NMRPREDICT: Details of Release Versions

NMRPredict: Details of Database-Releases

NMRPredict Database A for ¹³C
Property	Release Date
¹³C Datebase A	8 / 2015	2 / 2014	12 / 2012	6 / 2011	11 / 2008	11 / 2007
Number of entries in this database	74,997	74,997	74,997	74,998	74,998	74,998
Number of corrected entries since previous release	16	43	664	1,297	87	-
Number of entries having chiral centers	45,114	45,114	45,114	45,115	45,125	45,125
Number of entries having stereochemical information	32,067	32,067	32,066	32,067	32,065	32,065
Total Number of HOSE-Codes for spectrum prediction	953,875	953,877	953,875	953,884	953,883	953,885
Number of HOSE-Codes per entry	12.7	12.7	12.7	12.7	12.7	12.7
Number of entries assigned by 2D-NMR	11,026	11,026	11,026	11,026	11,026	11,026
Period of time when database has been created	Latest Release holds entries created between 1989 and 2005
Literature citations cover the following period of time	Latest Release covers literature citations between 1961 and 2004
Journals evaluated	ACTA.CHEM.SCAND. 1973 to 1988 ACTA.CHIM.HUNG. 1981 to 1983 AGR.BIOL.CHEM. 1983 ANAL.CHEM. 1971 to 1975 ANAL.CHIM.ACTA 1981 ANGEW.CHEM. 1970 to 1992 ARCH.PHARM. 1976 to 1980 AUSTR.J.CHEM. 1976 to 1998 BIOORG.CHEM. 1977 BULL.CH.SOC.JAP. 1975 to 1990 BULL.CHEM.SOC.JPN. 1989 BULL.SOC.CH.BELG. 1977 to 1983 BULL.SOC.CHIM.FR. 1972 to 1994 CAN.J.CHEM. 1965 to 1997 CARBOHYDR.RES. 1981 to 1999 CHEM.BER. 1970 to 1992 CHEM.EUR.J. 1999 CHEM.PHARM.BULL. 1976 to 2000 CHEMIKER-ZTG. 1973 to 1975 COLL.CZ.CH.COMM. 1973 to 1987 HELV.CHIM.ACTA 1972 to 1996 HETEROCYCLES 1976 to 2000 J.AGR.FOOD.CHEM. 1985 J.AM.CHEM.SOC. 1963 to 1990 J.ANTIBIOTICS 1995 to 2000 J.CARBOHYDR.CHEM. 1984 J.CHEM.RES.(M) 1979 J.CHEM.RES.(S) 1980 to 1984 J.CHEM.SOC.CH.COMM. 1968 to 1984 J.CHEM.SOC.PERKIN-1 1972 to 1999 J.CHEM.SOC.PERKIN-2 1972 to 1996 J.FLUOR.CHEM. 1981 to 1987 J.HETCYCL.CHEM. 1977 to 1998 J.MAGN.RES. 1975 to 1979 J.MED.CHEM. 1974 to 1986 J.MOL.STRUCT. 1984 to 1985 J.NAT.PROD. 1979 to 2004 J.ORG.CHEM. 1970 to 1997 J.ORGANOMET.CHEM. 1983 J.PHARM.SCI. 1978 J.PRAKT.CHEM. 1984 to 1990 LIEB.ANN.CHEM. 1975 to 1994 MAGN.RES.CHEM. 1980 to 1999 MH.CHEM. 1974 to 2003 ORG.MAGN.RES. 1970 to 1984 PHARM.ACTA.HELV. 1985 PHYTOCHEM. 1976 to 2003 PLANTA.MED. 1980 to 1998 SCI.PHARM. 1977 to 1985 SPECTROCH.ACTA 1982 to 1984 SPECTROSC.LETT. 1976 to 1983 SYNTHESIS 1989 TETRAH.LETT. 1965 to 1989 TETRAHEDRON 1973 to 1997 Z.NATURFORSCH. 1971 to 1990

NMRPredict Database B for ¹³C
Property	Release Date
¹³C Datebase B	8 / 2015	2 / 2014	12 / 2012	6 / 2011	11 / 2008	11 / 2007
Number of entries in this database	56,549	56,549	56,564	56,565	56,567	56,567
Number of corrected entries since previous release	38	40	451	464	54	-
Number of entries having chiral centers	39,668	39,672	39,672	39,674	39,684	39,684
Number of entries having stereochemical information	30,508	30,503	30,502	30,491	30,480	30,480
Total Number of HOSE-Codes for spectrum prediction	954,869	954,881	955,027	955,050	955,065	955,068
Number of HOSE-Codes per entry	16.9	16.9	16.9	16.9	16.9	16.9
