3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C138H252N24O26S2 — CID 159795401

About 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 159795401) has the molecular formula C138H252N24O26S2 and a molecular weight of 2727.81 g/mol. Its IUPAC name is 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 159795401
• Molecular Formula: C138H252N24O26S2
• Molecular Weight: 2727.81 g/mol
• Exact Mass: 2725.86
• IUPAC Name: 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCN(C)C)C(=O)N(C)[C@@H](CC(C)(C)OC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.C=C1C(=O)N(C)[C@@H](CC(C)(C)OC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@H](O)[C@H](C)C/C=C/C)C(=O)N[C@@H](CC)C(=O)N1C.CN(C)CCCS
• InChI: InChI=1S/C69H126N12O13S.C64H113N11O13.C5H13NS/c1-28-30-32-45(13)57(82)56-61(86)72-48(29-2)63(88)79(24)53(39-95-34-31-33-74(18)19)66(91)78(23)52(38-69(16,17)94-27)60(85)73-54(43(9)10)67(92)75(20)49(35-40(3)4)59(84)70-46(14)58(83)71-47(15)62(87)76(21)50(36-41(5)6)64(89)77(22)51(37-42(7)8)65(90)80(25)55(44(11)12)68(93)81(56)26;1-27-29-30-40(13)52(76)51-56(80)67-44(28-2)59(83)69(19)43(16)58(82)73(23)48(34-64(17,18)88-26)55(79)68-49(38(9)10)62(86)70(20)45(31-35(3)4)54(78)65-41(14)53(77)66-42(15)57(81)71(21)46(32-36(5)6)60(84)72(22)47(33-37(7)8)61(85)74(24)50(39(11)12)63(87)75(51)25;1-6(2)4-3-5-7/h28,30,40-57,82H,29,31-39H2,1-27H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85);27,29,35-42,44-52,76H,16,28,30-34H2,1-15,17-26H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79);7H,3-5H2,1-2H3/b30-28+;29-27+;/t45-,46+,47-,48+,49+,50+,51+,52+,53-,54+,55+,56+,57-;40-,41+,42-,44+,45+,46+,47+,48+,49+,50+,51+,52-;/m11./s1
• InChIKey: NJCGQBKGFDRZPD-JELQJRQBSA-N
• XLogP: 8.51
• TPSA: 582.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2727.81
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 159795401) is 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](CSCCCN(C)C)C(=O)N(C)[C@@H](CC(C)(C)OC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.C=C1C(=O)N(C)[C@@H](CC(C)(C)OC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@H](O)[C@H](C)C/C=C/C)C(=O)N[C@@H](CC)C(=O)N1C.CN(C)CCCS.

What is the InChIKey of 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is NJCGQBKGFDRZPD-JELQJRQBSA-N. The full InChI is InChI=1S/C69H126N12O13S.C64H113N11O13.C5H13NS/c1-28-30-32-45(13)57(82)56-61(86)72-48(29-2)63(88)79(24)53(39-95-34-31-33-74(18)19)66(91)78(23)52(38-69(16,17)94-27)60(85)73-54(43(9)10)67(92)75(20)49(35-40(3)4)59(84)70-46(14)58(83)71-47(15)62(87)76(21)50(36-41(5)6)64(89)77(22)51(37-42(7)8)65(90)80(25)55(44(11)12)68(93)81(56)26;1-27-29-30-40(13)52(76)51-56(80)67-44(28-2)59(83)69(19)43(16)58(82)73(23)48(34-64(17,18)88-26)55(79)68-49(38(9)10)62(86)70(20)45(31-35(3)4)54(78)65-41(14)53(77)66-42(15)57(81)71(21)46(32-36(5)6)60(84)72(22)47(33-37(7)8)61(85)74(24)50(39(11)12)63(87)75(51)25;1-6(2)4-3-5-7/h28,30,40-57,82H,29,31-39H2,1-27H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85);27,29,35-42,44-52,76H,16,28,30-34H2,1-15,17-26H3,(H,65,78)(H,66,77)(H,67,80)(H,68,79);7H,3-5H2,1-2H3/b30-28+;29-27+;/t45-,46+,47-,48+,49+,50+,51+,52+,53-,54+,55+,56+,57-;40-,41+,42-,44+,45+,46+,47+,48+,49+,50+,51+,52-;/m11./s1.

What are the key properties of 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 2727.81 g/mol, XLogP of 8.51, 41 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propane-1-thiol;(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-[3-(dimethylamino)propylsulfanylmethyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-methoxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-27-methylidene-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 159795401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).