](C)[C@H](OS(C)(=O)=O)[C@H](O)[C@@H]1O	ZINC000584606951	373658806	/nfs/dbraw/zinc/65/88/06/373658806.db2.gz	ICTOEPUMAXSCFD-HEIBUPTGSA-N	0	0	256.276	-1.556	10	30		CAEERN
Cn1c2[nH]c(C=NNC(N)=S)nc2c(=O)[nH]c1=O	ZINC000584658899	373661347	/nfs/dbraw/zinc/66/13/47/373661347.db2.gz	DDQRWAHEIKBXKG-WTDSWWLTSA-N	0	0	267.274	-1.471	10	30		CAEERN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1S	ZINC000013605686	373684074	/nfs/dbraw/zinc/68/40/74/373684074.db2.gz	VLRCFULRQZKFRM-KQYNXXCUSA-N	0	0	283.313	-1.043	10	30		CAEERN
C=C1[C@H](CO)[C@@H](O)C[C@@H]1N1C=N[C@H]2C(=O)N=C(N)N[C@@H]21	ZINC000064746225	373736425	/nfs/dbraw/zinc/73/64/25/373736425.db2.gz	JSRKAQIZOGKCJW-RXKWGBCNSA-N	0	0	279.300	-2.233	10	30		CAEERN
CC[C@](C)(C#N)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014488928	373819240	/nfs/dbraw/zinc/81/92/40/373819240.db2.gz	WEWBWVMTOYUPHH-JGCWNDTHSA-N	0	0	261.274	-1.505	10	30	endogenous,in-man	CAEERN
C#CCO[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O	ZINC000106385092	373822378	/nfs/dbraw/zinc/82/23/78/373822378.db2.gz	SJIYVXTZWZSVLZ-GRLWKWRFSA-N	0	0	282.252	-2.194	10	30		CAEERN
C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000013348183	373800568	/nfs/dbraw/zinc/80/05/68/373800568.db2.gz	GFLRLITULFAIEW-HHKYUTTNSA-N	0	0	261.274	-1.867	10	30		CAEERN
NC(=NC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)NC=O	ZINC000147625129	374029422	/nfs/dbraw/zinc/02/94/22/374029422.db2.gz	KLSAIGPSXJMERX-JGWLITMVSA-N	0	0	262.222	-3.804	10	30		CAEERN
COc1ccc(/C=N/[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)cc1	ZINC000044608220	374029612	/nfs/dbraw/zinc/02/96/12/374029612.db2.gz	NMMULIPYJSFGRK-HSZHGJJRSA-N	0	0	297.307	-1.086	10	30		CAEERN
C#Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O	ZINC000027850269	374084992	/nfs/dbraw/zinc/08/49/92/374084992.db2.gz	YEEGMPUOCRQFRV-BDNRQGISSA-N	0	0	270.216	-1.893	10	30		CAEERN
CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@H](C)O1	ZINC000143580850	374198829	/nfs/dbraw/zinc/19/88/29/374198829.db2.gz	ZCBCXLRKTUDKOP-ULMISWIESA-N	0	0	290.268	-1.978	10	30		CAEERN
Cn1c(=O)c(C#N)c(N2CCO[C@H](CO)C2)n(C)c1=O	ZINC000408364778	252236060	/nfs/dbraw/zinc/23/60/60/252236060.db2.gz	FAXQBCLLJAUZFA-QMMMGPOBSA-N	0	0	280.284	-1.847	10	30		CAEERN
CO[C@H]1CS(=O)(=O)C[C@H]1Nc1cc(C#N)cnn1	ZINC000596432945	409698639	/nfs/dbraw/zinc/69/86/39/409698639.db2.gz	MBXHPRZXIFHGDC-BDAKNGLRSA-N	0	0	268.298	-0.428	10	30		CAEERN
CO[C@H]1CS(=O)(=O)C[C@@H]1Nc1ccc(C#N)nn1	ZINC000596433583	409698701	/nfs/dbraw/zinc/69/87/01/409698701.db2.gz	ICWHRJZWRZQNSP-IUCAKERBSA-N	0	0	268.298	-0.428	10	30		CAEERN
C=CCN1C(=O)C(=CNC(C)(CO)CO)C(=O)NC1=S	ZINC000005686039	170128773	/nfs/dbraw/zinc/12/87/73/170128773.db2.gz	PCOXWJUHWNMFSY-VMPITWQZSA-N	0	0	299.352	-1.368	10	30		CAEERN
Cn1c2nc(C=NN)n(CCC#N)c2c(=O)[nH]c1=O	ZINC000036075905	172432292	/nfs/dbraw/zinc/43/22/92/172432292.db2.gz	NZUQPFLWEFJWBN-WLRTZDKTSA-N	0	0	261.245	-1.370	10	30		CAEERN
CNC(=O)[C@H]1CCCCN1C(=O)C(=O)NCC#N	ZINC000042424964	174724676	/nfs/dbraw/zinc/72/46/76/174724676.db2.gz	VUCSQOHYTMYYCY-MRVPVSSYSA-N	0	0	252.274	-1.247	10	30		CAEERN
CNC(=O)[C@@H]1CCCCN1C(=O)C(=O)NCC#N	ZINC000042424963	174724723	/nfs/dbraw/zinc/72/47/23/174724723.db2.gz	VUCSQOHYTMYYCY-QMMMGPOBSA-N	0	0	252.274	-1.247	10	30		CAEERN
Cn1cnn(CCC(=O)N2CCN(C)[C@@H](C#N)C2)c1=O	ZINC000329147198	227325363	/nfs/dbraw/zinc/32/53/63/227325363.db2.gz	XQKQHQFWMQWZMW-JTQLQIEISA-N	0	0	278.316	-1.362	10	30		CAEERN
O=C(NCCN1CCNC(=O)C1)N1CCO[C@H](CO)C1	ZINC000329286125	227409672	/nfs/dbraw/zinc/40/96/72/227409672.db2.gz	GSWSSIHPVGHANW-JTQLQIEISA-N	0	0	286.332	-1.134	10	30		CAEERN
Cn1c(N[C@@H]2CCCNC2=O)c(C#N)c(=O)n(C)c1=O	ZINC000049491212	230157633	/nfs/dbraw/zinc/15/76/33/230157633.db2.gz	LGTZZCWQCBGANW-MRVPVSSYSA-N	0	0	277.284	-1.354	10	30		CAEERN
CN(CCC#N)S(=O)(=O)NC[C@H]1CN(C)CCO1	ZINC000407970605	260132628	/nfs/dbraw/zinc/13/26/28/260132628.db2.gz	CBJNFROOQLJVFF-JTQLQIEISA-N	0	0	276.362	-1.003	10	30		CAEERN
CN(CCC#N)S(=O)(=O)NC[C@@H]1CN(C)CCO1	ZINC000407970608	260132801	/nfs/dbraw/zinc/13/28/01/260132801.db2.gz	CBJNFROOQLJVFF-SNVBAGLBSA-N	0	0	276.362	-1.003	10	30		CAEERN
CC(=O)N1CCC[C@](O)(C(=O)N2CC(O)(CC#N)C2)C1	ZINC000408056594	260203949	/nfs/dbraw/zinc/20/39/49/260203949.db2.gz	JLBQFONSQCCEEA-CYBMUJFWSA-N	0	0	281.312	-1.153	10	30		CAEERN
CN(CCC#N)S(=O)(=O)N1CCO[C@@H](CO)C1	ZINC000408434947	260859833	/nfs/dbraw/zinc/85/98/33/260859833.db2.gz	TWSIHJOEOAVFJP-SECBINFHSA-N	0	0	263.319	-1.230	10	30		CAEERN
C[C@H](CC#N)N(C)S(=O)(=O)N1CCOC[C@@H]1C(N)=O	ZINC000370285461	267306721	/nfs/dbraw/zinc/30/67/21/267306721.db2.gz	NADZGIQUJBXONF-RKDXNWHRSA-N	0	0	290.345	-1.349	10	30		CAEERN
C[C@H](CC#N)N(C)S(=O)(=O)N1CCOC[C@H]1C(N)=O	ZINC000370285458	267306812	/nfs/dbraw/zinc/30/68/12/267306812.db2.gz	NADZGIQUJBXONF-BDAKNGLRSA-N	0	0	290.345	-1.349	10	30		CAEERN
C=CCNC(=O)CN1CCN(C(=O)[C@H]2COCCN2)CC1	ZINC000088370507	327024742	/nfs/dbraw/zinc/02/47/42/327024742.db2.gz	PWQMKUZBUNBRNZ-GFCCVEGCSA-N	0	0	296.371	-1.579	10	30		CAEERN
CN(CCC#N)C(=O)CCN(CC(N)=O)CC(N)=O	ZINC000061806940	522668202	/nfs/dbraw/zinc/66/82/02/522668202.db2.gz	NWLZNCJUTLRHJU-UHFFFAOYSA-N	0	0	269.305	-1.979	10	30		CAEERN
C[C@@H](CN1CCOCC1)NC(=O)C(=O)NCC#N	ZINC000049502446	524623165	/nfs/dbraw/zinc/62/31/65/524623165.db2.gz	QMJXEDGHWDWOKA-VIFPVBQESA-N	0	0	254.290	-1.537	10	30		CAEERN
N#CC1(C(=O)N(CC(N)=O)CC(N)=O)CCOCC1	ZINC000061808860	526430419	/nfs/dbraw/zinc/43/04/19/526430419.db2.gz	ZILIAHFDTGTLMX-UHFFFAOYSA-N	0	0	268.273	-1.894	10	30		CAEERN
Cn1c(=O)c(C#N)c(N2C[C@H](F)C[C@H]2CO)n(C)c1=O	ZINC000370390278	527022747	/nfs/dbraw/zinc/02/27/47/527022747.db2.gz	MCIYSJHHUNRXHG-SFYZADRCSA-N	0	0	282.275	-1.135	10	30		CAEERN
