smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)OC[C@@H]1NC(=O)[C@H](COS(C)(=O)=O)NC1=O	ZINC000001559217	209759281	/nfs/dbraw/zinc/75/92/81/209759281.db2.gz	KOHLCFGYHMRHNS-WDSKDSINSA-N	0	0	330.340	-3.078	40	30		EAEBRN
CS(=O)(=O)OC[C@H]1NC(=O)[C@@H](COS(C)(=O)=O)NC1=O	ZINC000001559220	374236672	/nfs/dbraw/zinc/23/66/72/374236672.db2.gz	KOHLCFGYHMRHNS-PHDIDXHHSA-N	0	0	330.340	-3.078	40	30		EAEBRN
CCOC(=O)C(Cc1c[nH]c(=O)[nH]c1=O)(C(=O)OCC)[N+](=O)[O-]	ZINC000001562213	374236566	/nfs/dbraw/zinc/23/65/66/374236566.db2.gz	WFXSESHQUVHIIH-UHFFFAOYSA-N	0	0	329.265	-1.253	40	30		EAEBRN
CS(=O)(=O)OCC(=O)NCCNC(=O)COS(C)(=O)=O	ZINC000001615368	374238022	/nfs/dbraw/zinc/23/80/22/374238022.db2.gz	SYTRLSGUNFUNKL-UHFFFAOYSA-N	0	0	332.356	-2.829	40	30		EAEBRN
COS(=O)(=O)CCN(CCOS(C)(=O)=O)S(C)(=O)=O	ZINC000001687536	374236607	/nfs/dbraw/zinc/23/66/07/374236607.db2.gz	GGZNKNUCQNOHEJ-UHFFFAOYSA-N	0	0	339.413	-1.800	40	30		EAEBRN
CS(=O)(=O)OCC(=O)NCCCNC(=O)COS(C)(=O)=O	ZINC000001689395	374237412	/nfs/dbraw/zinc/23/74/12/374237412.db2.gz	BTVYRBYOPRFFSB-UHFFFAOYSA-N	0	0	346.383	-2.439	40	30		EAEBRN
CS(=O)(=O)OCC[C@H](COS(C)(=O)=O)OS(C)(=O)=O	ZINC000002556940	374239667	/nfs/dbraw/zinc/23/96/67/374239667.db2.gz	YJIUOKPKBPEIMF-SSDOTTSWSA-N	0	0	340.397	-1.326	40	30		EAEBRN
CS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)OS(C)(=O)=O	ZINC000002559339	374239607	/nfs/dbraw/zinc/23/96/07/374239607.db2.gz	YJIUOKPKBPEIMF-ZETCQYMHSA-N	0	0	340.397	-1.326	40	30		EAEBRN
NC(=S)NN=C1c2n[nH]nc2C(=NNC(N)=S)c2n[nH]nc21	ZINC000003087693	295200099	/nfs/dbraw/zinc/20/00/99/295200099.db2.gz	NHNSEINFVIXPEA-UHFFFAOYSA-N	0	0	336.370	-2.593	40	30		EAEBRN
Cc1ccc(S(=O)(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000004403308	525513609	/nfs/dbraw/zinc/51/36/09/525513609.db2.gz	FPUAZJWVYCDCTF-YJEKOBHPSA-N	0	0	348.377	-2.305	40	30		EAEBRN
Cc1ccc(S(=O)(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000004403310	525514157	/nfs/dbraw/zinc/51/41/57/525514157.db2.gz	FPUAZJWVYCDCTF-YCPPLUKFSA-N	0	0	348.377	-2.305	40	30		EAEBRN
O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@H]2C(=O)N1/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004742787	304710020	/nfs/dbraw/zinc/71/00/20/304710020.db2.gz	ABPQKJRMXSXZGS-IZAKRJFXSA-N	0	0	342.304	-3.654	40	30		EAEBRN
CS(=O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1OCc1ccccc1	ZINC000004743671	210267764	/nfs/dbraw/zinc/26/77/64/210267764.db2.gz	BTKGHPTZOTWCEF-MRTXSQPYSA-N	0	0	348.373	-1.013	40	30		EAEBRN
CS(=O)(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1OCc1ccccc1	ZINC000004743672	210267827	/nfs/dbraw/zinc/26/78/27/210267827.db2.gz	BTKGHPTZOTWCEF-ZSLBOAEBSA-N	0	0	348.373	-1.013	40	30		EAEBRN
CS(=O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1OCc1ccccc1	ZINC000004743674	210267283	/nfs/dbraw/zinc/26/72/83/210267283.db2.gz	BTKGHPTZOTWCEF-VJTDZRGJSA-N	0	0	348.373	-1.013	40	30		EAEBRN
