N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide

C112H138F4N18O12 — CID 158098535

IUPACN,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NC(C)C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NCc3ccc(C(F)(F)F)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@H](C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H44F4N6O4.C39H48N6O4.C34H46N6O4/c1-4-6-16-47(17-7-5-2)37(52)34-18-25(3)49(46-34)35-15-13-29(45-38(53)44-22-26-12-14-32(33(40)19-26)39(41,42)43)21-31(35)36(51)48-23-28-11-9-8-10-27(28)20-30(48)24-50;1-5-7-20-43(21-8-6-2)38(48)35-22-27(3)45(42-35)36-19-18-32(41-39(49)40-28(4)29-14-10-9-11-15-29)24-34(36)37(47)44-25-31-17-13-12-16-30(31)23-33(44)26-46;1-6-8-16-38(17-9-7-2)33(43)30-18-24(5)40(37-30)31-15-14-27(36-34(44)35-23(3)4)20-29(31)32(42)39-21-26-13-11-10-12-25(26)19-28(39)22-41/h8-15,18-19,21,30,50H,4-7,16-17,20,22-24H2,1-3H3,(H2,44,45,53);9-19,22,24,28,33,46H,5-8,20-21,23,25-26H2,1-4H3,(H2,40,41,49);10-15,18,20,23,28,41H,6-9,16-17,19,21-22H2,1-5H3,(H2,35,36,44)/t30-;28-,33+;28-/m010/s1
InChIKeyFOYSOHJEHDMZPH-QNUOCDETSA-N
MW2004.44 g/mol
LogP19.24
Rot. Bonds38

About N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158098535) has the molecular formula C112H138F4N18O12 and a molecular weight of 2004.44 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID158098535
Molecular FormulaC112H138F4N18O12
Molecular Weight2004.44 g/mol
Exact Mass2003.07
IUPAC NameN,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NC(C)C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NCc3ccc(C(F)(F)F)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@H](C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H44F4N6O4.C39H48N6O4.C34H46N6O4/c1-4-6-16-47(17-7-5-2)37(52)34-18-25(3)49(46-34)35-15-13-29(45-38(53)44-22-26-12-14-32(33(40)19-26)39(41,42)43)21-31(35)36(51)48-23-28-11-9-8-10-27(28)20-30(48)24-50;1-5-7-20-43(21-8-6-2)38(48)35-22-27(3)45(42-35)36-19-18-32(41-39(49)40-28(4)29-14-10-9-11-15-29)24-34(36)37(47)44-25-31-17-13-12-16-30(31)23-33(44)26-46;1-6-8-16-38(17-9-7-2)33(43)30-18-24(5)40(37-30)31-15-14-27(36-34(44)35-23(3)4)20-29(31)32(42)39-21-26-13-11-10-12-25(26)19-28(39)22-41/h8-15,18-19,21,30,50H,4-7,16-17,20,22-24H2,1-3H3,(H2,44,45,53);9-19,22,24,28,33,46H,5-8,20-21,23,25-26H2,1-4H3,(H2,40,41,49);10-15,18,20,23,28,41H,6-9,16-17,19,21-22H2,1-5H3,(H2,35,36,44)/t30-;28-,33+;28-/m010/s1
InChIKeyFOYSOHJEHDMZPH-QNUOCDETSA-N
XLogP19.24
TPSA359.40 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002004.44
LogP ≤ 519.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71610988
N,N-dibutyl-1-[4-[(3,4-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71616338
N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71616340
N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71617484
N,N-dibutyl-1-[4-[(3,4-difluorophenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 78135179
N,N-dibutyl-1-[4-[(3,5-difluorophenyl)carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 78135181
N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 78135663
N,N-dibutyl-1-[4-[[2-(3-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660107
N,N-dibutyl-1-[4-[[1-(4-fluorophenyl)-3-phenylpyrazole-5-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660125
N,N-dibutyl-1-[4-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660231
N,N-dibutyl-1-[4-[[3-(2-fluorophenyl)benzoyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660249
N,N-dibutyl-1-[4-[[2-(4-fluorophenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660275

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide (CID 158098535) is N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NC(C)C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NCc3ccc(C(F)(F)F)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@H](C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is FOYSOHJEHDMZPH-QNUOCDETSA-N. The full InChI is InChI=1S/C39H44F4N6O4.C39H48N6O4.C34H46N6O4/c1-4-6-16-47(17-7-5-2)37(52)34-18-25(3)49(46-34)35-15-13-29(45-38(53)44-22-26-12-14-32(33(40)19-26)39(41,42)43)21-31(35)36(51)48-23-28-11-9-8-10-27(28)20-30(48)24-50;1-5-7-20-43(21-8-6-2)38(48)35-22-27(3)45(42-35)36-19-18-32(41-39(49)40-28(4)29-14-10-9-11-15-29)24-34(36)37(47)44-25-31-17-13-12-16-30(31)23-33(44)26-46;1-6-8-16-38(17-9-7-2)33(43)30-18-24(5)40(37-30)31-15-14-27(36-34(44)35-23(3)4)20-29(31)32(42)39-21-26-13-11-10-12-25(26)19-28(39)22-41/h8-15,18-19,21,30,50H,4-7,16-17,20,22-24H2,1-3H3,(H2,44,45,53);9-19,22,24,28,33,46H,5-8,20-21,23,25-26H2,1-4H3,(H2,40,41,49);10-15,18,20,23,28,41H,6-9,16-17,19,21-22H2,1-5H3,(H2,35,36,44)/t30-;28-,33+;28-/m010/s1.
What are the key properties of N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2004.44 g/mol, XLogP of 19.24, 38 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1R)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylcarbamoylamino)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158098535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).