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	ZINC000003802472	527465339	/nfs/dbraw/zinc/46/53/39/527465339.db2.gz	YEEGMPUOCRQFRV-FDDDBJFASA-N	0	0	270.216	-1.893	10	30		CAEERN
Cn1nc(N2CCC[C@H](C=O)C2)c(=O)n(C)c1=O	ZINC000054268840	527555690	/nfs/dbraw/zinc/55/56/90/527555690.db2.gz	AEIXZTLSPITYDH-QMMMGPOBSA-N	0	0	252.274	-1.106	10	30		CAEERN
N#C[C@]1(CO)O[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097536	560194701	/nfs/dbraw/zinc/19/47/01/560194701.db2.gz	MGWCXJDKHMCXRL-XBQSJFCKSA-N	0	0	291.256	-3.544	10	30	in-vitro	CAEERN
C=C(C)[C@@H](C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097532	560194707	/nfs/dbraw/zinc/19/47/07/560194707.db2.gz	KVHIMSJVFJPBKJ-MPVQUNCYSA-N	0	0	259.258	-1.729	10	30	in-vitro	CAEERN
C=C(CCO)C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000005157358	560200998	/nfs/dbraw/zinc/20/09/98/560200998.db2.gz	NABVFHUVYXEKSQ-ZBGLXGBJSA-N	0	0	278.257	-2.732	10	30	in-vitro	CAEERN
C#CCN(C(=O)[C@@H]1CNC(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000112826368	582237131	/nfs/dbraw/zinc/23/71/31/582237131.db2.gz	LWDJWSHZAQUARD-VHSXEESVSA-N	0	0	284.337	-1.229	10	30		CAEERN
C[NH+](C)CC#CCNC(=O)c1cn(CC(=O)[O-])nn1	ZINC000717891488	955150185	/nfs/dbraw/zinc/15/01/85/955150185.db2.gz	MLPDOVXHFVNOQQ-UHFFFAOYSA-N	0	0	265.273	-1.343	10	30		CAEERN
N#CCCC[C@H]([NH3+])C(=O)N1CCNC(=O)[C@@H]1CC(=O)[O-]	ZINC000691612234	976376042	/nfs/dbraw/zinc/37/60/42/976376042.db2.gz	BOZDQRYTETYJMU-IUCAKERBSA-N	0	0	282.300	-1.191	10	30		CAEERN
C=CCn1c(=O)n(C[C@@H]2CO2)c(=O)n(C[C@H]2CO2)c1=O	ZINC000096900042	185126635	/nfs/dbraw/zinc/12/66/35/185126635.db2.gz	NADYEWVQIJRXJM-DTORHVGOSA-N	0	0	281.268	-1.845	10	30		CAEERN
C=CCn1c(=O)n(C[C@@H]2CO2)c(=O)n(C[C@@H]2CO2)c1=O	ZINC000096900041	185126895	/nfs/dbraw/zinc/12/68/95/185126895.db2.gz	NADYEWVQIJRXJM-RKDXNWHRSA-N	0	0	281.268	-1.845	10	30		CAEERN
CN1CCO[C@H](CNC(=O)N2CCO[C@@H](CO)C2)C1	ZINC000330250893	529788197	/nfs/dbraw/zinc/78/81/97/529788197.db2.gz	NDNJXOAEBPBVTD-GHMZBOCLSA-N	0	0	273.333	-1.076	10	30		CAEERN
CN1CC[C@@H](NC(=O)N[C@H]2COC[C@H]2n2ccnn2)C1=O	ZINC000329077403	529792039	/nfs/dbraw/zinc/79/20/39/529792039.db2.gz	QCMKUXXVEXLHDD-KXUCPTDWSA-N	0	0	294.315	-1.048	10	30		CAEERN
CN1CC[C@H](NC(=O)N[C@H]2COC[C@H]2n2ccnn2)C1=O	ZINC000329077404	529802752	/nfs/dbraw/zinc/80/27/52/529802752.db2.gz	QCMKUXXVEXLHDD-LPEHRKFASA-N	0	0	294.315	-1.048	10	30		CAEERN
N/C(CN1CCN(C(=O)[C@H]2COCCO2)CC1)=N\O	ZINC000104066539	185890691	/nfs/dbraw/zinc/89/06/91/185890691.db2.gz	GODNQSRKWSHBRS-SECBINFHSA-N	0	0	272.305	-1.708	10	30		CAEERN
COCCCS(=O)(=O)N1CCN(C/C(N)=N/O)CC1	ZINC000104070953	185892058	/nfs/dbraw/zinc/89/20/58/185892058.db2.gz	BAOAAHYHQQBUKT-UHFFFAOYSA-N	0	0	294.377	-1.283	10	30		CAEERN
Cn1c(N2C[C@H](F)C[C@H]2C(N)=O)c(C#N)c(=O)n(C)c1=O	ZINC000408034818	372868022	/nfs/dbraw/zinc/86/80/22/372868022.db2.gz	VRKLQMSXGRNJSP-SVRRBLITSA-N	0	0	295.274	-1.642	10	30		CAEERN
C#CCO[C@@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO	ZINC000106385059	372944596	/nfs/dbraw/zinc/94/45/96/372944596.db2.gz	QCHWARZEPUERNY-CZULRBLNSA-N	0	0	281.268	-1.906	10	30		CAEERN
N/C(=N/O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N	ZINC000138975741	372958656	/nfs/dbraw/zinc/95/86/56/372958656.db2.gz	DWVZGPBTFUTAAC-UUOKFMHZSA-N	0	0	273.249	-2.829	10	30		CAEERN
CO[C@@H]1CS(=O)(=O)C[C@@H]1Nc1ncncc1C#N	ZINC000596434189	373134706	/nfs/dbraw/zinc/13/47/06/373134706.db2.gz	VHPBULCWJDIVSK-DTWKUNHWSA-N	0	0	268.298	-1.006	10	30		CAEERN
O=C(CS)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000616590874	373216565	/nfs/dbraw/zinc/21/65/65/373216565.db2.gz	QRVZUGZXLFTKTI-NRMOLFOWSA-N	0	0	253.276	-3.168	10	30		CAEERN
C#CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	ZINC000616582908	373189605	/nfs/dbraw/zinc/18/96/05/373189605.db2.gz	LNFVQZQJEGUHLW-UNQZSWDGSA-N	0	0	259.258	-2.420	10	30		CAEERN
O=c1[nH]c(=O)n(C[C@]2(C[C@@H]3CO3)CO2)c(=O)n1C[C@@H]1CO1	ZINC000223559958	373235835	/nfs/dbraw/zinc/23/58/35/373235835.db2.gz	CDZILVGVJDQCAN-DNSOKLHBSA-N	0	0	297.267	-2.345	10	30		CAEERN
C=C(C)C(=O)OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000616625238	373310591	/nfs/dbraw/zinc/31/05/91/373310591.db2.gz	KUQRLZZWFINMDP-APWOSFEXSA-N	0	0	292.284	-2.078	10	30		CAEERN
CS(=O)(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@H]1O	ZINC000616626184	373311197	/nfs/dbraw/zinc/31/11/97/373311197.db2.gz	SRRSBHCHONHCPP-ZFYZTMLRSA-N	0	0	258.248	-3.238	10	30		CAEERN
CS(=O)(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](O)[C@H]1O	ZINC000616626180	373312332	/nfs/dbraw/zinc/31/23/32/373312332.db2.gz	SRRSBHCHONHCPP-FHKSGDNWSA-N	0	0	258.248	-3.238	10	30		CAEERN
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCOC[C@@H]1C(N)=O	ZINC000367085528	373333670	/nfs/dbraw/zinc/33/36/70/373333670.db2.gz	GFFXABWXZHPFLL-DTWKUNHWSA-N	0	0	290.345	-1.491	10	30		CAEERN
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCOC[C@H]1C(N)=O	ZINC000367085529	373333739	/nfs/dbraw/zinc/33/37/39/373333739.db2.gz	GFFXABWXZHPFLL-IUCAKERBSA-N	0	0	290.345	-1.491	10	30		CAEERN
C=CCNC(=O)CNC(=O)NC[C@@H]1CN(C)CCO1	ZINC000180611590	373498554	/nfs/dbraw/zinc/49/85/54/373498554.db2.gz	YVALMDSUCXVECA-SNVBAGLBSA-N	0	0	270.333	-1.082	10	30		CAEERN
C=CCNC(=S)N[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000002201478	373499572	/nfs/dbraw/zinc/49/95/72/373499572.db2.gz	IOXMWFLAELYULE-BQBZGAKWSA-N	0	0	250.345	-1.206	10	30		CAEERN
O=C(NCCN1CCNC(=O)C1)N1CCO[C@@H](CO)C1	ZINC000329286131	373566089	/nfs/dbraw/zinc/56/60/89/373566089.db2.gz	GSWSSIHPVGHANW-SNVBAGLBSA-N	0	0	286.332	-1.134	10	30		CAEERN
CCOC(=O)C1=C[C@H](O)[C@@H](O)[C@H](OS(C)(=O)=O)C1	ZINC000210494210	373567850	/nfs/dbraw/zinc/56/78/50/373567850.db2.gz	XRWVWZDGWXYWDC-DJLDLDEBSA-N	0	0	280.298	-1.054	10	30		CAEERN
CN1CCO[C@@H](CNC(=O)NCCN2C(=O)CCC2=O)C1	ZINC000329397303	373569078	/nfs/dbraw/zinc/56/90/78/373569078.db2.gz	WLFWLVOLNAVKBN-JTQLQIEISA-N	0	0	298.343	-1.030	10	30		CAEERN