CS(=O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1OCc1ccccc1	ZINC000004743676	210266940	/nfs/dbraw/zinc/26/69/40/210266940.db2.gz	BTKGHPTZOTWCEF-NDKCEZKHSA-N	0	0	348.373	-1.013	40	30		EAEBRN
C=CCn1c(=O)n(CC=C)c(=O)n(CCN2C(=O)C=CC2=O)c1=O	ZINC000004745096	210267157	/nfs/dbraw/zinc/26/71/57/210267157.db2.gz	RNDMQWNDPFRNDG-UHFFFAOYSA-N	0	0	332.316	-1.531	40	30		EAEBRN
NC(=S)N/N=C\Cn1ccc(=O)n(C/C=N\NC(N)=S)c1=O	ZINC000004921546	374241817	/nfs/dbraw/zinc/24/18/17/374241817.db2.gz	DHEFDNPLCJTGJR-JAIUMMMNSA-N	0	0	342.410	-2.352	40	30		EAEBRN
Cc1ccc([S@@](=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000005081638	526092005	/nfs/dbraw/zinc/09/20/05/526092005.db2.gz	LJTSWVTZNNSXPT-VYLWKFAISA-N	0	0	332.378	-1.971	40	30		EAEBRN
Cc1ccc([S@](=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000005081640	526093802	/nfs/dbraw/zinc/09/38/02/526093802.db2.gz	LJTSWVTZNNSXPT-JZMHHRPDSA-N	0	0	332.378	-1.971	40	30		EAEBRN
Cc1ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000005086104	525516870	/nfs/dbraw/zinc/51/68/70/525516870.db2.gz	FPUAZJWVYCDCTF-INVPXBSBSA-N	0	0	348.377	-2.305	40	30		EAEBRN
Cc1ccc(S(=O)(=O)N/N=C\[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000005086105	525515694	/nfs/dbraw/zinc/51/56/94/525515694.db2.gz	FPUAZJWVYCDCTF-JOAKCNFUSA-N	0	0	348.377	-2.305	40	30		EAEBRN
CCOc1c(C#N)c2c(ncnc2N)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005389746	374389536	/nfs/dbraw/zinc/38/95/36/374389536.db2.gz	RLXGZFZDCXKEDV-SRXVSCBRSA-N	0	0	335.320	-1.105	40	30		EAEBRN
CCOc1c(C#N)c2c(ncnc2N)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005389747	374388064	/nfs/dbraw/zinc/38/80/64/374388064.db2.gz	RLXGZFZDCXKEDV-MWMDWWONSA-N	0	0	335.320	-1.105	40	30		EAEBRN
CCOc1c(C#N)c2c(ncnc2N)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005389748	374388987	/nfs/dbraw/zinc/38/89/87/374388987.db2.gz	RLXGZFZDCXKEDV-QPJVAMMUSA-N	0	0	335.320	-1.105	40	30		EAEBRN
CCOc1c(C#N)c2c(ncnc2N)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005389749	210455077	/nfs/dbraw/zinc/45/50/77/210455077.db2.gz	RLXGZFZDCXKEDV-GQYFUAMRSA-N	0	0	335.320	-1.105	40	30		EAEBRN
CC(C)N=Nc1nc2c(ncnc2N)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005389847	374243214	/nfs/dbraw/zinc/24/32/14/374243214.db2.gz	OJWWZTVAPDQPMI-YWZCALJYSA-N	0	0	337.340	-1.172	40	30		EAEBRN
CC(C)N=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005389848	210454443	/nfs/dbraw/zinc/45/44/43/210454443.db2.gz	OJWWZTVAPDQPMI-YLJFRXORSA-N	0	0	337.340	-1.172	40	30		EAEBRN
CC(C)N=Nc1nc2c(ncnc2N)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005389849	210455214	/nfs/dbraw/zinc/45/52/14/210455214.db2.gz	OJWWZTVAPDQPMI-CIPNSKCISA-N	0	0	337.340	-1.172	40	30		EAEBRN
