(3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

C129H155Cl5N28O21S — CID 157403235

About (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide

(3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 157403235) has the molecular formula C129H155Cl5N28O21S and a molecular weight of 2643.17 g/mol. Its IUPAC name is (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
• PubChem CID: 157403235
• Molecular Formula: C129H155Cl5N28O21S
• Molecular Weight: 2643.17 g/mol
• Exact Mass: 2639.01
• IUPAC Name: (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
• SMILES: CC1(C)CN(CC(=O)N2CCC(CC(=O)O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CCCC(C(N)=O)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CCCC(O)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2C[C@@H]3C[C@H]2CN3)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)NC2CCN(S(C)(=O)=O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1
• InChI: InChI=1S/C27H32ClN5O5.C26H33ClN6O5S.C26H31ClN6O4.C25H29ClN6O3.C25H30ClN5O4/c1-27(2)15-33(13-23(34)32-7-4-16(5-8-32)9-24(35)36)22(14-38-27)26(37)31-20-11-17(28)10-19-18-3-6-29-12-21(18)30-25(19)20;1-26(2)15-32(13-23(34)29-17-5-8-33(9-6-17)39(3,36)37)22(14-38-26)25(35)31-20-11-16(27)10-19-18-4-7-28-12-21(18)30-24(19)20;1-26(2)14-33(12-22(34)32-7-3-4-15(11-32)24(28)35)21(13-37-26)25(36)31-19-9-16(27)8-18-17-5-6-29-10-20(17)30-23(18)19;1-25(2)13-31(11-22(33)32-10-15-7-16(32)8-28-15)21(12-35-25)24(34)30-19-6-14(26)5-18-17-3-4-27-9-20(17)29-23(18)19;1-25(2)14-31(12-22(33)30-7-3-4-16(32)11-30)21(13-35-25)24(34)29-19-9-15(26)8-18-17-5-6-27-10-20(17)28-23(18)19/h3,6,10-12,16,22,30H,4-5,7-9,13-15H2,1-2H3,(H,31,37)(H,35,36);4,7,10-12,17,22,30H,5-6,8-9,13-15H2,1-3H3,(H,29,34)(H,31,35);5-6,8-10,15,21,30H,3-4,7,11-14H2,1-2H3,(H2,28,35)(H,31,36);3-6,9,15-16,21,28-29H,7-8,10-13H2,1-2H3,(H,30,34);5-6,8-10,16,21,28,32H,3-4,7,11-14H2,1-2H3,(H,29,34)/t2*22-;15?,21-;15-,16-,21-;16?,21-/m00000/s1
• InChIKey: BNKMTFXXOGFFRU-MGLQXUCYSA-N
• XLogP: 13.47
• TPSA: 611.62 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2643.17
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

The IUPAC name of (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide (CID 157403235) is (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide.

What is the SMILES notation for (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

The canonical SMILES for (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is CC1(C)CN(CC(=O)N2CCC(CC(=O)O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CCCC(C(N)=O)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2CCCC(O)C2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)N2C[C@@H]3C[C@H]2CN3)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.CC1(C)CN(CC(=O)NC2CCN(S(C)(=O)=O)CC2)[C@H](C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CO1.

What is the InChIKey of (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

The InChIKey is BNKMTFXXOGFFRU-MGLQXUCYSA-N. The full InChI is InChI=1S/C27H32ClN5O5.C26H33ClN6O5S.C26H31ClN6O4.C25H29ClN6O3.C25H30ClN5O4/c1-27(2)15-33(13-23(34)32-7-4-16(5-8-32)9-24(35)36)22(14-38-27)26(37)31-20-11-17(28)10-19-18-3-6-29-12-21(18)30-25(19)20;1-26(2)15-32(13-23(34)29-17-5-8-33(9-6-17)39(3,36)37)22(14-38-26)25(35)31-20-11-16(27)10-19-18-4-7-28-12-21(18)30-24(19)20;1-26(2)14-33(12-22(34)32-7-3-4-15(11-32)24(28)35)21(13-37-26)25(36)31-19-9-16(27)8-18-17-5-6-29-10-20(17)30-23(18)19;1-25(2)13-31(11-22(33)32-10-15-7-16(32)8-28-15)21(12-35-25)24(34)30-19-6-14(26)5-18-17-3-4-27-9-20(17)29-23(18)19;1-25(2)14-31(12-22(33)30-7-3-4-16(32)11-30)21(13-35-25)24(34)29-19-9-15(26)8-18-17-5-6-27-10-20(17)28-23(18)19/h3,6,10-12,16,22,30H,4-5,7-9,13-15H2,1-2H3,(H,31,37)(H,35,36);4,7,10-12,17,22,30H,5-6,8-9,13-15H2,1-3H3,(H,29,34)(H,31,35);5-6,8-10,15,21,30H,3-4,7,11-14H2,1-2H3,(H2,28,35)(H,31,36);3-6,9,15-16,21,28-29H,7-8,10-13H2,1-2H3,(H,30,34);5-6,8-10,16,21,28,32H,3-4,7,11-14H2,1-2H3,(H,29,34)/t2*22-;15?,21-;15-,16-,21-;16?,21-/m00000/s1.

What are the key properties of (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide?

(3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 2643.17 g/mol, XLogP of 13.47, 25 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-(3-carbamoylpiperidin-1-yl)-2-oxoethyl]-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide;2-[1-[2-[(5S)-5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]piperidin-4-yl]acetic acid;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 157403235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).