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COCc1ccccc1	ZINC000584605648	373657690	/nfs/dbraw/zinc/65/76/90/373657690.db2.gz	HPOAPWNPKAETIW-MROQNXINSA-N	0	0	270.281	-1.154	10	30		CAEERN
CC#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000584615739	373657849	/nfs/dbraw/zinc/65/78/49/373657849.db2.gz	OXBHGCZZADKPMP-BXSSEVMYSA-N	0	0	282.252	-2.046	10	30		CAEERN
N#C[C@@H](NCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000584605640	373658212	/nfs/dbraw/zinc/65/82/12/373658212.db2.gz	GAIBNWDSTFNIAW-VOAKCMCISA-N	0	0	266.297	-1.257	10	30		CAEERN
COc1ccc(/C=N/[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc1	ZINC000584605673	373658791	/nfs/dbraw/zinc/65/87/91/373658791.db2.gz	LGBIIFHETPIPEX-IKQZUPRQSA-N	0	0	297.307	-1.243	10	30		CAEERN
C#C[C@H](O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N	ZINC000584637086	373660532	/nfs/dbraw/zinc/66/05/32/373660532.db2.gz	RVNZPLJOWNDEME-AXTSPUMRSA-N	0	0	281.268	-1.625	10	30		CAEERN
Cn1c(=O)c([N+](=O)[O-])c2n(c1=O)[C@H](O)[C@H](C=O)N2	ZINC000584659661	373660704	/nfs/dbraw/zinc/66/07/04/373660704.db2.gz	PCZHATNMSNYFMD-BBIVZNJYSA-N	0	0	256.174	-2.061	10	30		CAEERN
Cn1c(=O)c([N+](=O)[O-])c2n(c1=O)[C@H](O)[C@@H](C=O)N2	ZINC000584659658	373661573	/nfs/dbraw/zinc/66/15/73/373661573.db2.gz	PCZHATNMSNYFMD-AWFVSMACSA-N	0	0	256.174	-2.061	10	30		CAEERN
Cn1c(C=NNC(N)=S)nc2c1c(=O)[nH]c(=O)n2C	ZINC000584659286	373661577	/nfs/dbraw/zinc/66/15/77/373661577.db2.gz	KWMJBVILPNBFMV-QDEBKDIKSA-N	0	0	281.301	-1.460	10	30		CAEERN
N#Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000026731587	373670399	/nfs/dbraw/zinc/67/03/99/373670399.db2.gz	XOKJUSAYZUAMGJ-NNXMZFEESA-N	0	0	291.267	-1.503	10	30	in-vitro	CAEERN
N#Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000026731591	373672015	/nfs/dbraw/zinc/67/20/15/373672015.db2.gz	XOKJUSAYZUAMGJ-IQEPQDSISA-N	0	0	291.267	-1.503	10	30		CAEERN
C=C1[C@H](CO)[C@@H](O)C[C@@H]1N1C=N[C@@H]2C(=O)N=C(N)N[C@H]21	ZINC000064746230	373740319	/nfs/dbraw/zinc/74/03/19/373740319.db2.gz	JSRKAQIZOGKCJW-WYCDGMCDSA-N	0	0	279.300	-2.233	10	30		CAEERN
C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	ZINC000013348180	373799692	/nfs/dbraw/zinc/79/96/92/373799692.db2.gz	GFLRLITULFAIEW-GEVSDDDWSA-N	0	0	261.274	-1.867	10	30		CAEERN
C=C(C)C(=O)OCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000005976144	374045645	/nfs/dbraw/zinc/04/56/45/374045645.db2.gz	KUQRLZZWFINMDP-KZFLBEFCSA-N	0	0	292.284	-2.078	10	30		CAEERN
C=CCO[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O	ZINC000106380980	374047830	/nfs/dbraw/zinc/04/78/30/374047830.db2.gz	NGZRTPYYZWYZSO-APHKKCJPSA-N	0	0	284.268	-1.642	10	30		CAEERN
C=CCO[C@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O	ZINC000106380977	374048134	/nfs/dbraw/zinc/04/81/34/374048134.db2.gz	AKEONKWEHKPJPA-GRLWKWRFSA-N	0	0	284.268	-1.642	10	30		CAEERN
C=CCO[C@@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000106380972	374048137	/nfs/dbraw/zinc/04/81/37/374048137.db2.gz	AKEONKWEHKPJPA-CZULRBLNSA-N	0	0	284.268	-1.642	10	30		CAEERN
C=CCO[C@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@H]1O	ZINC000106380956	374048246	/nfs/dbraw/zinc/04/82/46/374048246.db2.gz	SUDPDZLUFKFRMW-GRLWKWRFSA-N	0	0	283.284	-1.353	10	30		CAEERN
C#Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O	ZINC000027850260	374085507	/nfs/dbraw/zinc/08/55/07/374085507.db2.gz	YEEGMPUOCRQFRV-CHIQAWFVSA-N	0	0	270.216	-1.893	10	30		CAEERN
NC(=S)NN=C1C[C@H](NNC(N)=S)[C@H]2CO[C@@H]1O2	ZINC000254752152	374139884	/nfs/dbraw/zinc/13/98/84/374139884.db2.gz	IYIRZLBTPVSYQA-OTWZMJIISA-N	0	0	290.374	-1.973	10	30		CAEERN
CO[C@@H]1C[C@@H](CO)N(c2c(C#N)c(=O)n(C)c(=O)n2C)C1	ZINC000408032568	252215517	/nfs/dbraw/zinc/21/55/17/252215517.db2.gz	YXWPTDBVVCYPDG-DTWKUNHWSA-N	0	0	294.311	-1.458	10	30		CAEERN
CC(=O)NC1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1	ZINC000276196882	409540421	/nfs/dbraw/zinc/54/04/21/409540421.db2.gz	XXPXOMBNXCPABI-UHFFFAOYSA-N	0	0	277.284	-1.720	10	30		CAEERN
CO[C@@H]1CS(=O)(=O)C[C@@H]1Nc1cc(C#N)cnn1	ZINC000596432946	409699451	/nfs/dbraw/zinc/69/94/51/409699451.db2.gz	MBXHPRZXIFHGDC-DTWKUNHWSA-N	0	0	268.298	-0.428	10	30		CAEERN
CO[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccc(C#N)nn1	ZINC000596433584	409700149	/nfs/dbraw/zinc/70/01/49/409700149.db2.gz	ICWHRJZWRZQNSP-RKDXNWHRSA-N	0	0	268.298	-0.428	10	30		CAEERN
C#C[C@]1(CO)O[C@@H](n2cnc3c2nc(N)nc3N)C[C@@H]1O	ZINC000003926833	169925861	/nfs/dbraw/zinc/92/58/61/169925861.db2.gz	XDHLSXXFUCIEFB-QRPMWFLTSA-N	0	0	290.283	-1.365	10	30		CAEERN
C=C(CCO)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097684	169931263	/nfs/dbraw/zinc/93/12/63/169931263.db2.gz	SQRUWMQAWMLKPR-DZEUPHNYSA-N	0	0	278.257	-2.732	10	30	biogenic,in-vitro	CAEERN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O	ZINC000004099141	169931331	/nfs/dbraw/zinc/93/13/31/169931331.db2.gz	CWNMDMYGRVHXDR-KQYNXXCUSA-N	0	0	265.229	-1.773	10	30	in-vitro	CAEERN
C=C1[C@@H](O)[C@H](n2cnc3c2nc(N)nc3N)O[C@@H]1CO	ZINC000026384542	171481376	/nfs/dbraw/zinc/48/13/76/171481376.db2.gz	SYZNIBJEDVAINL-VISXPRAWSA-N	0	0	278.272	-1.203	10	30		CAEERN
N#CCCNC(=O)CN1CC[NH+](CC(=O)[O-])CC1	ZINC000035680703	172352359	/nfs/dbraw/zinc/35/23/59/172352359.db2.gz	SJJCTFZEWFRVAS-UHFFFAOYSA-N	0	0	254.290	-1.282	10	30		CAEERN
N#CCNC(=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000037243018	173059014	/nfs/dbraw/zinc/05/90/14/173059014.db2.gz	VJLPPHUMCVSZFX-UHFFFAOYSA-N	0	0	282.281	-1.088	10	30		CAEERN
C=CCO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000044166983	175148517	/nfs/dbraw/zinc/14/85/17/175148517.db2.gz	AKEONKWEHKPJPA-QCNRFFRDSA-N	0	0	284.268	-1.642	10	30		CAEERN
