(4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid

C158H207N19O31 — CID 159460134

About (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid

(4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid (PubChem CID 159460134) has the molecular formula C158H207N19O31 and a molecular weight of 2868.50 g/mol. Its IUPAC name is (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid.

Molecular Properties

• Compound Name: (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid
• PubChem CID: 159460134
• Molecular Formula: C158H207N19O31
• Molecular Weight: 2868.50 g/mol
• Exact Mass: 2866.52
• IUPAC Name: (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCc1cn(CCCCCC(=O)N[C@H](C(=O)CCC(=O)Nc2ccc(COC(=O)NCC3O[C@H](OC[C@H](NC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)C(O)[C@@H](O)[C@H]3O)cc2)C(C)C)nn1)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
• InChI: InChI=1S/C158H207N19O31/c1-11-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-57-75-139(188)167-129(145(193)131(181)74-56-44-42-40-38-26-24-22-20-18-16-12-2)106-206-156-148(196)147(195)146(194)137(208-156)102-165-158(205)207-105-114-77-79-120(80-78-114)166-141(190)85-84-130(180)143(108(7)8)173-140(189)76-58-49-63-90-177-103-121(175-176-177)81-82-122(179)95-117(92-111-65-50-46-51-66-111)151(199)170-126(94-113-69-54-48-55-70-113)134(184)97-116(72-64-89-164-157(162)163)149(197)168-124(73-60-62-88-160)133(183)99-119(104-178)153(201)174-144(110(10)14-4)136(186)100-123(109(9)13-3)154(202)171-127(101-138(161)187)135(185)98-118(93-112-67-52-47-53-68-112)152(200)169-125(83-86-142(191)192)132(182)96-115(71-59-61-87-159)150(198)172-128(155(203)204)91-107(5)6/h46-48,50-55,65-70,77-80,103,107-110,115-119,123-129,131,137,143-148,156,178,181,193-196H,12-14,16,18,20,22,24,26,38,40,42,44,49,56,58-64,71-74,76,81-102,104-106,159-160H2,1-10H3,(H2,161,187)(H,165,205)(H,166,190)(H,167,188)(H,168,197)(H,169,200)(H,170,199)(H,171,202)(H,172,198)(H,173,189)(H,174,201)(H,191,192)(H,203,204)(H4,162,163,164)/t109-,110-,115+,116+,117+,118+,119-,123-,124-,125-,126-,127-,128-,129-,131+,137?,143-,144-,145-,146-,147-,148?,156-/m0/s1
• InChIKey: BXELUCOHZGPCQV-CKDAPCTGSA-N
• XLogP: 8.87
• TPSA: 821.90 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 35
• Rotatable Bonds: 99
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2868.50
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid?

The IUPAC name of (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid (CID 159460134) is (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid.

What is the SMILES notation for (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid?

The canonical SMILES for (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid is [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCc1cn(CCCCCC(=O)N[C@H](C(=O)CCC(=O)Nc2ccc(COC(=O)NCC3O[C@H](OC[C@H](NC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)C(O)[C@@H](O)[C@H]3O)cc2)C(C)C)nn1)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)C[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC.

What is the InChIKey of (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid?

The InChIKey is BXELUCOHZGPCQV-CKDAPCTGSA-N. The full InChI is InChI=1S/C158H207N19O31/c1-11-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-57-75-139(188)167-129(145(193)131(181)74-56-44-42-40-38-26-24-22-20-18-16-12-2)106-206-156-148(196)147(195)146(194)137(208-156)102-165-158(205)207-105-114-77-79-120(80-78-114)166-141(190)85-84-130(180)143(108(7)8)173-140(189)76-58-49-63-90-177-103-121(175-176-177)81-82-122(179)95-117(92-111-65-50-46-51-66-111)151(199)170-126(94-113-69-54-48-55-70-113)134(184)97-116(72-64-89-164-157(162)163)149(197)168-124(73-60-62-88-160)133(183)99-119(104-178)153(201)174-144(110(10)14-4)136(186)100-123(109(9)13-3)154(202)171-127(101-138(161)187)135(185)98-118(93-112-67-52-47-53-68-112)152(200)169-125(83-86-142(191)192)132(182)96-115(71-59-61-87-159)150(198)172-128(155(203)204)91-107(5)6/h46-48,50-55,65-70,77-80,103,107-110,115-119,123-129,131,137,143-148,156,178,181,193-196H,12-14,16,18,20,22,24,26,38,40,42,44,49,56,58-64,71-74,76,81-102,104-106,159-160H2,1-10H3,(H2,161,187)(H,165,205)(H,166,190)(H,167,188)(H,168,197)(H,169,200)(H,170,199)(H,171,202)(H,172,198)(H,173,189)(H,174,201)(H,191,192)(H,203,204)(H4,162,163,164)/t109-,110-,115+,116+,117+,118+,119-,123-,124-,125-,126-,127-,128-,129-,131+,137?,143-,144-,145-,146-,147-,148?,156-/m0/s1.

What are the key properties of (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid?

(4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid has a molecular weight of 2868.50 g/mol, XLogP of 8.87, 99 rotatable bonds, 24 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid is sourced from PubChem (CID 159460134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).