CC(C)N=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005389850	374243012	/nfs/dbraw/zinc/24/30/12/374243012.db2.gz	OJWWZTVAPDQPMI-UKHPNBTGSA-N	0	0	337.340	-1.172	40	30		EAEBRN
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@@H](O)O[C@@H](CO)[C@H]2O)cc1	ZINC000005664920	374245319	/nfs/dbraw/zinc/24/53/19/374245319.db2.gz	SEZGCVGCUSMQCH-CLPYTZEMSA-N	0	0	334.346	-1.500	40	30		EAEBRN
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)O[C@@H](CO)[C@H]2O)cc1	ZINC000005664924	201658060	/nfs/dbraw/zinc/65/80/60/201658060.db2.gz	SEZGCVGCUSMQCH-QWQWKMKNSA-N	0	0	334.346	-1.500	40	30		EAEBRN
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@@H](O)O[C@@H](CO)[C@@H]2O)cc1	ZINC000005664926	210510741	/nfs/dbraw/zinc/51/07/41/210510741.db2.gz	SEZGCVGCUSMQCH-YYHQMBLXSA-N	0	0	334.346	-1.500	40	30		EAEBRN
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@@H](O)O[C@@H](CO)[C@@H]2O)cc1	ZINC000005664929	374245282	/nfs/dbraw/zinc/24/52/82/374245282.db2.gz	SEZGCVGCUSMQCH-WJTVCTBASA-N	0	0	334.346	-1.500	40	30		EAEBRN
O=C1NC(=NN=C[C@H](O)[C@H](O)[C@H](O)CO)NC1=Cc1ccccc1	ZINC000005832161	527040598	/nfs/dbraw/zinc/04/05/98/527040598.db2.gz	IZFWHMMSFXMNEO-MRLJKINRSA-N	0	0	334.332	-1.836	40	30		EAEBRN
CS(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(C)(=O)=O	ZINC000008214535	374247932	/nfs/dbraw/zinc/24/79/32/374247932.db2.gz	ODOISJJCWUVNDJ-WCTZXXKLSA-N	0	0	338.356	-3.618	40	30	investigational	EAEBRN
Cc1ccc([S@@](=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000008627859	414828945	/nfs/dbraw/zinc/82/89/45/414828945.db2.gz	LJTSWVTZNNSXPT-NPCPDHRYSA-N	0	0	332.378	-1.971	40	30		EAEBRN
Cc1ccc([S@](=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000008627860	414828014	/nfs/dbraw/zinc/82/80/14/414828014.db2.gz	LJTSWVTZNNSXPT-ZUXVWSRLSA-N	0	0	332.378	-1.971	40	30		EAEBRN
NC(=O)C(=CNC(=S)N/N=C1/C(=O)Nc2ccccc21)C(N)=O	ZINC000008651805	374246948	/nfs/dbraw/zinc/24/69/48/374246948.db2.gz	RYGYMHRGMCYGOV-UHFFFAOYSA-N	0	0	332.345	-1.339	40	30		EAEBRN
O=C1NC(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C\c1ccccc1	ZINC000008665856	414827543	/nfs/dbraw/zinc/82/75/43/414827543.db2.gz	IZFWHMMSFXMNEO-GKTCZDSSSA-N	0	0	334.332	-1.836	40	30		EAEBRN
O=C1NC(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C/c1ccccc1	ZINC000008665857	414828847	/nfs/dbraw/zinc/82/88/47/414828847.db2.gz	IZFWHMMSFXMNEO-SPFCGWQLSA-N	0	0	334.332	-1.836	40	30		EAEBRN
COC(=O)C(NNc1ccccc1[N+](=O)[O-])C(=O)[C@H](O)[C@H](O)CO	ZINC000016189558	211889589	/nfs/dbraw/zinc/88/95/89/211889589.db2.gz	AWZZFVOYACHGNR-QCDIDDLFSA-N	0	0	343.292	-1.389	40	30		EAEBRN
NC(=S)N/N=C/Cn1ccc(=O)n(C/C=N/NC(N)=S)c1=O	ZINC000017013786	374260209	/nfs/dbraw/zinc/26/02/09/374260209.db2.gz	DHEFDNPLCJTGJR-BEMXLOBJSA-N	0	0	342.410	-2.352	40	30		EAEBRN
NC(=S)N/N=C/Cn1ccc(=O)n(C/C=N\NC(N)=S)c1=O	ZINC000017377246	374260282	/nfs/dbraw/zinc/26/02/82/374260282.db2.gz	DHEFDNPLCJTGJR-YOJFEVEQSA-N	0	0	342.410	-2.352	40	30		EAEBRN