C=CCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000044166988	175148521	/nfs/dbraw/zinc/14/85/21/175148521.db2.gz	NGZRTPYYZWYZSO-QCNRFFRDSA-N	0	0	284.268	-1.642	10	30		CAEERN
C=CCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	ZINC000044166973	175148812	/nfs/dbraw/zinc/14/88/12/175148812.db2.gz	SGODVCJEFNCZPV-QCNRFFRDSA-N	0	0	283.284	-1.353	10	30		CAEERN
NC(=NC(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)NC=O	ZINC000077292860	177250067	/nfs/dbraw/zinc/25/00/67/177250067.db2.gz	KLSAIGPSXJMERX-KAZBKCHUSA-N	0	0	262.222	-2.964	10	30	in-vitro	CAEERN
NC(=NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)NC=O	ZINC000077292857	177250199	/nfs/dbraw/zinc/25/01/99/177250199.db2.gz	KLSAIGPSXJMERX-KVTDHHQDSA-N	0	0	262.222	-2.964	10	30	in-vitro	CAEERN
CN(CCC#N)S(=O)(=O)N1CCOC[C@H]1C(N)=O	ZINC000408118254	260242851	/nfs/dbraw/zinc/24/28/51/260242851.db2.gz	OYFCBFSPUBGBMX-QMMMGPOBSA-N	0	0	276.318	-1.737	10	30		CAEERN
C#CCCCS(=O)(=O)N1CCOC[C@H]1C(N)=O	ZINC000367782533	267117263	/nfs/dbraw/zinc/11/72/63/267117263.db2.gz	PELQGJNWQNVRLR-VIFPVBQESA-N	0	0	260.315	-1.084	10	30		CAEERN
C=CCNC(=S)N[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000005493829	277872264	/nfs/dbraw/zinc/87/22/64/277872264.db2.gz	IOXMWFLAELYULE-RNFRBKRXSA-N	0	0	250.345	-1.206	10	30		CAEERN
CC1(C)O[C@H]2O[C@H]([C@H](O)COS(C)(=O)=O)[C@H](O)[C@H]2O1	ZINC000077301456	281420076	/nfs/dbraw/zinc/42/00/76/281420076.db2.gz	SVZJUFZKGHXMOP-ANZWQOBJSA-N	0	0	298.313	-1.439	10	30	in-vitro	CAEERN
CN1CCN(C(=O)N[C@@H]2CCC(=O)N(C)C2=O)C[C@@H]1C#N	ZINC000333427716	290014990	/nfs/dbraw/zinc/01/49/90/290014990.db2.gz	TVLRPEVILXTEDT-VHSXEESVSA-N	0	0	293.327	-1.017	10	30		CAEERN
C[C@H](C#N)CN(C)S(=O)(=O)N1CCOC[C@@H]1C(N)=O	ZINC000367085531	297953745	/nfs/dbraw/zinc/95/37/45/297953745.db2.gz	GFFXABWXZHPFLL-RKDXNWHRSA-N	0	0	290.345	-1.491	10	30		CAEERN
N#CCCN(CCC#N)C(=O)CN1C[C@@H](O)[C@H](O)C1	ZINC000236541144	333373704	/nfs/dbraw/zinc/37/37/04/333373704.db2.gz	GDBIXRSQGIPUJK-GHMZBOCLSA-N	0	0	266.301	-1.320	10	30		CAEERN
C#CCNC(=O)CNc1ncc(S(N)(=O)=O)s1	ZINC000302705325	527005331	/nfs/dbraw/zinc/00/53/31/527005331.db2.gz	CGNWDMALTHTRHP-UHFFFAOYSA-N	0	0	274.327	-1.048	10	30		CAEERN
O=C[C@H](NC(=O)c1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000005341049	527143840	/nfs/dbraw/zinc/14/38/40/527143840.db2.gz	QCYHKZRHOGVACA-IRCOFANPSA-N	0	0	283.280	-1.941	10	30		CAEERN
CN1CCOC[C@@H]1C(=O)NC[C@@H](O)CN1CCOCC1	ZINC000328942132	545500779	/nfs/dbraw/zinc/50/07/79/545500779.db2.gz	ILAWYVKCEJFPPN-VXGBXAGGSA-N	0	0	287.360	-1.033	10	30		CAEERN
CN1CCO[C@@H](CNC(=O)N2CCS(=O)(=O)CC2)C1	ZINC000329103113	545505839	/nfs/dbraw/zinc/50/58/39/545505839.db2.gz	NPBRERXSFAFRQW-JTQLQIEISA-N	0	0	291.373	-1.039	10	30		CAEERN
CN(C)S(=O)(=O)CCC(=O)N1CC(O)(CC#N)C1	ZINC000408282320	545522019	/nfs/dbraw/zinc/52/20/19/545522019.db2.gz	VWTJTPXNNVPVCX-UHFFFAOYSA-N	0	0	275.330	-1.245	10	30		CAEERN
N#C[C@]1(CO)O[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097537	560194782	/nfs/dbraw/zinc/19/47/82/560194782.db2.gz	MGWCXJDKHMCXRL-NJNULVQQSA-N	0	0	291.256	-3.544	10	30	in-vitro	CAEERN
N#C[C@@]1(CO)O[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097535	560194716	/nfs/dbraw/zinc/19/47/16/560194716.db2.gz	MGWCXJDKHMCXRL-ORWYPTJLSA-N	0	0	291.256	-3.544	10	30	in-vitro	CAEERN
N#C[C@@]1(CO)O[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097534	560194722	/nfs/dbraw/zinc/19/47/22/560194722.db2.gz	MGWCXJDKHMCXRL-IKWTUWAXSA-N	0	0	291.256	-3.544	10	30	in-vitro	CAEERN
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027460	574415039	/nfs/dbraw/zinc/41/50/39/574415039.db2.gz	SIFXMYAHXJGAFC-PHDIDXHHSA-N	0	0	289.292	-2.589	10	30	endogenous,in-vitro	CAEERN
C#CCN(C(=O)[C@@H]1CNC(=O)C1)[C@H]1CCS(=O)(=O)C1	ZINC000112826370	582237088	/nfs/dbraw/zinc/23/70/88/582237088.db2.gz	LWDJWSHZAQUARD-UWVGGRQHSA-N	0	0	284.337	-1.229	10	30		CAEERN
C#CCN(C(=O)[C@H]1CNC(=O)C1)[C@H]1CCS(=O)(=O)C1	ZINC000112826366	582237107	/nfs/dbraw/zinc/23/71/07/582237107.db2.gz	LWDJWSHZAQUARD-ZJUUUORDSA-N	0	0	284.337	-1.229	10	30		CAEERN
C#CCOCCC(=O)NC[C@@H](O)CN1CCOCC1	ZINC000133139303	582272601	/nfs/dbraw/zinc/27/26/01/582272601.db2.gz	BYJNOCBJPJKAPF-GFCCVEGCSA-N	0	0	270.329	-1.164	10	30		CAEERN
C[NH+](C)CC#CCNC(=O)[C@H]1CC(C(=O)[O-])=NO1	ZINC000717882466	969097935	/nfs/dbraw/zinc/09/79/35/969097935.db2.gz	OVTWZXSOKHNZQW-SECBINFHSA-N	0	0	253.258	-1.103	10	30		CAEERN
N#CCCC[C@H]([NH3+])C(=O)N1CCNC(=O)[C@H]1CC(=O)[O-]	ZINC000691612230	976375106	/nfs/dbraw/zinc/37/51/06/976375106.db2.gz	BOZDQRYTETYJMU-DTWKUNHWSA-N	0	0	282.300	-1.191	10	30		CAEERN
N#CCCC[C@@H]([NH3+])C(=O)N1CCNC(=O)[C@H]1CC(=O)[O-]	ZINC000691612237	976375419	/nfs/dbraw/zinc/37/54/19/976375419.db2.gz	BOZDQRYTETYJMU-RKDXNWHRSA-N	0	0	282.300	-1.191	10	30		CAEERN
O=c1n(C[C@@H]2CO2)c(=O)n(C[C@H]2CO2)n1C[C@H]1CO1	ZINC000113108280	230394156	/nfs/dbraw/zinc/39/41/56/230394156.db2.gz	ZTXDHEQQZVFGPK-VGMNWLOBSA-N	0	0	269.257	-1.992	10	30		CAEERN
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)nc1N	ZINC000095589931	185014530	/nfs/dbraw/zinc/01/45/30/185014530.db2.gz	YMKXRPAPIVRDHT-ZBGLXGBJSA-N	0	0	297.267	-3.221	10	30		CAEERN
C=CCn1c(=O)n(C[C@H]2CO2)c(=O)n(C[C@H]2CO2)c1=O	ZINC000096900043	185126902	/nfs/dbraw/zinc/12/69/02/185126902.db2.gz	NADYEWVQIJRXJM-IUCAKERBSA-N	0	0	281.268	-1.845	10	30		CAEERN
CN1CCO[C@H](CNC(=O)N2CCO[C@H](CO)C2)C1	ZINC000330250894	529788201	/nfs/dbraw/zinc/78/82/01/529788201.db2.gz	NDNJXOAEBPBVTD-MNOVXSKESA-N	0	0	273.333	-1.076	10	30		CAEERN
CCCCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000085482989	179080447	/nfs/dbraw/zinc/08/04/47/179080447.db2.gz	WBBXHBDVNMDEBY-SCVMZPAESA-N	0	0	263.290	-2.065	10	30		CAEERN
CC(C)[C@H](C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000005761295	290804520	/nfs/dbraw/zinc/80/45/20/290804520.db2.gz	CQWWASNOGSDPRL-OVHRRVLLSA-N	0	0	261.274	-1.649	10	30	biogenic,in-vitro	CAEERN