Number of entries assigned by 2D-NMR	25,463	25,463	25,463	25,464	25,466	25,466
Period of time when database has been created	Latest Release holds entries created between 1990 and 2005
Literature citations cover the following period of time	Latest Release covers literature citations between 1973 and 2005
Journals evaluated	ARCH.PHARM. 1982 to 2000 AUSTR.J.CHEM. 1975 to 2003 BULL.SOC.CHIM.FR. 1990 to 1991 CAN.J.CHEM. 1980 to 2001 CARBOHYDR.RES. 1997 to 2000 CHEM.BER. 1973 to 1992 CHEM.EUR.J. 1999 CHEM.PHARM.BULL. 1983 to 1984 HELV.CHIM.ACTA 1980 to 1997 HETEROCYCLES 1985 to 1999 J.AM.CHEM.SOC. 1978 to 2004 J.ANTIBIOTICS 1995 to 2003 J.CHEM.RES. 1993 J.CHEM.SOC.PERKIN-1 1989 to 2000 J.CHEM.SOC.PERKIN-2 1994 to 1999 J.FLUOR.CHEM. 1986 J.HETCYCL.CHEM. 1990 to 1999 J.MED.CHEM. 1996 to 1998 J.MOL.STRUCT. 1989 J.NAT.PROD. 1982 to 2005 J.NUTR.SCI.VITAM. 1975 J.ORG.CHEM. 1977 to 1999 J.ORGANOMET.CHEM. 1978 J.PRAKT.CHEM. 1987 MAGN.RES.CHEM. 1989 to 2000 MH.CHEM. 1988 to 2003 MOLECULES 1996 NAT.PROD.LETT. 1993 PHYTOCHEM. 1981 to 2003 PLANTA.MED. 1979 to 2003 RUSS.J.ORG.CHEM. 2001 to 2002 SCI.PHARM. 1993 to 1996 TETRAH.LETT. 1978 to 1989 TETRAHEDRON 1985 to 1994 Z.NATURFORSCH. 1979

NMRPredict Database H for ¹³C
Property	Release Date
¹³C Datebase H	8 / 2015	2 / 2014	12 / 2012	6 / 2011	11 / 2008	11 / 2007
Number of entries in this database	28,196	28,196	28,196	28,196	28,199	28,199
Number of corrected entries since previous release	7	17	233	4,804	44	-
Number of entries having chiral centers	19,127	19,127	19,127	19,127	19,130	19,130
Number of entries having stereochemical information	15,913	15,913	15,913	15,912	15,915	15,915
Total Number of HOSE-Codes for spectrum prediction	504,688	504,684	504,686	504,686	504,722	504,722
Number of HOSE-Codes per entry	17.9	17.9	17.9	17.9	17.9	17.9
Number of entries assigned by 2D-NMR	11,681	11,681	11,681	11,681	11,681	11,681
Period of time when database has been created	Latest Release holds entries created between 2004 and 2006
Literature citations cover the following period of time	Latest Release covers literature citations between 1978 and 2006
Journals evaluated	AUSTR.J.CHEM. 2001 to 2004 BIOORG.MED.CHEM. 2000 CAN.J.CHEM. 1998 to 2000 CARBOHYDR.RES. 1998 to 1999 CHEM.BIODIV. 2004 CHEM.EUR.J. 1999 CHEM.HET.COMP. 1993 to 2003 CHEM.PHARM.BULL. 1998 to 2003 EUR.J.ORG.CHEM. 2001 FITOTERAPIA 1998 to 2003 FOR.SCI.INT. 1997 to 2005 J.AM.CHEM.SOC. 1990 to 2000 J.ANTIBIOTICS 2003 J.BRAZ.CHEM.SOC. 1990 to 2005 J.CHEM.SOC.PERKIN-1 1993 to 1999 J.CHEM.SOC.PERKIN-2 1994 to 1999 J.CHIN.CHEM.SOC. 1999 to 2005 J.HETCYCL.CHEM. 2000 to 2002 J.NAT.PROD. 1990 to 2005 J.ORG.CHEM. 1983 to 1997 MAGN.RES.CHEM. 1994 to 2003 MAR.DRUGS 2003 to 2004 MH.CHEM. 1989 to 2005 MOLBANK 2002 to 2004 MOLECULES 1996 to 2004 MOLECULES_ONLINE 1998 to 1999 PHYTOCHEM. 1990 to 2003 PLANTA.MED. 2001 to 2003 RUSS.J.ORG.CHEM. 2001 to 2002 TETRAHEDRON 1978 TURK.J.CHEM. 1996 to 2005

NMRPredict Database I for ¹³C
Property	Release Date
