N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane

C104H107Cl5N26O5 — CID 159478364

IUPACN-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane
SMILESC.C.C=Cc1nc([C@H](C)Nc2ncnc3c2ncn3Cc2ccc(OC)cc2)cc2cccc(Cl)c12.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(CCN5CCOCC5)n4)ncnc32)cc1.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(Cl)n4)ncnc32)cc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C30H32ClN7O2.C26H23ClN6O.C24H20Cl2N6O.C22H24ClN7O.2CH4/c1-20(26-16-22-4-3-5-24(31)27(22)25(36-26)10-11-37-12-14-40-15-13-37)35-29-28-30(33-18-32-29)38(19-34-28)17-21-6-8-23(39-2)9-7-21;1-4-21-23-18(6-5-7-20(23)27)12-22(32-21)16(2)31-25-24-26(29-14-28-25)33(15-30-24)13-17-8-10-19(34-3)11-9-17;1-14(19-10-16-4-3-5-18(25)20(16)22(26)31-19)30-23-21-24(28-12-27-23)32(13-29-21)11-15-6-8-17(33-2)9-7-15;1-14(28-22-20-21(25-12-24-20)26-13-27-22)18-11-15-3-2-4-16(23)19(15)17(29-18)5-6-30-7-9-31-10-8-30;;/h3-9,16,18-20H,10-15,17H2,1-2H3,(H,32,33,35);4-12,14-16H,1,13H2,2-3H3,(H,28,29,31);3-10,12-14H,11H2,1-2H3,(H,27,28,30);2-4,11-14H,5-10H2,1H3,(H2,24,25,26,27,28);2*1H4/t20-;16-;2*14-;;/m0000../s1
InChIKeyLWRDBVFVSWVXPX-RIZMNIRLSA-N
MW1978.44 g/mol
LogP21.82
Rot. Bonds28

About N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane

N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane (PubChem CID 159478364) has the molecular formula C104H107Cl5N26O5 and a molecular weight of 1978.44 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane.

Molecular Properties

Compound NameN-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane
PubChem CID159478364
Molecular FormulaC104H107Cl5N26O5
Molecular Weight1978.44 g/mol
Exact Mass1974.74
IUPAC NameN-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane
SMILESC.C.C=Cc1nc([C@H](C)Nc2ncnc3c2ncn3Cc2ccc(OC)cc2)cc2cccc(Cl)c12.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(CCN5CCOCC5)n4)ncnc32)cc1.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(Cl)n4)ncnc32)cc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C30H32ClN7O2.C26H23ClN6O.C24H20Cl2N6O.C22H24ClN7O.2CH4/c1-20(26-16-22-4-3-5-24(31)27(22)25(36-26)10-11-37-12-14-40-15-13-37)35-29-28-30(33-18-32-29)38(19-34-28)17-21-6-8-23(39-2)9-7-21;1-4-21-23-18(6-5-7-20(23)27)12-22(32-21)16(2)31-25-24-26(29-14-28-25)33(15-30-24)13-17-8-10-19(34-3)11-9-17;1-14(19-10-16-4-3-5-18(25)20(16)22(26)31-19)30-23-21-24(28-12-27-23)32(13-29-21)11-15-6-8-17(33-2)9-7-15;1-14(28-22-20-21(25-12-24-20)26-13-27-22)18-11-15-3-2-4-16(23)19(15)17(29-18)5-6-30-7-9-31-10-8-30;;/h3-9,16,18-20H,10-15,17H2,1-2H3,(H,32,33,35);4-12,14-16H,1,13H2,2-3H3,(H,28,29,31);3-10,12-14H,11H2,1-2H3,(H,27,28,30);2-4,11-14H,5-10H2,1H3,(H2,24,25,26,27,28);2*1H4/t20-;16-;2*14-;;/m0000../s1
InChIKeyLWRDBVFVSWVXPX-RIZMNIRLSA-N
XLogP21.82
TPSA337.57 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001978.44
LogP ≤ 521.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 87693216
N-[(2-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;N-[(3-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;N-[(4-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;N-[(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;bis(N-[(3-methylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine);N-[(4-methylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine;N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine;N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 159533142
15-Chloro-11-[2-(4-methoxyphenyl)ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;15-chloro-11-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene;11-[2-(4-fluorophenyl)ethyl]-15-methyl-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene;15-methyl-11-(2-phenylethyl)-7,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraene
CID 160175867
2-chloro-4-(2,3-dimethylbutyl)-1-fluorobenzene;4-(2,3-dimethylbutyl)-2-fluoro-1-methoxybenzene;3-(2,3-dimethylbutyl)-5-fluoropyridine;4-(2,3-dimethylbutyl)-2-fluoro-1-(trifluoromethoxy)benzene;3-(2,3-dimethylbutyl)isoquinoline;2-(2,3-dimethylbutyl)pyrazine;3-(2,3-dimethylbutyl)-1H-pyrrolo[2,3-b]pyridine;2-(2,3-dimethylbutyl)quinoxaline;3-(2,3-dimethylbutyl)-5-(trifluoromethyl)pyridine;4-(2-ethyl-3-methylbutyl)-2-fluoro-1-(trifluoromethoxy)benzene;2-fluoro-1-methoxy-4-propylbenzene;1-methoxy-4-propylbenzene;2-methylpropylbenzene;1-propylindole
CID 160220094
N-benzyl-1H-pyrrolo[2,3-b]pyridin-6-amine;N-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-6-amine;N-[(3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;N-[(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;N-[(3-methylphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;N-(2-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-amine;N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine;N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 161229259
[5-chloro-4-[4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] N-[4-[1-[(5S)-5-[[7-[8-chloro-3-[(4-ethylphenyl)carbamoyloxy]naphthalen-1-yl]-4-[(6R)-1-fluoro-6-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]propan-2-yl]phenyl]carbamate
CID 167225408
7-[3-[bis[(4-methoxyphenyl)methyl]amino]-8-chloroisoquinolin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-[(3R)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidin-4-amine
CID 170704622
(S)-N-(1-(8-chloro-1-vinylisoquinolin-3-yl)ethyl)-9-(4-methoxybenzyl)-9H-purin-6-amine
CID 68747790
N-[1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 68747793
(S)-9-(4-methoxybenzyl)-N-(1-(8-chloro-1-methylisoquinolin-3-yl)ethyl)-9H-purin-6-amine
CID 68748691
N-[1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 68748692
N-[(1S)-1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 68749122