N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CCC1	ZINC000004097525	290806640	/nfs/dbraw/zinc/80/66/40/290806640.db2.gz	HBCFZAXOSTUEHA-ZSOJELSESA-N	0	0	271.269	-1.585	10	30	biogenic,in-vitro	CAEERN
C=CCNC(=S)N=NC1NC(=O)C([N+](=O)[O-])C(=O)N1	ZINC000103567011	185849924	/nfs/dbraw/zinc/84/99/24/185849924.db2.gz	QALPDOBXZISXRB-UHFFFAOYSA-N	0	0	286.273	-2.201	10	30		CAEERN
CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OS(C)(=O)=O)[C@H]2O1	ZINC000005234401	372774715	/nfs/dbraw/zinc/77/47/15/372774715.db2.gz	ZKICNBBPPAKCRV-SYHAXYEDSA-N	0	0	298.313	-1.439	10	30		CAEERN
CC[C@@](C)(C#N)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000008197360	372779154	/nfs/dbraw/zinc/77/91/54/372779154.db2.gz	WEWBWVMTOYUPHH-VDNGDJRNSA-N	0	0	261.274	-1.505	10	30	in-man	CAEERN
CCN(CCC#N)C(=O)CN1CCOC[C@H]1C(N)=O	ZINC000092421555	372890658	/nfs/dbraw/zinc/89/06/58/372890658.db2.gz	KQQAXGDIKQAFOT-JTQLQIEISA-N	0	0	268.317	-1.065	10	30		CAEERN
CCN(CCC#N)C(=O)CN1CCOC[C@@H]1C(N)=O	ZINC000092421554	372891028	/nfs/dbraw/zinc/89/10/28/372891028.db2.gz	KQQAXGDIKQAFOT-SNVBAGLBSA-N	0	0	268.317	-1.065	10	30		CAEERN
CN(CCC#N)S(=O)(=O)N1CCO[C@H](CO)C1	ZINC000408434948	372940005	/nfs/dbraw/zinc/94/00/05/372940005.db2.gz	TWSIHJOEOAVFJP-VIFPVBQESA-N	0	0	263.319	-1.230	10	30		CAEERN
C#CCO[C@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@H]1O	ZINC000106385063	372943538	/nfs/dbraw/zinc/94/35/38/372943538.db2.gz	QCHWARZEPUERNY-GRLWKWRFSA-N	0	0	281.268	-1.906	10	30		CAEERN
C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1	ZINC000110358601	373018634	/nfs/dbraw/zinc/01/86/34/373018634.db2.gz	NTSBZEYIEMOWFH-NSHDSACASA-N	0	0	294.355	-1.431	10	30		CAEERN
CO[C@H]1CS(=O)(=O)C[C@@H]1Nc1ncncc1C#N	ZINC000596434190	373134141	/nfs/dbraw/zinc/13/41/41/373134141.db2.gz	VHPBULCWJDIVSK-IUCAKERBSA-N	0	0	268.298	-1.006	10	30		CAEERN
CO[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccnc(C#N)n1	ZINC000596436484	373134192	/nfs/dbraw/zinc/13/41/92/373134192.db2.gz	SGIDWKMDJKRQNL-HTQZYQBOSA-N	0	0	268.298	-1.006	10	30		CAEERN
O=C(CS)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000616590875	373217276	/nfs/dbraw/zinc/21/72/76/373217276.db2.gz	QRVZUGZXLFTKTI-WBAUUHMWSA-N	0	0	253.276	-3.168	10	30		CAEERN
O=c1[nH]c(=O)n(C[C@@]2(C[C@H]3CO3)CO2)c(=O)n1C[C@@H]1CO1	ZINC000223559790	373235504	/nfs/dbraw/zinc/23/55/04/373235504.db2.gz	CDZILVGVJDQCAN-SXMVTHIZSA-N	0	0	297.267	-2.345	10	30		CAEERN
O=c1[nH]c(=O)n(C[C@]2(C[C@H]3CO3)CO2)c(=O)n1C[C@@H]1CO1	ZINC000223559895	373236181	/nfs/dbraw/zinc/23/61/81/373236181.db2.gz	CDZILVGVJDQCAN-JOAULVNJSA-N	0	0	297.267	-2.345	10	30		CAEERN
C=CCNC(=O)CNC(=O)NC[C@H]1CN(C)CCO1	ZINC000180611606	373497344	/nfs/dbraw/zinc/49/73/44/373497344.db2.gz	YVALMDSUCXVECA-JTQLQIEISA-N	0	0	270.333	-1.082	10	30		CAEERN
CC[C@](C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000575231926	373561353	/nfs/dbraw/zinc/56/13/53/373561353.db2.gz	WEWBWVMTOYUPHH-UPMLMMEUSA-N	0	0	261.274	-1.505	10	30		CAEERN
O=C(N[C@H]1COC[C@H]1n1ccnn1)N1CCO[C@H](CO)C1	ZINC000329391615	373569680	/nfs/dbraw/zinc/56/96/80/373569680.db2.gz	SVXXJGKMPYUQMA-GARJFASQSA-N	0	0	297.315	-1.175	10	30		CAEERN
COc1ccc(/C=N/[C@@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000001672136	373628261	/nfs/dbraw/zinc/62/82/61/373628261.db2.gz	NMMULIPYJSFGRK-QEZNVWJHSA-N	0	0	297.307	-1.086	10	30		CAEERN
C#C[C@@H](O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N	ZINC000584637088	373660384	/nfs/dbraw/zinc/66/03/84/373660384.db2.gz	RVNZPLJOWNDEME-UTINFBMNSA-N	0	0	281.268	-1.625	10	30		CAEERN
Cn1c(=O)c([N+](=O)[O-])c2n(c1=O)[C@@H](O)[C@H](C=O)N2	ZINC000584659665	373660519	/nfs/dbraw/zinc/66/05/19/373660519.db2.gz	PCZHATNMSNYFMD-DZSWIPIPSA-N	0	0	256.174	-2.061	10	30		CAEERN
Cn1c(=O)c([N+](=O)[O-])c2n(c1=O)[C@@H](O)[C@@H](C=O)N2	ZINC000584659663	373660730	/nfs/dbraw/zinc/66/07/30/373660730.db2.gz	PCZHATNMSNYFMD-CVYQJGLWSA-N	0	0	256.174	-2.061	10	30		CAEERN
C=C1[C@H](CO)[C@@H](O)C[C@@H]1N1C=N[C@@H]2C(=O)N=C(N)N[C@@H]21	ZINC000064746227	373737549	/nfs/dbraw/zinc/73/75/49/373737549.db2.gz	JSRKAQIZOGKCJW-BQHMLIOBSA-N	0	0	279.300	-2.233	10	30		CAEERN
C=C1[C@H](CO)[C@@H](O)C[C@@H]1N1C=N[C@H]2C(=O)N=C(N)N[C@H]21	ZINC000064746229	373738781	/nfs/dbraw/zinc/73/87/81/373738781.db2.gz	JSRKAQIZOGKCJW-WLRJLXCNSA-N	0	0	279.300	-2.233	10	30		CAEERN
CC[C@@](C)(C#N)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014488930	373818381	/nfs/dbraw/zinc/81/83/81/373818381.db2.gz	WEWBWVMTOYUPHH-FLBSBUHZSA-N	0	0	261.274	-1.505	10	30	endogenous,in-man	CAEERN
C#CCO[C@@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000106385082	373823273	/nfs/dbraw/zinc/82/32/73/373823273.db2.gz	LYDAINNGFSGRDR-CZULRBLNSA-N	0	0	282.252	-2.194	10	30		CAEERN
C=CCNC(=O)NC(=O)CN1CCC[C@@](O)(C(N)=O)C1	ZINC000367490315	374007963	/nfs/dbraw/zinc/00/79/63/374007963.db2.gz	SDBUXGDTKFJCGL-LBPRGKRZSA-N	0	0	284.316	-1.690	10	30		CAEERN
C#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000223939585	374029021	/nfs/dbraw/zinc/02/90/21/374029021.db2.gz	KPLKOOBPQQYUTM-AAQQEJRNSA-N	0	0	268.225	-2.849	10	30		CAEERN
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N	ZINC000080300797	374033459	/nfs/dbraw/zinc/03/34/59/374033459.db2.gz	NCZFDEBKMUJQQO-FDDDBJFASA-N	0	0	267.241	-2.582	10	30		CAEERN
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O	ZINC000084671503	374041667	/nfs/dbraw/zinc/04/16/67/374041667.db2.gz	DSYJZEAWLKMMLW-ZBGLXGBJSA-N	0	0	298.251	-3.510	10	30	in-vitro	CAEERN
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000106380844	374047580	/nfs/dbraw/zinc/04/75/80/374047580.db2.gz	GFLRLITULFAIEW-XXFSISAASA-N	0	0	261.274	-1.867	10	30		CAEERN