¹³C Datebase I	8 / 2015	2 / 2014	12 / 2012	6 / 2011	11 / 2008	11 / 2007
Number of entries in this database	33,587	33,587	33,587	33,587	33,588	-
Number of corrected entries since previous release	18	47	292	2,306	-	-
Number of entries having chiral centers	23,830	23,830	23,830	23,829	23,801	-
Number of entries having stereochemical information	19,223	19,223	19,223	19,223	19,223	-
Total Number of HOSE-Codes for spectrum prediction	486,404	486,404	486,406	486,415	486,438	-
Number of HOSE-Codes per entry	14.5	14.5	14.5	14.5	14.5	-
Number of entries assigned by 2D-NMR	10,533	10,533	10,533	10,533	10,533	-
Period of time when database has been created	Latest Release holds entries created between 2005 and 2008
Literature citations cover the following period of time	Latest Release covers literature citations between 1990 and 2006
Journals evaluated	BIOORG.MED.CHEM. 2000 to 2002 BULL.CH.SOC.ETHIOP. 1993 BULL.KOR.CH.SOC. 2005 CAN.J.CHEM. 2002 to 2005 CHEM.HET.COMP. 1993 to 2006 CHEM.PHARM.BULL. 1996 to 2001 J.AM.CHEM.SOC. 2001 to 2004 J.CHEM.SOC.PERKIN-1 1995 J.CHEM.SOC.PERKIN-2 2001 to 2002 J.HETCYCL.CHEM. 1999 to 2004 J.NAT.PROD. 1990 to 2006 J.ORG.CHEM. 2001 to 2004 MAGN.RES.CHEM. 2001 to 2005 MH.CHEM. 2005 ORG.LETTERS 1999 to 2001 PHYTOCHEM. 1990 to 2005 PLANTA.MED. 2003 RUSS.J.ORG.CHEM. 2003 to 2004

NMRPredict Database J for ¹³C
Property	Release Date
¹³C Datebase J	8 / 2015	2 / 2014	12 / 2012	6 / 2011	11 / 2008	11 / 2007
Number of entries in this database	39,133	39,133	39,133	39,135	-	-
Number of corrected entries since previous release	26	1,914	435	-	-	-
Number of entries having chiral centers	20,735	20,735	20,722	20,724	-	-
Number of entries having stereochemical information	13,588	13,588	13,588	13,587	-	-
Total Number of HOSE-Codes for spectrum prediction	474,115	474,114	474,115	474,140	-	-
Number of HOSE-Codes per entry	12.1	12.1	12.1	12.1	-	-
Number of entries assigned by 2D-NMR	7,109	7,109	7,109	7,109	-	-
Period of time when database has been created	Latest Release holds entries created between 1994 and 2010
Literature citations cover the following period of time	Latest Release covers literature citations between 1990 and 2010
Journals evaluated	AUSTR.J.CHEM. 2005 to 2006 BEIL.J.ORG.CHEM. 2007 BIOORG.MED.CHEM. 2002 to 2003 CAN.J.CHEM. 1991 to 2006 CARBOHYDR.RES. 1999 CHEM.CENTR.J. 2008 CHEM.HET.COMP. 1998 CHEM.PHARM.BULL. 1993 to 2007 CHIN.CHEM.LETT. 2005 to 2006 EUR.J.ORG.CHEM. 2005 to 2010 FOR.SCI.INT. 2005 to 2008 J.AM.CHEM.SOC. 1996 to 2004 J.CHEM.SOC.PERKIN-2 2002 J.ETHNOPHARM. 2006 J.NAT.PROD. 2007 to 2010 J.ORG.CHEM. 1998 to 2008 MAGN.RES.CHEM. 2005 MAR.DRUGS 2005 to 2007 MH.CHEM. 1993 to 2008 MOLECULES 2005 to 2008 ORG.LETTERS 1999 to 2008 PHYTOCHEM. 1990 to 2005 REV.LATINOAMER.QUIM. 2006 to 2008 RUSS.J.ORG.CHEM. 2003 TURK.J.CHEM. 2006 to 2008 Z.NATURFORSCH. 2006

NMRPredict Database K for ¹³C
Property	Release Date
¹³C Datebase K	8 / 2015	2 / 2014	12 / 2012	6 / 2011	11 / 2008	11 / 2007
Number of entries in this database	57,666	36,541	26,197	-	-	-