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane?
The IUPAC name of N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane (CID 159478364) is N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane.
What is the SMILES notation for N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane?
The canonical SMILES for N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane is C.C.C=Cc1nc([C@H](C)Nc2ncnc3c2ncn3Cc2ccc(OC)cc2)cc2cccc(Cl)c12.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(CCN5CCOCC5)n4)ncnc32)cc1.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(Cl)n4)ncnc32)cc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.
What is the InChIKey of N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane?
The InChIKey is LWRDBVFVSWVXPX-RIZMNIRLSA-N. The full InChI is InChI=1S/C30H32ClN7O2.C26H23ClN6O.C24H20Cl2N6O.C22H24ClN7O.2CH4/c1-20(26-16-22-4-3-5-24(31)27(22)25(36-26)10-11-37-12-14-40-15-13-37)35-29-28-30(33-18-32-29)38(19-34-28)17-21-6-8-23(39-2)9-7-21;1-4-21-23-18(6-5-7-20(23)27)12-22(32-21)16(2)31-25-24-26(29-14-28-25)33(15-30-24)13-17-8-10-19(34-3)11-9-17;1-14(19-10-16-4-3-5-18(25)20(16)22(26)31-19)30-23-21-24(28-12-27-23)32(13-29-21)11-15-6-8-17(33-2)9-7-15;1-14(28-22-20-21(25-12-24-20)26-13-27-22)18-11-15-3-2-4-16(23)19(15)17(29-18)5-6-30-7-9-31-10-8-30;;/h3-9,16,18-20H,10-15,17H2,1-2H3,(H,32,33,35);4-12,14-16H,1,13H2,2-3H3,(H,28,29,31);3-10,12-14H,11H2,1-2H3,(H,27,28,30);2-4,11-14H,5-10H2,1H3,(H2,24,25,26,27,28);2*1H4/t20-;16-;2*14-;;/m0000../s1.
What are the key properties of N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane?
N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane has a molecular weight of 1978.44 g/mol, XLogP of 21.82, 28 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane is sourced from PubChem (CID 159478364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).