[3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate

C120H146N9O32P — CID 137048754

About [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate

[3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate (PubChem CID 137048754) has the molecular formula C120H146N9O32P and a molecular weight of 2257.49 g/mol. Its IUPAC name is [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate
• PubChem CID: 137048754
• Molecular Formula: C120H146N9O32P
• Molecular Weight: 2257.49 g/mol
• Exact Mass: 2255.98
• IUPAC Name: [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)CC(C)(C)C(=O)NC(C=O)C=O)[C@H](C)[C@@H](C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC1=O.C=C(CC(C)(C)c1cc(P(=O)(O)CC=O)ccc1OC=O)N1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c(O)c(C)c5c(c34)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O5)CC1
• InChI: InChI=1S/C62H73N4O17P.C58H73N5O15/c1-31-18-24-80-62(12)59(75)48-46-47(54(73)38(8)57(48)83-62)55(74)51(64-60(76)33(3)15-13-14-32(2)52(71)36(6)53(72)37(7)56(35(31)5)81-39(9)69)58-50(46)63-49-43(70)26-40(27-45(49)82-58)66-21-19-65(20-22-66)34(4)29-61(10,11)42-28-41(84(77,78)25-23-67)16-17-44(42)79-30-68;1-28(2)25-62-17-19-63(20-18-62)37-22-38(66)44-39(23-37)76-53-45(60-44)41-42-49(70)35(9)52-43(41)54(72)58(12,78-52)75-21-16-29(3)32(6)51(77-40(67)24-57(10,11)56(74)59-36(26-64)27-65)34(8)48(69)33(7)47(68)30(4)14-13-15-31(5)55(73)61-46(53)50(42)71/h13-18,23-24,26-28,30-32,35-37,52-53,56,71-73,75H,4,19-22,25,29H2,1-3,5-12H3,(H,64,76)(H,77,78);13-16,21-23,26-30,32-34,36,47-48,51,68-70,72H,17-20,24-25H2,1-12H3,(H,59,74)(H,61,73)/b14-13+,24-18+,33-15-;14-13+,21-16+,31-15-/t31-,32-,35+,36+,37+,52-,53+,56+,62-;29-,30-,32+,33+,34+,47-,48+,51+,58-/m00/s1
• InChIKey: ZVHSWKZPWIWNSS-GOYNAMPUSA-N
• XLogP: 12.05
• TPSA: 586.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 21
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2257.49
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate?

The IUPAC name of [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate (CID 137048754) is [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate.

What is the SMILES notation for [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate?

The canonical SMILES for [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)CC(C)(C)C(=O)NC(C=O)C=O)[C@H](C)[C@@H](C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC1=O.C=C(CC(C)(C)c1cc(P(=O)(O)CC=O)ccc1OC=O)N1CCN(c2cc(=O)c3nc4c(oc3c2)c2c(=O)c3c(O)c(C)c5c(c34)=C(O)[C@@](C)(O/C=C/[C@H](C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O5)CC1.

What is the InChIKey of [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate?

The InChIKey is ZVHSWKZPWIWNSS-GOYNAMPUSA-N. The full InChI is InChI=1S/C62H73N4O17P.C58H73N5O15/c1-31-18-24-80-62(12)59(75)48-46-47(54(73)38(8)57(48)83-62)55(74)51(64-60(76)33(3)15-13-14-32(2)52(71)36(6)53(72)37(7)56(35(31)5)81-39(9)69)58-50(46)63-49-43(70)26-40(27-45(49)82-58)66-21-19-65(20-22-66)34(4)29-61(10,11)42-28-41(84(77,78)25-23-67)16-17-44(42)79-30-68;1-28(2)25-62-17-19-63(20-18-62)37-22-38(66)44-39(23-37)76-53-45(60-44)41-42-49(70)35(9)52-43(41)54(72)58(12,78-52)75-21-16-29(3)32(6)51(77-40(67)24-57(10,11)56(74)59-36(26-64)27-65)34(8)48(69)33(7)47(68)30(4)14-13-15-31(5)55(73)61-46(53)50(42)71/h13-18,23-24,26-28,30-32,35-37,52-53,56,71-73,75H,4,19-22,25,29H2,1-3,5-12H3,(H,64,76)(H,77,78);13-16,21-23,26-30,32-34,36,47-48,51,68-70,72H,17-20,24-25H2,1-12H3,(H,59,74)(H,61,73)/b14-13+,24-18+,33-15-;14-13+,21-16+,31-15-/t31-,32-,35+,36+,37+,52-,53+,56+,62-;29-,30-,32+,33+,34+,47-,48+,51+,58-/m00/s1.

What are the key properties of [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate?

[3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate has a molecular weight of 2257.49 g/mol, XLogP of 12.05, 21 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[4-[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-30-yl]piperazin-1-yl]-2-methylpent-4-en-2-yl]-4-formyloxyphenyl]-(2-oxoethyl)phosphinic acid;[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-3,7,11,12,14,16,18,22-octamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] 4-(1,3-dioxopropan-2-ylamino)-3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 137048754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).