Number of corrected entries since previous release	20,760	12,530	-	-	-	-
Number of entries having chiral centers	40,334	26,367	19,085	-	-	-
Number of entries having stereochemical information	32,428	21,644	15,382	-	-	-
Total Number of HOSE-Codes for spectrum prediction	1,039,731	667,273	469,951	-	-	-
Number of HOSE-Codes per entry	18.0	18.3	17.9	-	-	-
Number of entries assigned by 2D-NMR	30,352	19,513	13,279	-	-	-
Period of time when database has been created	Latest Release holds entries created between 2010 and 2015
Literature citations cover the following period of time	Latest Release covers literature citations between 1973 and 2014
Journals evaluated	ACTA.CHEM.SCAND. 1994 ACTA.FARM.BONA. 1994 to 2005 ACTA.POL.PH.DRUG.R. 1999 AFR.J.MICBIOL.RES. 2011 to 2013 AFR.J.P.APPL.CHEM. 2009 to 2013 AFR.J.PHARM.PHARMA. 2009 to 2013 AGR.BIOL.CHEM. 1974 to 1991 AM.J.APPL.SCI. 2006 to 2011 AM.J.ESS.OIL.NAT.PR. 2013 ANAL.CHIM.ACTA 1998 to 2005 ANALYST 2005 ARCH.PHARM.RES. 2003 to 2007 ARKIVOC 2007 AS.J.TRAD.MED. 2006 to 2012 ASIAN.J.PL.SCI.RES. 2012 to 2014 AUSTR.J.CHEM. 2008 BEIL.J.ORG.CHEM. 2005 to 2013 BIOL.PHARM.BULL. 1993 BIOORG.MED.CH.LETT. 2001 BIOORG.MED.CHEM. 2004 BOTANICS:TARG.THER. 2013 BRIT.J.PHARM.RES. 2014 C.EUR.J.EN.MAT. 2010 to 2014 CAN.J.CHEM. 2007 to 2008 CHEM.BER. 1987 CHEM.CENTR.J. 2009 to 2014 CHEM.PHARM.BULL. 2005 to 2014 CHEMIKER-ZTG. 1987 CHIN.CHEM.LETT. 2005 to 2006 CLIN.CHEM. 1976 to 2007 D.CHEM.SINICA 2011 to 2014 DARU.J.PH.SCI. 2004 to 2013 DER.PHARM.LETT. 2014 DRUG.DES.DEV.THERAPY 2013 to 2014 DRUG.DISC.THER. 2009 to 2013 DRUG.MET.DISP. 1997 to 2012 DRUG.TEST.ANAL. 2009 to 2013 EUR.J.MED.CHEM. 1989 EUR.J.MED.PLANTS 2012 EURAS.J.FOR.RES. 2000 to 2002 FARMACIA 2009 to 2013 FITOTERAPIA 2004 to 2012 FOOD.ADD.CONT. 1998 to 2007 FOOD.ADD.CONT.A 2009 to 2013 FOOD.CHEM. 2012 to 2014 FOOD.CHEM.TOX. 1995 to 2010 FOR.SCI.INT. 1993 to 2014 FORENSIC.TOXICOL. 2009 to 2013 INDIAN.J.CHEM. 2009 to 2010 INS.BIO.MOL.BIOL. 2001 to 2002 INT.J.BAS.MED.SCI.PH. 2013 INT.J.CHEM.SCI.TECH. 2013 INT.J.NANOMED. 2011 to 2014 INT.J.NAT.PROD.RES. 2013 INV.NEW.DRUGS 2010 to 2013 J.AGR.FOOD.CHEM. 2009 J.AM.CHEM.SOC. 1995 to 2003 J.ANAL.TOX. 1998 to 2009 J.ANTIBIOTICS 1990 to 2013 J.APPL.TOX. 1999 to 2008 J.BRAZ.CHEM.SOC. 1997 to 2013 J.CHIN.CHEM.SOC. 2004 J.CHIN.PHARM.SCI. 1992 to 2013 J.ENERG.MAT. 1997 to 2014 J.FOOD.DRUG.ANAL. 2005 to 2013 J.FOR.SCI.CRIM. 2014 J.FORENSIC.SCI. 2006 to 2012 J.GINSENG.RES. 2010 to 2014 J.HETCYCL.CHEM. 2005 to 2006 J.MASS.SPECTR. 2009 J.MED.CHEM. 2001 to 2010 J.NAT.PROD. 2003 to 2013 J.NUTR.SCI.VITAM. 1978 to 2012 J.ORG.CHEM. 1999 J.PHARM.&PHYTOCHEM. 2012 to 2013 J.PHARM.BIOM.ANAL. 2000 to 2014 J.SOC.ALGER.CHIM. 2008 to 2011 J.ST.BIO.MOL.BIOL. 2007 to 2013 J.TROP.MED.PLANT. 2006 LAT.AM.J.PHARM. 2007 to 2010 LIFE.SCI.J. 2009 to 2014 MAGN.RES.CHEM. 2006 to 2013 MAR.DRUGS 2005 to 2013 METABOLITES 2012 to 2013 MH.CHEM. 2007 MICROGRAM.J. 2003 to 2013 MOLECULES 2005 to 2014 MYCOL.RES. 1995 to 2009 MYCOTOXINS 2006 to 2011 NAT.PROD.LETT. 1998 ORG.LETTERS 2004 to 2006 ORG.MAGN.RES. 1973 ORGANOMETALLICS 1982 to 2007 ORIENT.J.CHEM. 2008 to 2014 PAK.J.BIOL.SCI. 2002 PHARM.ACTA.HELV. 1995 to 1998 PHYTHOPHARM. 