C#CCO[C@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O	ZINC000106385087	374050419	/nfs/dbraw/zinc/05/04/19/374050419.db2.gz	LYDAINNGFSGRDR-GRLWKWRFSA-N	0	0	282.252	-2.194	10	30		CAEERN
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)OCc1ccccc1	ZINC000514280151	374062081	/nfs/dbraw/zinc/06/20/81/374062081.db2.gz	WFZOFLXHKAFEDZ-USZNOCQGSA-N	0	0	284.264	-1.628	10	30		CAEERN
CC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000027725636	374077031	/nfs/dbraw/zinc/07/70/31/374077031.db2.gz	HFJMJLXCBVKXNY-OPRDCNLKSA-N	0	0	266.253	-1.451	10	30		CAEERN
COc1ccc(/C=N/[C@@H]2[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000022062191	374113122	/nfs/dbraw/zinc/11/31/22/374113122.db2.gz	NMMULIPYJSFGRK-SPOXPOJASA-N	0	0	297.307	-1.086	10	30		CAEERN
Cc1c(C=N/N=C2\NC(=O)CS2)c(=O)n(C)c(=O)n1C	ZINC000254754064	374138539	/nfs/dbraw/zinc/13/85/39/374138539.db2.gz	BPPSGEOTBZRVGQ-UHFFFAOYSA-N	0	0	295.324	-1.055	10	30		CAEERN
CO[C@H]1C[C@@H](CO)N(c2c(C#N)c(=O)n(C)c(=O)n2C)C1	ZINC000408032022	252214760	/nfs/dbraw/zinc/21/47/60/252214760.db2.gz	YXWPTDBVVCYPDG-IUCAKERBSA-N	0	0	294.311	-1.458	10	30		CAEERN
CO[C@H]1CS(=O)(=O)C[C@@H]1Nc1cc(C#N)cnn1	ZINC000596432947	409700107	/nfs/dbraw/zinc/70/01/07/409700107.db2.gz	MBXHPRZXIFHGDC-IUCAKERBSA-N	0	0	268.298	-0.428	10	30		CAEERN
CO[C@@H]1CS(=O)(=O)C[C@H]1Nc1cc(C#N)cnn1	ZINC000596432948	409701878	/nfs/dbraw/zinc/70/18/78/409701878.db2.gz	MBXHPRZXIFHGDC-RKDXNWHRSA-N	0	0	268.298	-0.428	10	30		CAEERN
CO[C@@H]1CS(=O)(=O)C[C@@H]1Nc1ccc(C#N)nn1	ZINC000596433582	409702007	/nfs/dbraw/zinc/70/20/07/409702007.db2.gz	ICWHRJZWRZQNSP-DTWKUNHWSA-N	0	0	268.298	-0.428	10	30		CAEERN
CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	ZINC000003794610	169913079	/nfs/dbraw/zinc/91/30/79/169913079.db2.gz	QLOCVMVCRJOTTM-SDNRWEOFSA-N	0	0	282.252	-2.481	10	30	investigational	CAEERN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O	ZINC000005139067	170070064	/nfs/dbraw/zinc/07/00/64/170070064.db2.gz	HLJHWWUZHBUUAC-KQYNXXCUSA-N	0	0	283.313	-1.043	10	30	in-vitro	CAEERN
N#Cc1cn(COC(CO)CO)c2nc(N)[nH]c(=O)c12	ZINC000005973822	170164531	/nfs/dbraw/zinc/16/45/31/170164531.db2.gz	HESKXPHOZZLDAZ-UHFFFAOYSA-N	0	0	279.256	-1.494	10	30		CAEERN
CN(C)C=N[n+]1cnn(CCCS(=O)(=O)[O-])c1	ZINC000006451535	170202464	/nfs/dbraw/zinc/20/24/64/170202464.db2.gz	JSKDJPHRJBMCHG-RMKNXTFCSA-O	0	0	262.315	-1.199	10	30		CAEERN
C=C1[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1O	ZINC000006521222	170209434	/nfs/dbraw/zinc/20/94/34/170209434.db2.gz	SOZDVWZNTLEXIE-KHQFGBGNSA-N	0	0	254.242	-1.348	10	30		CAEERN
N=C(NN=C(N)c1nonc1N)c1nonc1N	ZINC000033847830	171822374	/nfs/dbraw/zinc/82/23/74/171822374.db2.gz	JTKJNPMJJQRTOC-UHFFFAOYSA-N	0	0	252.198	-2.357	10	30		CAEERN
N/C(=N/O)C1(C(=O)NCCS(N)(=O)=O)CCCC1	ZINC000044785243	175253858	/nfs/dbraw/zinc/25/38/58/175253858.db2.gz	RZFFVIPXAJXGIY-UHFFFAOYSA-N	0	0	278.334	-1.302	10	30		CAEERN
Cn1cnn(CCC(=O)N2CCN(C)[C@H](C#N)C2)c1=O	ZINC000329147203	227324854	/nfs/dbraw/zinc/32/48/54/227324854.db2.gz	XQKQHQFWMQWZMW-SNVBAGLBSA-N	0	0	278.316	-1.362	10	30		CAEERN
CC(=O)N1CCC[C@@](O)(C(=O)N2CC(O)(CC#N)C2)C1	ZINC000408056595	260204058	/nfs/dbraw/zinc/20/40/58/260204058.db2.gz	JLBQFONSQCCEEA-ZDUSSCGKSA-N	0	0	281.312	-1.153	10	30		CAEERN
CN(CCC#N)S(=O)(=O)N1CCOC[C@@H]1C(N)=O	ZINC000408118253	260242605	/nfs/dbraw/zinc/24/26/05/260242605.db2.gz	OYFCBFSPUBGBMX-MRVPVSSYSA-N	0	0	276.318	-1.737	10	30		CAEERN
CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H]1OC(C)(C)OC[C@H]1O	ZINC000095917853	278130103	/nfs/dbraw/zinc/13/01/03/278130103.db2.gz	GIPVEPOQPWXJJC-SGIHWFKDSA-N	0	0	261.274	-1.437	10	30		CAEERN
C[C@H](C#N)CN(C)S(=O)(=O)N1CCOC[C@H]1C(N)=O	ZINC000367085522	297953820	/nfs/dbraw/zinc/95/38/20/297953820.db2.gz	GFFXABWXZHPFLL-BDAKNGLRSA-N	0	0	290.345	-1.491	10	30		CAEERN
C=CCNC(=O)CN1CCN(C(=O)[C@@H]2COCCN2)CC1	ZINC000088370506	327024680	/nfs/dbraw/zinc/02/46/80/327024680.db2.gz	PWQMKUZBUNBRNZ-LBPRGKRZSA-N	0	0	296.371	-1.579	10	30		CAEERN
C[C@@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@H]1C(N)=O	ZINC000284720701	525061180	/nfs/dbraw/zinc/06/11/80/525061180.db2.gz	UVJGSDCDUGPONB-VXNVDRBHSA-N	0	0	291.311	-1.487	10	30		CAEERN
Cn1c(=O)c(C#N)c(N2C[C@@H](F)C[C@@H]2CO)n(C)c1=O	ZINC000370390277	527022588	/nfs/dbraw/zinc/02/25/88/527022588.db2.gz	MCIYSJHHUNRXHG-JGVFFNPUSA-N	0	0	282.275	-1.135	10	30		CAEERN
C#CCOCCC(=O)NC[C@H](O)CN1CCOCC1	ZINC000133139107	582272599	/nfs/dbraw/zinc/27/25/99/582272599.db2.gz	BYJNOCBJPJKAPF-LBPRGKRZSA-N	0	0	270.329	-1.164	10	30		CAEERN
C#CCCS(=O)(=O)N1CCC[C@](O)(C(N)=O)C1	ZINC000711016190	656798273	/nfs/dbraw/zinc/79/82/73/656798273.db2.gz	LULIBKQVAGGGRQ-SNVBAGLBSA-N	0	0	260.315	-1.348	10	30		CAEERN
C[NH+](C)CC#CCNC(=O)[C@@H]1CC(C(=O)[O-])=NO1	ZINC000717882467	969098167	/nfs/dbraw/zinc/09/81/67/969098167.db2.gz	OVTWZXSOKHNZQW-VIFPVBQESA-N	0	0	253.258	-1.103	10	30		CAEERN
N#CCCC[C@@H]([NH3+])C(=O)N1CCNC(=O)[C@@H]1CC(=O)[O-]	ZINC000691612229	976374707	/nfs/dbraw/zinc/37/47/07/976374707.db2.gz	BOZDQRYTETYJMU-BDAKNGLRSA-N	0	0	282.300	-1.191	10	30		CAEERN
C#CC[N@H+](C)CCCNC(=O)N1CC(O)(C(=O)[O-])C1	ZINC000706517723	977348160	/nfs/dbraw/zinc/34/81/60/977348160.db2.gz	PFKAYCUAMKJJIF-UHFFFAOYSA-N	0	0	269.301	-1.218	10	30		CAEERN
CN1CCO[C@H](CNC(=O)N2CCS(=O)(=O)CC2)C1	ZINC000329103114	529788068	/nfs/dbraw/zinc/78/80/68/529788068.db2.gz	NPBRERXSFAFRQW-SNVBAGLBSA-N	0	0	291.373	-1.039	10	30		CAEERN
CN1CN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC1=O	ZINC000329219983	529815272	/nfs/dbraw/zinc/81/52/72/529815272.db2.gz	AGOYYPVGPZYMFO-DTWKUNHWSA-N	0	0	280.288	-1.137	10	30		CAEERN
C#C[C@]1(O)[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO	ZINC000036430089	372800422	/nfs/dbraw/zinc/80/04/22/372800422.db2.gz	VVIJADJDBPHCKC-WHNOBIIHSA-N	0	0	291.267	-1.977	10	30		CAEERN