NC(=S)N/N=C/Cn1c(=O)ccn(C/C=N\NC(N)=S)c1=O	ZINC000017377248	374259543	/nfs/dbraw/zinc/25/95/43/374259543.db2.gz	DHEFDNPLCJTGJR-XDUSUKGOSA-N	0	0	342.410	-2.352	40	30		EAEBRN
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(C)CC2)[C@H]1O	ZINC000022922198	275747036	/nfs/dbraw/zinc/74/70/36/275747036.db2.gz	GKPSSTPMUOJNRK-XGFWRYKXSA-N	0	0	326.397	-1.428	40	30	biogenic,in-vitro	EAEBRN
C=CCn1c2c(nc(N)[nH]c2=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000027108674	374980412	/nfs/dbraw/zinc/98/04/12/374980412.db2.gz	VDCRFBBZFHHYGT-FCKMSMMTSA-N	0	0	339.308	-2.734	40	30		EAEBRN
O=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O	ZINC000030729629	375223905	/nfs/dbraw/zinc/22/39/05/375223905.db2.gz	OUSLYTBGQGKTME-PUOUXSMHSA-N	0	0	343.288	-2.056	40	30	biogenic,in-vitro	EAEBRN
O=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O	ZINC000030729633	375223053	/nfs/dbraw/zinc/22/30/53/375223053.db2.gz	OUSLYTBGQGKTME-TWTZXXGESA-N	0	0	343.288	-2.056	40	30	in-vitro	EAEBRN
CC(=O)N[C@@H]1[C@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@@H]1[C@@H](O)[C@@H](O)CO	ZINC000031356855	375226207	/nfs/dbraw/zinc/22/62/07/375226207.db2.gz	ARAIBEBZBOPLMB-JSKNTUGKSA-N	0	0	332.313	-3.786	40	30		EAEBRN
O=C1NC(N/N=C\[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C\c1ccccc1	ZINC000031871627	527057200	/nfs/dbraw/zinc/05/72/00/527057200.db2.gz	IZFWHMMSFXMNEO-DJYZBBSYSA-N	0	0	334.332	-1.836	40	30		EAEBRN
NC(=NO)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2[nH]cnc(=NO)c12	ZINC000033913331	526807370	/nfs/dbraw/zinc/80/73/70/526807370.db2.gz	VDRNYDUPTSTUEE-VBKWPLKRSA-N	0	0	340.296	-2.062	40	30	in-vitro	EAEBRN
O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@H]2C(=O)N1/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000038801837	304710021	/nfs/dbraw/zinc/71/00/21/304710021.db2.gz	ABPQKJRMXSXZGS-FFYSLRDZSA-N	0	0	342.304	-3.654	40	30		EAEBRN
O=C(NC1CC[NH2+]CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]	ZINC000043206319	303744873	/nfs/dbraw/zinc/74/48/73/303744873.db2.gz	SMOBCLHAZXOKDQ-ZJUUUORDSA-N	0	0	348.381	-1.142	40	30	investigational	EAEBRN
CC(=O)[C@@H](O)[C@@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@](O)(C=O)C(C)=O	ZINC000059895393	278225376	/nfs/dbraw/zinc/22/53/76/278225376.db2.gz	RZBDNMLCXKERMD-DHGKCCLASA-N	0	0	348.304	-3.544	40	30		EAEBRN
C[C@@H]1C(=O)O[C@@H]2CCN3C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	ZINC000061971799	296263713	/nfs/dbraw/zinc/26/37/13/296263713.db2.gz	HYJVJRUXRDRLNM-FIMWVWONSA-N	0	0	341.360	-1.181	40	30		EAEBRN
C[C@H]1C(=O)O[C@@H]2CCN3C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	ZINC000061971800	374295654	/nfs/dbraw/zinc/29/56/54/374295654.db2.gz	HYJVJRUXRDRLNM-LIIRVNAYSA-N	0	0	341.360	-1.181	40	30		EAEBRN