2012 to 2013 PHYTOCHEM. 1997 to 2009 PHYTOPHARM. 2012 to 2013 QUIM.NOVA 1981 to 2014 REP.ORG.CHEM. 2012 to 2013 RES.REP.MED.CHEM. 2012 REV.BIOL.TROP. 2001 S.AFR.J.CHEM. 2002 to 2013 SAUDI.PHARM.J. 2010 to 2012 SCI.PHARM. 2006 to 2013 SCIENCE.JUSTICE 2001 to 2013 SPECTROSC.LETT. 1998 to 2009 STEROIDS 1995 to 2012 TETRAH.LETT. 1995 TOX.LETT. 2013 TOXICHEM&KRIMTECH. 2010 to 2013 TOXICON 1995 to 2013 TOXINS 2011 TROP.J.PHARM.RES. 2008 to 2014 TURK.J.CHEM. 2006 to 2008

NMRPredict Database A for ³¹P
Property	Release Date
³¹P Datebase A	8 / 2015	2 / 2014	12 / 2012	7 / 2011	11 / 2008	11 / 2007
Number of entries in this database	22,519	21,032	20,797	18,837	10,522	7,202
Number of corrected entries since previous release	1,463	507	2,760	8,660	2,565	-
Number of entries having chiral centers	13,272	12,278	12,102	10,867	5,925	3,607
Number of entries having stereochemical information	6,412	6,131	6,068	5,327	2,750	1,385
Total Number of HOSE-Codes for spectrum prediction	28,371	26,550	26,318	23,896	13,530	9,470
Number of HOSE-Codes per entry	1.3	1.3	1.3	1.3	1.3	1.3
Number of entries assigned by 2D-NMR	846	779	764	683	407	228
Period of time when database has been created	Latest Release holds entries created between 1989 and 2015
Literature citations cover the following period of time	Latest Release covers literature citations between 1973 and 2014
Journals evaluated	AFR.J.P.APPL.CHEM. 2010 AGR.BIOL.CHEM. 1980 to 1989 ANGEW.CHEM. 1980 to 1984 AUSTR.J.CHEM. 1980 to 2008 BEIL.J.ORG.CHEM. 2005 to 2013 BIOORG.MED.CHEM. 2000 to 2003 BULL.SOC.CHIM.FR. 1978 to 1994 CAN.J.CHEM. 1976 to 2008 CARBOHYDR.RES. 1998 to 1999 CHEM.BER. 1973 to 1992 CHEM.BIODIV. 2004 CHEM.CENTR.J. 2013 to 2014 CHEM.EUR.J. 1999 CHEM.HET.COMP. 1994 to 1999 CHEM.PHARM.BULL. 2000 to 2014 CHIN.CHEM.LETT. 2005 to 2006 D.CHEM.SINICA 2011 to 2012 DRUG.MET.DISP. 1997 to 2009 EUR.J.ORG.CHEM. 2005 to 2006 HELV.CHIM.ACTA 1981 to 1994 HETEROCYCLES 1983 to 1999 INV.NEW.DRUGS 2011 J.AGR.FOOD.CHEM. 2009 J.AM.CHEM.SOC. 1974 to 2004 J.ANTIBIOTICS 1990 to 2006 J.BRAZ.CHEM.SOC. 1996 to 2013 J.CHEM.RES. 1981 J.CHEM.RES.(M) 1979 to 1981 J.CHEM.RES.(S) 1980 to 1982 J.CHEM.SOC.CH.COMM. 1980 to 1984 J.CHEM.SOC.PERKIN-1 1980 to 1999 J.CHEM.SOC.PERKIN-2 1982 to 2002 J.CHIN.CHEM.SOC. 1999 to 2004 J.HETCYCL.CHEM. 1993 to 2006 J.MED.CHEM. 2001 to 2010 J.NAT.PROD. 1999 to 2011 J.ORG.CHEM. 1975 to 2008 J.PHARM.BIOM.ANAL. 2001 J.PRAKT.CHEM. 1984 to 1987 LIEB.ANN.CHEM. 1976 to 1981 LIFE.SCI.J. 2010 to 2014 MAGN.RES.CHEM. 1986 to 2009 MH.CHEM. 1988 to 2008 MOLECULES 1998 to 2014 ORG.LETTERS 1999 to 2006 ORG.MAGN.RES. 1976 to 1984 ORGANOMETALLICS 2007 ORIENT.J.CHEM. 2008 to 2011 PHYTOCHEM. 1994 to 2007 QUIM.NOVA 1996 to 2014 RUSS.J.ORG.CHEM. 2001 to 2004 S.AFR.J.CHEM. 2001 to 2012 SCI.PHARM. 2010 SPECTROCH.ACTA 1984 TETRAH.LETT. 1978 to 1989 TETRAHEDRON 1981 to 1984 TOXICON 2013 Z.NATURFORSCH. 1977 to 1990

