(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C127H140ClF4N21O11S — CID 158036923

About (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 158036923) has the molecular formula C127H140ClF4N21O11S and a molecular weight of 2280.16 g/mol. Its IUPAC name is (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

Molecular Properties

• Compound Name: (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
• PubChem CID: 158036923
• Molecular Formula: C127H140ClF4N21O11S
• Molecular Weight: 2280.16 g/mol
• Exact Mass: 2278.04
• IUPAC Name: (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
• SMILES: CCSCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(Cl)c(c2)C1.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OC(F)(F)F)c(c2)C1.CN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.COCCOc1ccc2cc1CN(C)C/C=C\COCc1cc(F)cc(c1)-c1ccnc(n1)N2
• InChI: InChI=1S/C27H33N5O3.C27H32N4O2S.C26H29FN4O3.C24H23F3N4O2.C23H23ClN4O/c1-31-12-4-5-16-33-20-23-7-9-26(35-23)24-10-11-28-27(30-24)29-22-6-8-25(21(18-22)19-31)34-17-15-32-13-2-3-14-32;1-3-34-17-16-33-26-11-10-23-18-22(26)20-31(2)14-5-4-6-15-32-24-9-7-8-21(19-24)25-12-13-28-27(29-23)30-25;1-31-9-3-4-10-33-18-19-13-20(15-22(27)14-19)24-7-8-28-26(30-24)29-23-5-6-25(21(16-23)17-31)34-12-11-32-2;1-31-12-3-2-4-13-32-20-7-5-6-17(15-20)21-10-11-28-23(30-21)29-19-8-9-22(18(14-19)16-31)33-24(25,26)27;1-28-12-3-2-4-13-29-20-7-5-6-17(15-20)22-10-11-25-23(27-22)26-19-8-9-21(24)18(14-19)16-28/h4-11,18H,2-3,12-17,19-20H2,1H3,(H,28,29,30);4-5,7-13,18-19H,3,6,14-17,20H2,1-2H3,(H,28,29,30);3-8,13-16H,9-12,17-18H2,1-2H3,(H,28,29,30);2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,28,29,30);2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,25,26,27)/b2*5-4-;4-3-;2*3-2-
• InChIKey: FHWBFFPDLMUQST-ADZJYWHFSA-N
• XLogP: 25.70
• TPSA: 313.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 14
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2280.16
LogP ≤ 5	25.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

The IUPAC name of (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 158036923) is (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

What is the SMILES notation for (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

The canonical SMILES for (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is CCSCCOc1ccc2cc1CN(C)C/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(Cl)c(c2)C1.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OC(F)(F)F)c(c2)C1.CN1C/C=C\COCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.COCCOc1ccc2cc1CN(C)C/C=C\COCc1cc(F)cc(c1)-c1ccnc(n1)N2.

What is the InChIKey of (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

The InChIKey is FHWBFFPDLMUQST-ADZJYWHFSA-N. The full InChI is InChI=1S/C27H33N5O3.C27H32N4O2S.C26H29FN4O3.C24H23F3N4O2.C23H23ClN4O/c1-31-12-4-5-16-33-20-23-7-9-26(35-23)24-10-11-28-27(30-24)29-22-6-8-25(21(18-22)19-31)34-17-15-32-13-2-3-14-32;1-3-34-17-16-33-26-11-10-23-18-22(26)20-31(2)14-5-4-6-15-32-24-9-7-8-21(19-24)25-12-13-28-27(29-23)30-25;1-31-9-3-4-10-33-18-19-13-20(15-22(27)14-19)24-7-8-28-26(30-24)29-23-5-6-25(21(16-23)17-31)34-12-11-32-2;1-31-12-3-2-4-13-32-20-7-5-6-17(15-20)21-10-11-28-23(30-21)29-19-8-9-22(18(14-19)16-31)33-24(25,26)27;1-28-12-3-2-4-13-29-20-7-5-6-17(15-20)22-10-11-25-23(27-22)26-19-8-9-21(24)18(14-19)16-28/h4-11,18H,2-3,12-17,19-20H2,1H3,(H,28,29,30);4-5,7-13,18-19H,3,6,14-17,20H2,1-2H3,(H,28,29,30);3-8,13-16H,9-12,17-18H2,1-2H3,(H,28,29,30);2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,28,29,30);2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,25,26,27)/b2*5-4-;4-3-;2*3-2-.

What are the key properties of (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?

(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 2280.16 g/mol, XLogP of 25.70, 14 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(2-ethylsulfanylethoxy)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-23-fluoro-11-(2-methoxyethoxy)-14-methyl-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(16E)-14-methyl-11-(trifluoromethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 158036923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).