C[C@@H]1C(=O)O[C@H]2CCN3C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	ZINC000061971801	296263975	/nfs/dbraw/zinc/26/39/75/296263975.db2.gz	HYJVJRUXRDRLNM-YPPWIFJPSA-N	0	0	341.360	-1.181	40	30		EAEBRN
C[C@H]1C(=O)O[C@H]2CCN3C[C@H]4O[C@@]4(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	ZINC000061971802	374295097	/nfs/dbraw/zinc/29/50/97/374295097.db2.gz	HYJVJRUXRDRLNM-WKNJGTBNSA-N	0	0	341.360	-1.181	40	30		EAEBRN
C[C@H](NC(=O)[C@H]([NH3+])C[C@H](O)C(=O)[O-])[C@H](O)[C@@]12C[C@@H]1CC=CC2=O	ZINC000067911837	299224782	/nfs/dbraw/zinc/22/47/82/299224782.db2.gz	SYGQXRLXOOXDRP-LRNGUSLPSA-N	0	0	326.349	-1.450	40	30	biogenic,in-vitro	EAEBRN
C[C@@H](NC(=O)[C@H]([NH3+])C[C@H](O)C(=O)[O-])[C@H](O)[C@@]12C[C@@H]1CC=CC2=O	ZINC000067911840	296099862	/nfs/dbraw/zinc/09/98/62/296099862.db2.gz	SYGQXRLXOOXDRP-UWNSELRZSA-N	0	0	326.349	-1.450	40	30	biogenic,in-vitro	EAEBRN
C[C@H](NC(=O)[C@H]([NH3+])C[C@H](O)C(=O)[O-])[C@@H](O)[C@@]12C[C@@H]1CC=CC2=O	ZINC000067911842	299224712	/nfs/dbraw/zinc/22/47/12/299224712.db2.gz	SYGQXRLXOOXDRP-IWULYNHJSA-N	0	0	326.349	-1.450	40	30	biogenic,in-vitro	EAEBRN
C[C@@H](NC(=O)[C@H]([NH3+])C[C@H](O)C(=O)[O-])[C@@H](O)[C@@]12C[C@@H]1CC=CC2=O	ZINC000067911843	296099900	/nfs/dbraw/zinc/09/99/00/296099900.db2.gz	SYGQXRLXOOXDRP-ACWRPMIZSA-N	0	0	326.349	-1.450	40	30	biogenic,in-vitro	EAEBRN
CS(=O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COS(C)(=O)=O	ZINC000085431603	217667118	/nfs/dbraw/zinc/66/71/18/217667118.db2.gz	ODOISJJCWUVNDJ-KVFPUHGPSA-N	0	0	338.356	-3.618	40	30		EAEBRN
CS(=O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COS(C)(=O)=O	ZINC000085431607	374332103	/nfs/dbraw/zinc/33/21/03/374332103.db2.gz	ODOISJJCWUVNDJ-XUTVFYLZSA-N	0	0	338.356	-3.618	40	30		EAEBRN
CS(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COS(C)(=O)=O	ZINC000085431608	374332668	/nfs/dbraw/zinc/33/26/68/374332668.db2.gz	ODOISJJCWUVNDJ-ULAWRXDQSA-N	0	0	338.356	-3.618	40	30		EAEBRN
O=C(ON1C(=O)CCC1=O)[C@H](O)[C@H](O)C(=O)ON1CC(=O)CC1=O	ZINC000100353614	374345757	/nfs/dbraw/zinc/34/57/57/374345757.db2.gz	XJDYOZKKTWBGMQ-VHSXEESVSA-N	0	0	344.232	-3.425	40	30		EAEBRN
O=C(ON1CC(=O)CC1=O)[C@@H](O)[C@H](O)C(=O)ON1C(=O)CCC1=O	ZINC000100353618	374346272	/nfs/dbraw/zinc/34/62/72/374346272.db2.gz	XJDYOZKKTWBGMQ-UWVGGRQHSA-N	0	0	344.232	-3.425	40	30		EAEBRN
O=C(ON1CC(=O)CC1=O)[C@H](O)[C@@H](O)C(=O)ON1C(=O)CCC1=O	ZINC000100353621	526433483	/nfs/dbraw/zinc/43/34/83/526433483.db2.gz	XJDYOZKKTWBGMQ-NXEZZACHSA-N	0	0	344.232	-3.425	40	30		EAEBRN
O=C(ON1CC(=O)CC1=O)[C@H](O)[C@H](O)C(=O)ON1C(=O)CCC1=O	ZINC000100353623	526433010	/nfs/dbraw/zinc/43/30/10/526433010.db2.gz	XJDYOZKKTWBGMQ-ZJUUUORDSA-N	0	0	344.232	-3.425	40	30		EAEBRN
O=C(COCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000100484655	526924579	/nfs/dbraw/zinc/92/45/79/526924579.db2.gz	PTIALSJRKNBZIO-UHFFFAOYSA-N	0	0	328.233	-1.783	40	30		EAEBRN