NMRPredict Database A for ¹⁹F
Property	Release Date
¹⁹F Datebase A	8 / 2015	2 / 2014	12 / 2012	7 / 2011	11 / 2008	11 / 2007
Number of entries in this database	16,860	15,861	15,570	13,730	7,858	5,582
Number of corrected entries since previous release	1,460	320	1,975	5,477	1,178	-
Number of entries having chiral centers	7,796	7,367	7,273	6,361	3,700	2,311
Number of entries having stereochemical information	4,208	3,944	3,880	3,324	1,951	1,192
Total Number of HOSE-Codes for spectrum prediction	47,376	44,396	43,774	40,566	24,055	19,217
Number of HOSE-Codes per entry	2.8	2.8	2.8	3.0	3.1	3.4
Number of entries assigned by 2D-NMR	669	587	564	511	359	216
Period of time when database has been created	Latest Release holds entries created between 1989 and 2015
Literature citations cover the following period of time	Latest Release covers literature citations between 1966 and 2014
Journals evaluated	AFR.J.P.APPL.CHEM. 2009 to 2010 AGR.BIOL.CHEM. 1988 ANGEW.CHEM. 1979 AUSTR.J.CHEM. 1976 to 2005 BEIL.J.ORG.CHEM. 2005 to 2013 BIOORG.MED.CHEM. 2000 to 2003 BULL.CH.SOC.JAP. 1977 to 1996 BULL.SOC.CHIM.FR. 1978 to 1994 CAN.J.CHEM. 1968 to 2008 CARBOHYDR.RES. 1998 to 1999 CHEM.BER. 1980 to 1992 CHEM.CENTR.J. 2011 CHEM.EUR.J. 1999 CHEM.HET.COMP. 1993 to 1999 CHEM.PHARM.BULL. 1996 to 2014 COLL.CZ.CH.COMM. 1976 to 1996 DRUG.DES.DEV.THERAPY 2013 DRUG.MET.DISP. 1997 to 2003 EUR.J.ORG.CHEM. 2005 to 2006 FARMACIA 2013 FOR.SCI.INT. 2009 to 2013 HELV.CHIM.ACTA 1990 to 1992 HETEROCYCLES 1984 to 1996 J.AGR.FOOD.CHEM. 2009 J.AM.CHEM.SOC. 1966 to 2004 J.ANAL.TOX. 2001 J.ANTIBIOTICS 1992 to 2004 J.BRAZ.CHEM.SOC. 2006 to 2011 J.CHEM.RES. 1981 J.CHEM.RES.(M) 1979 to 1981 J.CHEM.RES.(S) 1980 to 1981 J.CHEM.SOC.CH.COMM. 1980 to 1983 J.CHEM.SOC.PERKIN-1 1976 to 1999 J.CHEM.SOC.PERKIN-2 1976 to 2002 J.CHIN.CHEM.SOC. 1999 J.CHIN.PHARM.SCI. 1999 J.HETCYCL.CHEM. 1990 to 2006 J.MED.CHEM. 2001 to 2010 J.NAT.PROD. 2002 to 2011 J.ORG.CHEM. 1966 to 2004 J.PHARM.BIOM.ANAL. 2007 to 2012 J.PRAKT.CHEM. 1985 LIEB.ANN.CHEM. 1976 to 1990 MAGN.RES.CHEM. 1993 to 2013 MH.CHEM. 1991 to 2008 MOLECULES 2000 to 2014 ORG.LETTERS 1999 to 2006 PHYTOCHEM. 1992 to 2001 RUSS.J.ORG.CHEM. 2001 to 2004 S.AFR.J.CHEM. 2005 SCI.PHARM. 2009 SPECTROSC.LETT. 1998 STEROIDS 2000 to 2012 TETRAH.LETT. 1977 to 1981 TETRAHEDRON 1977 to 1981 TOXICHEM&KRIMTECH. 2010 Z.NATURFORSCH. 1977 to 1990

NMRPredict Database A for ¹⁵N
Property	Release Date
¹⁵N Datebase A	8 / 2015	2 / 2014	12 / 2012	7 / 2011	11 / 2008	11 / 2007
Number of entries in this database	7,941	7,507	7,210	7,243	6,245	5,568
Number of corrected entries since previous release	441	107	262	1,067	470	-
Number of entries having chiral centers	1,664	1,574	1,505	1,506	1,335	1,145
Number of entries having stereochemical information	1,012	961	914	914	821	711
Total Number of HOSE-Codes for spectrum prediction	17,427	16,176	15,453	15,486	13,295	12,144
Number of HOSE-Codes per entry	2.2	2.2	2.1	2.1	2.1	2.2
Number of entries assigned by 2D-NMR	1,623	1,376	1,182	1,182	850	553