CC#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000209429417	372876482	/nfs/dbraw/zinc/87/64/82/372876482.db2.gz	OXBHGCZZADKPMP-LTGWCKQJSA-N	0	0	282.252	-2.458	10	30		CAEERN
CC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)nc1N	ZINC000043771804	372879436	/nfs/dbraw/zinc/87/94/36/372879436.db2.gz	ZRFXOICDDKDRNA-OPRDCNLKSA-N	0	0	265.269	-1.162	10	30		CAEERN
C=C(C)C(=O)OCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000034337783	372984961	/nfs/dbraw/zinc/98/49/61/372984961.db2.gz	KUQRLZZWFINMDP-PORUNHMFSA-N	0	0	292.284	-2.078	10	30		CAEERN
C=C(C)C(=O)OCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000034337787	372986518	/nfs/dbraw/zinc/98/65/18/372986518.db2.gz	KUQRLZZWFINMDP-TYCYOEEFSA-N	0	0	292.284	-2.078	10	30		CAEERN
C=CCNC(=O)CN1CCN(C(=O)[C@H]2CNC(=O)C2)CC1	ZINC000110358599	373018546	/nfs/dbraw/zinc/01/85/46/373018546.db2.gz	NTSBZEYIEMOWFH-LLVKDONJSA-N	0	0	294.355	-1.431	10	30		CAEERN
CO[C@H]1CS(=O)(=O)C[C@H]1Nc1ccnc(C#N)n1	ZINC000596436488	373134664	/nfs/dbraw/zinc/13/46/64/373134664.db2.gz	SGIDWKMDJKRQNL-SFYZADRCSA-N	0	0	268.298	-1.006	10	30		CAEERN
CO[C@H]1CS(=O)(=O)C[C@H]1Nc1ncncc1C#N	ZINC000596434188	373134735	/nfs/dbraw/zinc/13/47/35/373134735.db2.gz	VHPBULCWJDIVSK-BDAKNGLRSA-N	0	0	268.298	-1.006	10	30		CAEERN
O=C(CS)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000616590873	373216081	/nfs/dbraw/zinc/21/60/81/373216081.db2.gz	QRVZUGZXLFTKTI-HYCBYNFESA-N	0	0	253.276	-3.168	10	30		CAEERN
C#CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	ZINC000616582904	373190455	/nfs/dbraw/zinc/19/04/55/373190455.db2.gz	LNFVQZQJEGUHLW-MVCUBJFGSA-N	0	0	259.258	-2.420	10	30		CAEERN
O=c1[nH]c(=O)n(C[C@@]2(C[C@@H]3CO3)CO2)c(=O)n1C[C@@H]1CO1	ZINC000223559846	373234995	/nfs/dbraw/zinc/23/49/95/373234995.db2.gz	CDZILVGVJDQCAN-RWYTXXIDSA-N	0	0	297.267	-2.345	10	30		CAEERN
C=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	ZINC000200757910	373591449	/nfs/dbraw/zinc/59/14/49/373591449.db2.gz	GFLRLITULFAIEW-ZKKRXERASA-N	0	0	261.274	-1.867	10	30		CAEERN
CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	ZINC000575232765	373560608	/nfs/dbraw/zinc/56/06/08/373560608.db2.gz	ZCBCXLRKTUDKOP-PLVKRHQQSA-N	0	0	290.268	-1.978	10	30		CAEERN
CC[C@](C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000575231922	373561407	/nfs/dbraw/zinc/56/14/07/373561407.db2.gz	WEWBWVMTOYUPHH-MJBIWFRBSA-N	0	0	261.274	-1.505	10	30		CAEERN
CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)[C@H](C)O1	ZINC000575232766	373561820	/nfs/dbraw/zinc/56/18/20/373561820.db2.gz	ZCBCXLRKTUDKOP-YSKONMNJSA-N	0	0	290.268	-1.978	10	30		CAEERN
O=C(N[C@H]1COC[C@H]1n1ccnn1)N1CCO[C@@H](CO)C1	ZINC000329391616	373568404	/nfs/dbraw/zinc/56/84/04/373568404.db2.gz	SVXXJGKMPYUQMA-OUAUKWLOSA-N	0	0	297.315	-1.175	10	30		CAEERN
CN1CCO[C@H](CNC(=O)NCCN2C(=O)CCC2=O)C1	ZINC000329397305	373569514	/nfs/dbraw/zinc/56/95/14/373569514.db2.gz	WLFWLVOLNAVKBN-SNVBAGLBSA-N	0	0	298.343	-1.030	10	30		CAEERN
O=C(CCS)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000584639796	373661143	/nfs/dbraw/zinc/66/11/43/373661143.db2.gz	SADDEZIYKKGSCS-YTAJOOCQSA-N	0	0	268.287	-2.351	10	30		CAEERN
CCOC(=O)CNC(=O)C#CC(=O)NCC(=O)OCC	ZINC000584661813	373661482	/nfs/dbraw/zinc/66/14/82/373661482.db2.gz	XNCNQOQSIJXUSY-UHFFFAOYSA-N	0	0	284.268	-1.652	10	30		CAEERN
C#CCO[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O	ZINC000106385090	373823206	/nfs/dbraw/zinc/82/32/06/373823206.db2.gz	SJIYVXTZWZSVLZ-APHKKCJPSA-N	0	0	282.252	-2.194	10	30		CAEERN
C=CCNC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000002201479	373892390	/nfs/dbraw/zinc/89/23/90/373892390.db2.gz	IOXMWFLAELYULE-RQJHMYQMSA-N	0	0	250.345	-1.206	10	30		CAEERN
C=CCNC(=O)NC(=O)CN1CCC[C@](O)(C(N)=O)C1	ZINC000367490314	374005849	/nfs/dbraw/zinc/00/58/49/374005849.db2.gz	SDBUXGDTKFJCGL-GFCCVEGCSA-N	0	0	284.316	-1.690	10	30		CAEERN
C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000034460043	374027582	/nfs/dbraw/zinc/02/75/82/374027582.db2.gz	KPLKOOBPQQYUTM-PNHWDRBUSA-N	0	0	268.225	-2.849	10	30		CAEERN
C=CCO[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O	ZINC000106380982	374047954	/nfs/dbraw/zinc/04/79/54/374047954.db2.gz	NGZRTPYYZWYZSO-GRLWKWRFSA-N	0	0	284.268	-1.642	10	30		CAEERN
C=CCO[C@@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO	ZINC000106380950	374048351	/nfs/dbraw/zinc/04/83/51/374048351.db2.gz	SUDPDZLUFKFRMW-CZULRBLNSA-N	0	0	283.284	-1.353	10	30		CAEERN
CNC(=O)NC1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1	ZINC000282152956	374110666	/nfs/dbraw/zinc/11/06/66/374110666.db2.gz	CAHKSVKNPPPESI-UHFFFAOYSA-N	0	0	292.299	-1.927	10	30		CAEERN
C=C(C)C(=O)OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	ZINC000002572015	374118972	/nfs/dbraw/zinc/11/89/72/374118972.db2.gz	RHFJHODDRQXMMH-RYPBNFRJSA-N	0	0	250.247	-2.458	10	30		CAEERN
CC[C@](C)(C#N)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000008198843	374149835	/nfs/dbraw/zinc/14/98/35/374149835.db2.gz	WEWBWVMTOYUPHH-ZESFFYIMSA-N	0	0	261.274	-1.505	10	30	in-man	CAEERN
Cn1c(=O)c(C#N)c(N2C[C@H](F)C[C@@H]2CO)n(C)c1=O	ZINC000370390276	252190233	/nfs/dbraw/zinc/19/02/33/252190233.db2.gz	MCIYSJHHUNRXHG-HTQZYQBOSA-N	0	0	282.275	-1.135	10	30		CAEERN
Cn1c(=O)c(C#N)c(N2CCO[C@@H](CO)C2)n(C)c1=O	ZINC000408364777	252237061	/nfs/dbraw/zinc/23/70/61/252237061.db2.gz	FAXQBCLLJAUZFA-MRVPVSSYSA-N	0	0	280.284	-1.847	10	30		CAEERN
C=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000242495492	131080295	/nfs/dbraw/zinc/08/02/95/131080295.db2.gz	GFLRLITULFAIEW-ORMBPQIASA-N	0	0	261.274	-1.867	10	30		CAEERN
CO[C@H]1CS(=O)(=O)C[C@H]1Nc1ccc(C#N)nn1	ZINC000596433581	409385997	/nfs/dbraw/zinc/38/59/97/409385997.db2.gz	ICWHRJZWRZQNSP-BDAKNGLRSA-N	0	0	268.298	-0.428	10	30		CAEERN
