1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane

C136H170BrF4N27O12S4 — CID 158679462

About 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane

1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 158679462) has the molecular formula C136H170BrF4N27O12S4 and a molecular weight of 2659.20 g/mol. Its IUPAC name is 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 158679462
• Molecular Formula: C136H170BrF4N27O12S4
• Molecular Weight: 2659.20 g/mol
• Exact Mass: 2656.15
• IUPAC Name: 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)OC(=O)C=C.Fc1cccc2c(Br)cccc12.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c(F)cccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OCC3CCCN3C)nc3c2CCNC3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c(F)cccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c(F)cccc24)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H42FN7O3.C32H36FN7O2.C30H35FN6O.C24H37N7O3.C10H6BrF.C6H6O3.4H2S/c1-34(2,3)45-33(43)42-18-17-41(20-24(42)19-36-4)31-27-14-16-40(30-13-7-10-25-26(30)11-6-12-28(25)35)21-29(27)37-32(38-31)44-22-23-9-8-15-39(23)5;1-4-30(41)40-17-16-39(19-23(40)18-34-2)31-26-13-15-38(29-12-6-9-24-25(29)10-5-11-27(24)33)20-28(26)35-32(36-31)42-21-22-8-7-14-37(22)3;1-32-17-21-7-5-15-37(18-21)29-25-13-16-36(28-12-4-9-23-24(28)10-3-11-26(23)31)19-27(25)33-30(34-29)38-20-22-8-6-14-35(22)2;1-24(2,3)34-23(32)31-12-11-30(15-18(31)13-25-4)21-19-8-9-26-14-20(19)27-22(28-21)33-16-17-7-6-10-29(17)5;11-9-5-1-4-8-7(9)3-2-6-10(8)12;1-3-5(7)9-6(8)4-2;;;;/h6-7,10-13,23-24H,8-9,14-22H2,1-3,5H3;4-6,9-12,22-23H,1,7-8,13-21H2,3H3;3-4,9-12,21-22H,5-8,13-20H2,2H3;17-18,26H,6-16H2,1-3,5H3;1-6H;3-4H,1-2H2;4*1H2/t23-,24?;22-,23?;21?,22-;;;;;;;/m000......./s1
• InChIKey: IEXYCFCCJLXJQD-RQNVYWLOSA-N
• XLogP: 20.58
• TPSA: 327.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2659.20
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane (CID 158679462) is 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.Fc1cccc2c(Br)cccc12.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c(F)cccc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OCC3CCCN3C)nc3c2CCNC3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c(F)cccc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4c(F)cccc24)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is IEXYCFCCJLXJQD-RQNVYWLOSA-N. The full InChI is InChI=1S/C34H42FN7O3.C32H36FN7O2.C30H35FN6O.C24H37N7O3.C10H6BrF.C6H6O3.4H2S/c1-34(2,3)45-33(43)42-18-17-41(20-24(42)19-36-4)31-27-14-16-40(30-13-7-10-25-26(30)11-6-12-28(25)35)21-29(27)37-32(38-31)44-22-23-9-8-15-39(23)5;1-4-30(41)40-17-16-39(19-23(40)18-34-2)31-26-13-15-38(29-12-6-9-24-25(29)10-5-11-27(24)33)20-28(26)35-32(36-31)42-21-22-8-7-14-37(22)3;1-32-17-21-7-5-15-37(18-21)29-25-13-16-36(28-12-4-9-23-24(28)10-3-11-26(23)31)19-27(25)33-30(34-29)38-20-22-8-6-14-35(22)2;1-24(2,3)34-23(32)31-12-11-30(15-18(31)13-25-4)21-19-8-9-26-14-20(19)27-22(28-21)33-16-17-7-6-10-29(17)5;11-9-5-1-4-8-7(9)3-2-6-10(8)12;1-3-5(7)9-6(8)4-2;;;;/h6-7,10-13,23-24H,8-9,14-22H2,1-3,5H3;4-6,9-12,22-23H,1,7-8,13-21H2,3H3;3-4,9-12,21-22H,5-8,13-20H2,2H3;17-18,26H,6-16H2,1-3,5H3;1-6H;3-4H,1-2H2;4*1H2/t23-,24?;22-,23?;21?,22-;;;;;;;/m000......./s1.

What are the key properties of 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane?

1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2659.20 g/mol, XLogP of 20.58, 26 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-5-fluoronaphthalene;tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(isocyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(5-fluoronaphthalen-1-yl)-4-[3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 158679462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).