Period of time when database has been created	Latest Release holds entries created between 1989 and 2015
Literature citations cover the following period of time	Latest Release covers literature citations between 1976 and 2014
Journals evaluated	ANGEW.CHEM. 1978 to 1985 AUSTR.J.CHEM. 1978 to 2005 BEIL.J.ORG.CHEM. 2011 to 2013 BULL.CH.SOC.JAP. 1986 BULL.CHEM.SOC.JPN. 1986 BULL.SOC.CHIM.FR. 1988 to 1991 C.EUR.J.EN.MAT. 2014 CAN.J.CHEM. 1980 to 2003 CHEM.BER. 1982 to 1992 CHEM.HET.COMP. 1994 to 1999 CHEM.PHARM.BULL. 2000 COLL.CZ.CH.COMM. 1980 to 1987 DRUG.MET.DISP. 2006 to 2008 EUR.J.ORG.CHEM. 2005 to 2006 HELV.CHIM.ACTA 1976 to 1993 HETEROCYCLES 1982 to 1999 J.AM.CHEM.SOC. 1977 to 2004 J.ANTIBIOTICS 1996 to 2003 J.BRAZ.CHEM.SOC. 2005 to 2011 J.CHEM.SOC.PERKIN-1 1978 to 1999 J.CHEM.SOC.PERKIN-2 1977 to 2002 J.ENERG.MAT. 1998 to 2013 J.HETCYCL.CHEM. 1990 to 2006 J.NAT.PROD. 1993 to 2013 J.ORG.CHEM. 1977 to 2004 J.PRAKT.CHEM. 1985 LIEB.ANN.CHEM. 1980 to 1988 MAGN.RES.CHEM. 1985 to 2011 MAR.DRUGS 2013 MH.CHEM. 1981 to 2003 MOLECULES 1996 to 2014 ORG.LETTERS 1999 to 2006 ORG.MAGN.RES. 1979 to 1984 ORIENT.J.CHEM. 2010 PHYTOCHEM. 1994 to 2003 RUSS.J.ORG.CHEM. 2001 to 2004 SPECTROCH.ACTA 1984 TETRAH.LETT. 1978 to 1987 TETRAHEDRON 1983 to 1987 Z.NATURFORSCH. 1977 to 1986

NMRPredict Database A for ²⁹Si
Property	Release Date
²⁹Si Datebase A	8 / 2015	2 / 2014	12 / 2012	7 / 2011	11 / 2008	11 / 2007
Number of entries in this database	2,035	2,035	1,780	1,682	987	673
Number of corrected entries since previous release	111	309	153	742	256	-
Number of entries having chiral centers	655	655	641	592	346	180
Number of entries having stereochemical information	194	194	184	165	93	44
Total Number of HOSE-Codes for spectrum prediction	2,956	2,956	2,656	2,550	1,660	1,153
Number of HOSE-Codes per entry	1.5	1.5	1.5	1.5	1.7	1.7
Number of entries assigned by 2D-NMR	92	92	92	44	25	13
Period of time when database has been created	Latest Release holds entries created between 1989 and 2013
Literature citations cover the following period of time	Latest Release covers literature citations between 1968 and 2012
Journals evaluated	ANGEW.CHEM. 1983 AUSTR.J.CHEM. 1988 to 1998 BIOORG.MED.CHEM. 2002 BULL.CH.SOC.JAP. 1989 BULL.CHEM.SOC.JPN. 1989 BULL.SOC.CHIM.FR. 1992 to 1994 CAN.J.CHEM. 1968 to 2006 CHEM.BER. 1981 to 1992 CHEM.EUR.J. 1999 CHEM.HET.COMP. 1995 to 1999 CHIN.CHEM.LETT. 2005 to 2006 COLL.CZ.CH.COMM. 1976 EUR.J.ORG.CHEM. 2005 to 2006 HELV.CHIM.ACTA 1989 to 1994 HETEROCYCLES 1983 J.AM.CHEM.SOC. 1990 to 2004 J.CHEM.SOC.CH.COMM. 1981 J.CHEM.SOC.PERKIN-1 1996 to 1998 J.CHEM.SOC.PERKIN-2 1999 J.CHIN.CHEM.SOC. 1999 J.FLUOR.CHEM. 1986 J.ORG.CHEM. 1987 to 2003 J.PRAKT.CHEM. 1987 LIEB.ANN.CHEM. 1980 to 1990 MAGN.RES.CHEM. 1993 to 2006 MH.CHEM. 1988 to 2003 MOLECULES 2011 ORG.LETTERS 1999 to 2006 ORG.MAGN.RES. 1973 ORGANOMETALLICS 1982 to 2007 RUSS.J.ORG.CHEM. 2001 to 2003 TETRAH.LETT. 1982 to 1984 Z.NATURFORSCH. 1977 to 1990

NMRPredict Database A for ¹¹B
Property	Release Date
¹¹B Datebase A	8 / 2015	2 / 2014	12 / 2012	7 / 2011	11 / 2008	11 / 2007