C=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	ZINC000044166885	409512519	/nfs/dbraw/zinc/51/25/19/409512519.db2.gz	GFLRLITULFAIEW-KAMPLNKDSA-N	0	0	261.274	-1.867	10	30		CAEERN
CC(=O)NCCCN(C)c1c(C#N)c(=O)n(C)c(=O)n1C	ZINC000301286022	409522936	/nfs/dbraw/zinc/52/29/36/409522936.db2.gz	MPRMEPGXFPHFMR-UHFFFAOYSA-N	0	0	293.327	-1.082	10	30		CAEERN
C#Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O	ZINC000005112459	170067281	/nfs/dbraw/zinc/06/72/81/170067281.db2.gz	OFNUFFYMOSNFTB-KXUCPTDWSA-N	0	0	250.254	-1.178	10	30		CAEERN
C=CCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000005157925	170071729	/nfs/dbraw/zinc/07/17/29/170071729.db2.gz	UTLZLBIWJOGXLK-QCNRFFRDSA-N	0	0	284.268	-2.193	10	30		CAEERN
C=CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000005194025	170075431	/nfs/dbraw/zinc/07/54/31/170075431.db2.gz	XUAFMQXKGPTTJN-IVZWLZJFSA-N	0	0	268.269	-1.094	10	30		CAEERN
N#CCNC(=O)CN1CC[NH+](CCC(=O)[O-])CC1	ZINC000035687235	172355219	/nfs/dbraw/zinc/35/52/19/172355219.db2.gz	GTEBNLFWGHVTGD-UHFFFAOYSA-N	0	0	254.290	-1.282	10	30		CAEERN
C=CCO[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO	ZINC000044166969	175148686	/nfs/dbraw/zinc/14/86/86/175148686.db2.gz	SUDPDZLUFKFRMW-QCNRFFRDSA-N	0	0	283.284	-1.353	10	30		CAEERN
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN=Nc1ccccc1	ZINC000004691992	260015913	/nfs/dbraw/zinc/01/59/13/260015913.db2.gz	MAKRUZFBMOBWLJ-NEWJVJFRSA-N	0	0	270.285	-1.480	10	30		CAEERN
CC(C)(NS(C)(=O)=O)C(=O)N1CC(O)(CC#N)C1	ZINC000408159546	260325375	/nfs/dbraw/zinc/32/53/75/260325375.db2.gz	QGPSZSASSHZCNK-UHFFFAOYSA-N	0	0	275.330	-1.199	10	30		CAEERN
CNC(=O)NC1CN(C(=O)[C@H]2C[C@H](OC)CN2C(C)=O)C1	ZINC000328734862	263863833	/nfs/dbraw/zinc/86/38/33/263863833.db2.gz	KHUOVZARWCTIGH-WDEREUQCSA-N	0	0	298.343	-1.034	10	30		CAEERN
C#CCCCS(=O)(=O)N1CCOC[C@@H]1C(N)=O	ZINC000367782532	267117390	/nfs/dbraw/zinc/11/73/90/267117390.db2.gz	PELQGJNWQNVRLR-SECBINFHSA-N	0	0	260.315	-1.084	10	30		CAEERN
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCOC[C@@H]1C(N)=O	ZINC000370285459	267306879	/nfs/dbraw/zinc/30/68/79/267306879.db2.gz	NADZGIQUJBXONF-DTWKUNHWSA-N	0	0	290.345	-1.349	10	30		CAEERN
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCOC[C@H]1C(N)=O	ZINC000370285460	267307007	/nfs/dbraw/zinc/30/70/07/267307007.db2.gz	NADZGIQUJBXONF-IUCAKERBSA-N	0	0	290.345	-1.349	10	30		CAEERN
CC1(C)O[C@H]2O[C@H]([C@@H](O)COS(C)(=O)=O)[C@H](O)[C@H]2O1	ZINC000077301459	281419908	/nfs/dbraw/zinc/41/99/08/281419908.db2.gz	SVZJUFZKGHXMOP-OFPUPOEVSA-N	0	0	298.313	-1.439	10	30	in-vitro	CAEERN
COc1ccc(/C=N\[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@H]2O)cc1	ZINC000261492915	328138678	/nfs/dbraw/zinc/13/86/78/328138678.db2.gz	NMMULIPYJSFGRK-RMYLYXJDSA-N	0	0	297.307	-1.086	10	30		CAEERN
COc1ccc(/C=N\[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)cc1	ZINC000261492916	328138684	/nfs/dbraw/zinc/13/86/84/328138684.db2.gz	NMMULIPYJSFGRK-ZBXJEJADSA-N	0	0	297.307	-1.086	10	30		CAEERN
CN(CCC#N)S(=O)(=O)N1C[C@H](F)C[C@H]1C(N)=O	ZINC000408031089	326932775	/nfs/dbraw/zinc/93/27/75/326932775.db2.gz	QCQKNQZICFHKOV-SFYZADRCSA-N	0	0	278.309	-1.026	10	30		CAEERN
N#CCC1(O)CN(C(=O)CN2CCCS2(=O)=O)C1	ZINC000408159744	327142606	/nfs/dbraw/zinc/14/26/06/327142606.db2.gz	RDNBIHFXVFGKMQ-UHFFFAOYSA-N	0	0	273.314	-1.491	10	30		CAEERN
CC[C@](C)(C#N)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257595491	333186739	/nfs/dbraw/zinc/18/67/39/333186739.db2.gz	WEWBWVMTOYUPHH-OJHQEIPXSA-N	0	0	261.274	-1.505	10	30	endogenous,in-man	CAEERN
COc1ccc(/C=N\[C@@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@H]2O)cc1	ZINC000254898131	523462394	/nfs/dbraw/zinc/46/23/94/523462394.db2.gz	NMMULIPYJSFGRK-VLTOBRBYSA-N	0	0	297.307	-1.086	10	30		CAEERN
C[C@H](/C(N)=N/O)N(C)S(=O)(=O)CCS(C)(=O)=O	ZINC000063144062	525918423	/nfs/dbraw/zinc/91/84/23/525918423.db2.gz	IFFVPWUFPPWHPY-ZCFIWIBFSA-N	0	0	287.363	-1.573	10	30		CAEERN
C=CCNC(=S)N[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000005493830	526664044	/nfs/dbraw/zinc/66/40/44/526664044.db2.gz	IOXMWFLAELYULE-NKWVEPMBSA-N	0	0	250.345	-1.206	10	30		CAEERN
NC(=O)CN(CC(N)=O)Cc1ccc(C#CCO)s1	ZINC000061808474	526880141	/nfs/dbraw/zinc/88/01/41/526880141.db2.gz	IXOPRQOEHGJWJA-UHFFFAOYSA-N	0	0	281.337	-1.136	10	30		CAEERN
Cn1c(=O)c(C#N)c(N2C[C@@H](F)C[C@H]2CO)n(C)c1=O	ZINC000370390279	527022851	/nfs/dbraw/zinc/02/28/51/527022851.db2.gz	MCIYSJHHUNRXHG-YUMQZZPRSA-N	0	0	282.275	-1.135	10	30		CAEERN
CN1CCOC[C@@H]1C(=O)NC[C@H](O)CN1CCOCC1	ZINC000328942124	545501085	/nfs/dbraw/zinc/50/10/85/545501085.db2.gz	ILAWYVKCEJFPPN-NWDGAFQWSA-N	0	0	287.360	-1.033	10	30		CAEERN
N#C[C@]1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H](O)C1	ZINC000004097539	560194784	/nfs/dbraw/zinc/19/47/84/560194784.db2.gz	JRCWYCAEAZEYNW-WTMYBKBASA-N	0	0	287.268	-2.614	10	30	biogenic,in-vitro	CAEERN
C=C(CO)[C@@H](C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097524	560194709	/nfs/dbraw/zinc/19/47/09/560194709.db2.gz	MQTLCYHUTVTHFO-MPVQUNCYSA-N	0	0	275.257	-2.756	10	30	biogenic,in-vitro	CAEERN
CC(C)[C@@H](C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097527	560194718	/nfs/dbraw/zinc/19/47/18/560194718.db2.gz	CQWWASNOGSDPRL-MPVQUNCYSA-N	0	0	261.274	-1.649	10	30	in-vitro	CAEERN
CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCS	ZINC000003869683	571683994	/nfs/dbraw/zinc/68/39/94/571683994.db2.gz	ZNXZGRMVNNHPCA-SECBINFHSA-N	0	0	278.374	-1.082	10	30	endogenous,in-man	CAEERN
C#CCN(C(=O)[C@H]1CNC(=O)C1)[C@@H]1CCS(=O)(=O)C1	ZINC000112826364	582237082	/nfs/dbraw/zinc/23/70/82/582237082.db2.gz	LWDJWSHZAQUARD-NXEZZACHSA-N	0	0	284.337	-1.229	10	30		CAEERN
C#CCCS(=O)(=O)N1CCC[C@@](O)(C(N)=O)C1	ZINC000711016187	656798067	/nfs/dbraw/zinc/79/80/67/656798067.db2.gz	LULIBKQVAGGGRQ-JTQLQIEISA-N	0	0	260.315	-1.348	10	30		CAEERN