CN(CCO)C1=C(N2CC2)C(=O)C(N(C)CCO)=C(N2CC2)C1=O	ZINC000100969355	414845273	/nfs/dbraw/zinc/84/52/73/414845273.db2.gz	ZWJVEPYNBXQEFJ-UHFFFAOYSA-N	0	0	336.392	-1.959	40	30		EAEBRN
CS(=O)(=O)O[C@H]([C@H](O)CO)[C@@H](OS(C)(=O)=O)[C@H](O)CO	ZINC000104050920	295542273	/nfs/dbraw/zinc/54/22/73/295542273.db2.gz	VGFGPWKIJVCELG-XUTVFYLZSA-N	0	0	338.356	-3.618	40	30		EAEBRN
CS(=O)(=O)O[C@H]([C@H](O)CO)[C@H](OS(C)(=O)=O)[C@H](O)CO	ZINC000104050924	295542306	/nfs/dbraw/zinc/54/23/06/295542306.db2.gz	VGFGPWKIJVCELG-WCTZXXKLSA-N	0	0	338.356	-3.618	40	30		EAEBRN
CS(=O)(=O)O[C@H]([C@H](O)CO)[C@@H](OS(C)(=O)=O)[C@@H](O)CO	ZINC000104050930	295542237	/nfs/dbraw/zinc/54/22/37/295542237.db2.gz	VGFGPWKIJVCELG-KVFPUHGPSA-N	0	0	338.356	-3.618	40	30		EAEBRN
CS(=O)(=O)O[C@H]([C@H](O)CO)[C@H](OS(C)(=O)=O)[C@@H](O)CO	ZINC000104050936	219342768	/nfs/dbraw/zinc/34/27/68/219342768.db2.gz	VGFGPWKIJVCELG-ULAWRXDQSA-N	0	0	338.356	-3.618	40	30		EAEBRN
CN(C)/C=N\n1cnc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000104158919	219354187	/nfs/dbraw/zinc/35/41/87/219354187.db2.gz	AOBJKBCRNHLATM-LCRDZIHFSA-N	0	0	338.324	-2.443	40	30		EAEBRN
CN(C)/C=N/n1cnc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000104158921	219354169	/nfs/dbraw/zinc/35/41/69/219354169.db2.gz	AOBJKBCRNHLATM-XLLICRRZSA-N	0	0	338.324	-2.443	40	30		EAEBRN
CN(C)/C=N\n1cnc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000104158928	523969604	/nfs/dbraw/zinc/96/96/04/523969604.db2.gz	AOBJKBCRNHLATM-DZBNAGANSA-N	0	0	338.324	-2.443	40	30		EAEBRN
CN(C)/C=N/n1cnc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000104158931	219354122	/nfs/dbraw/zinc/35/41/22/219354122.db2.gz	AOBJKBCRNHLATM-UWSCYKTNSA-N	0	0	338.324	-2.443	40	30		EAEBRN
CS(=O)(=O)OC[C@H]1NC(=O)[C@H](COS(C)(=O)=O)NC1=O	ZINC000104190609	219359018	/nfs/dbraw/zinc/35/90/18/219359018.db2.gz	KOHLCFGYHMRHNS-OLQVQODUSA-N	0	0	330.340	-3.078	40	30		EAEBRN
CC(=O)ON[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]	ZINC000169748281	278220223	/nfs/dbraw/zinc/22/02/23/278220223.db2.gz	IPRWOKVOZGKBHQ-UFGQHTETSA-N	0	0	348.312	-3.644	40	30		EAEBRN
C[C@H](NC(=O)[C@H]([NH3+])C[C@H](O)C(=O)[O-])[C@H](O)[C@]12C[C@H]1CC=CC2=O	ZINC000253389937	299224802	/nfs/dbraw/zinc/22/48/02/299224802.db2.gz	SYGQXRLXOOXDRP-IHXMKVFCSA-N	0	0	326.349	-1.450	40	30	biogenic,in-vitro	EAEBRN
CC1(C)CC(=O)C=C(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1CO	ZINC000299817850	374660114	/nfs/dbraw/zinc/66/01/14/374660114.db2.gz	XBRXLXOCHNGHBC-PEZGRIKUSA-N	0	0	346.376	-1.663	40	30	biogenic,in-vitro	EAEBRN
CN(C)C=[NH+]c1[n-]c(=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000328578068	415060586	/nfs/dbraw/zinc/06/05/86/415060586.db2.gz	VBDFGPWFFLJGON-HTRDNUTPSA-N	0	0	338.324	-1.635	40	30		EAEBRN