benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride

C121H153Cl6F3N30O19 — CID 167645214

About benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 167645214) has the molecular formula C121H153Cl6F3N30O19 and a molecular weight of 2601.46 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride
• PubChem CID: 167645214
• Molecular Formula: C121H153Cl6F3N30O19
• Molecular Weight: 2601.46 g/mol
• Exact Mass: 2597.00
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1.CN1CCC[C@H]1CO.Cl.Clc1nc(Cl)c2c(n1)CNC2.O=C(O)C(F)(F)F.[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c2CN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CNC3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CNCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H41N7O5.C26H33N7O3.C25H29ClN6O4.C14H17N3O2.C11H13Cl2N3O2.C6H5Cl2N3.C6H13NO.C2HF3O2.ClH/c1-31(2,3)43-29(39)37-18-25-26(19-37)33-28(41-21-23-12-9-13-35(23)5)34-27(25)36-14-15-38(24(17-36)16-32-4)30(40)42-20-22-10-7-6-8-11-22;1-27-13-21-16-32(11-12-33(21)26(34)36-17-19-7-4-3-5-8-19)24-22-14-28-15-23(22)29-25(30-24)35-18-20-9-6-10-31(20)2;1-25(2,3)36-23(33)31-14-19-20(15-31)28-22(26)29-21(19)30-10-11-32(18(13-30)12-27-4)24(34)35-16-17-8-6-5-7-9-17;1-15-9-13-10-16-7-8-17(13)14(18)19-11-12-5-3-2-4-6-12;1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12;7-5-3-1-9-2-4(3)10-6(8)11-5;1-7-4-2-3-6(7)5-8;3-2(4,5)1(6)7;/h6-8,10-11,23-24H,9,12-21H2,1-3,5H3;3-5,7-8,20-21,28H,6,9-18H2,2H3;5-9,18H,10-16H2,1-3H3;2-6,13,16H,7-11H2;4-5H2,1-3H3;9H,1-2H2;6,8H,2-5H2,1H3;(H,6,7);1H/t23-,24-;20-,21-;18-;13-;;;6-;;/m0000..0../s1
• InChIKey: OCNIUJKUSMUFPP-NQENQAMBSA-N
• XLogP: 17.44
• TPSA: 484.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2601.46
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride (CID 167645214) is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(Cl)c2C1.CN1CCC[C@H]1CO.Cl.Clc1nc(Cl)c2c(n1)CNC2.O=C(O)C(F)(F)F.[C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c2CN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CNC3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CNCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride?

The InChIKey is OCNIUJKUSMUFPP-NQENQAMBSA-N. The full InChI is InChI=1S/C31H41N7O5.C26H33N7O3.C25H29ClN6O4.C14H17N3O2.C11H13Cl2N3O2.C6H5Cl2N3.C6H13NO.C2HF3O2.ClH/c1-31(2,3)43-29(39)37-18-25-26(19-37)33-28(41-21-23-12-9-13-35(23)5)34-27(25)36-14-15-38(24(17-36)16-32-4)30(40)42-20-22-10-7-6-8-11-22;1-27-13-21-16-32(11-12-33(21)26(34)36-17-19-7-4-3-5-8-19)24-22-14-28-15-23(22)29-25(30-24)35-18-20-9-6-10-31(20)2;1-25(2,3)36-23(33)31-14-19-20(15-31)28-22(26)29-21(19)30-10-11-32(18(13-30)12-27-4)24(34)35-16-17-8-6-5-7-9-17;1-15-9-13-10-16-7-8-17(13)14(18)19-11-12-5-3-2-4-6-12;1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12;7-5-3-1-9-2-4(3)10-6(8)11-5;1-7-4-2-3-6(7)5-8;3-2(4,5)1(6)7;/h6-8,10-11,23-24H,9,12-21H2,1-3,5H3;3-5,7-8,20-21,28H,6,9-18H2,2H3;5-9,18H,10-16H2,1-3H3;2-6,13,16H,7-11H2;4-5H2,1-3H3;9H,1-2H2;6,8H,2-5H2,1H3;(H,6,7);1H/t23-,24-;20-,21-;18-;13-;;;6-;;/m0000..0../s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride?

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 2601.46 g/mol, XLogP of 17.44, 22 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-chloro-4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2,4-dichloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 167645214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).