Number of entries in this database	2,045	2,045	2,040	1,781	1,097	753
Number of corrected entries since previous release	6	24	510	846	312	-
Number of entries having chiral centers	825	829	826	722	380	214
Number of entries having stereochemical information	227	227	210	174	94	54
Total Number of HOSE-Codes for spectrum prediction	3,089	3,089	3,084	2,761	1,402	915
Number of HOSE-Codes per entry	1.5	1.5	1.5	1.6	1.3	1.2
Period of time when database has been created	Latest Release holds entries created between 1989 and 2013
Literature citations cover the following period of time	Latest Release covers literature citations between 1977 and 2010
Journals evaluated	ARCH.PHARM. 1996 AUSTR.J.CHEM. 1990 to 2006 BIOORG.MED.CHEM. 2002 BULL.SOC.CHIM.FR. 1992 CAN.J.CHEM. 1978 to 2006 CHEM.BER. 1981 to 1992 CHEM.EUR.J. 1999 CHEM.HET.COMP. 1995 to 2002 CHEM.PHARM.BULL. 1999 EUR.J.ORG.CHEM. 2005 to 2006 HETEROCYCLES 1983 to 1985 J.AM.CHEM.SOC. 1994 to 2004 J.CHEM.SOC.PERKIN-1 1997 to 1999 J.CHEM.SOC.PERKIN-2 1996 to 2001 J.FLUOR.CHEM. 1986 J.HETCYCL.CHEM. 2002 to 2004 J.MED.CHEM. 2001 to 2002 J.NAT.PROD. 2010 J.ORG.CHEM. 1977 to 2004 J.PRAKT.CHEM. 1986 MAGN.RES.CHEM. 1993 to 2006 MH.CHEM. 1982 to 2008 ORG.LETTERS 1999 to 2006 SPECTROCH.ACTA 1984 Z.NATURFORSCH. 1989 to 1990

NMRPredict Database A for ¹⁷O
Property	Release Date
¹⁷O Datebase A	8 / 2015	2 / 2014	12 / 2012	7 / 2011	11 / 2008	11 / 2007
Number of entries in this database	5,532	5,533	5,461	5,461	5,180	4,952
Number of corrected entries since previous release	-	30	32	229	197	-
Number of entries having chiral centers	804	805	805	805	769	726
Number of entries having stereochemical information	147	148	148	148	126	119
Total Number of HOSE-Codes for spectrum prediction	9,416	9,417	9,225	9,225	8,762	8,415
Number of HOSE-Codes per entry	1.7	1.7	1.7	1.7	1.7	1.7
Period of time when database has been created	Latest Release holds entries created between 1989 and 2013
Literature citations cover the following period of time	Latest Release covers literature citations between 1961 and 2012
Journals evaluated	ANGEW.CHEM. 1990 BULL.CH.SOC.JAP. 1979 to 1990 BULL.CHEM.SOC.JPN. 1988 to 1990 CAN.J.CHEM. 1969 to 2005 CARBOHYDR.RES. 1978 CHEM.BER. 1980 to 1992 CHEM.HET.COMP. 1993 to 1999 CHEM.PHARM.BULL. 2006 COLL.CZ.CH.COMM. 1978 to 1988 EUR.J.ORG.CHEM. 2006 HELV.CHIM.ACTA 1961 to 1987 HETEROCYCLES 1987 to 1989 INORG.CHEM. 1972 J.AM.CHEM.SOC. 1966 to 2004 J.ANTIBIOTICS 1990 J.CHEM.RES.(S) 1986 to 1987 J.CHEM.SOC.CH.COMM. 1982 to 1991 J.CHEM.SOC.PERKIN-1 1987 J.CHEM.SOC.PERKIN-2 1983 to 2001 J.FLUOR.CHEM. 1983 to 1987 J.HETCYCL.CHEM. 1985 to 2001 J.MAGN.RES. 1973 to 1990 J.ORG.CHEM. 1979 to 2002 J.ORGANOMET.CHEM. 1986 to 1990 J.PRAKT.CHEM. 1990 to 1991 MAGN.RES.CHEM. 1985 to 2006 MH.CHEM. 1993 MOLECULES 1997 to 2012 ORG.LETTERS 2006 ORG.MAGN.RES. 1975 to 1984 SPECTROCH.ACTA 1984 to 1989 SPECTROSC.LETT. 1986 to 1999 SYNTHESIS 1986 TETRAH.LETT. 1979 to 1990 TETRAHEDRON 1980 to 1987

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