(2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C123H131N9O6S6 — CID 159001550

IUPAC(2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc8c9ccc(-c%10ccc(C%11=C%12C(=O)N(CC(CC)CCCC)C(c%13ccc(-c%14ccc(/C=C%15\C(=O)c%16ccccc%16\C%15=C(\C#N)[N+]#[C-])s%14)s%13)=C%12C(=O)N%11CC(CC)CCCC)s%10)cc9n(C(CCCCCCCC)CCCCCCCC)c8c7)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)\C(=O)c2ccccc2\1
InChIInChI=1S/C123H131N9O6S6/c1-13-23-29-31-33-35-45-83(46-36-34-32-30-24-14-2)132-96-67-81(98-59-63-104(141-98)114-110-112(122(137)128(114)73-77(19-7)41-25-15-3)116(130(120(110)135)75-79(21-9)43-27-17-5)106-65-61-102(143-106)100-57-53-84(139-100)69-92-108(94(71-124)126-11)88-47-37-39-49-90(88)118(92)133)51-55-86(96)87-56-52-82(68-97(87)132)99-60-64-105(142-99)115-111-113(123(138)129(115)74-78(20-8)42-26-16-4)117(131(121(111)136)76-80(22-10)44-28-18-6)107-66-62-103(144-107)101-58-54-85(140-101)70-93-109(95(72-125)127-12)89-48-38-40-50-91(89)119(93)134/h37-40,47-70,77-80,83H,13-36,41-46,73-76H2,1-10H3/b92-69-,93-70-,108-94-,109-95+
InChIKeyCGHDGRHPUKMBOH-ALZWXUQPSA-N
MW2023.86 g/mol
LogP34.22
Rot. Bonds49

About (2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 159001550) has the molecular formula C123H131N9O6S6 and a molecular weight of 2023.86 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
PubChem CID159001550
Molecular FormulaC123H131N9O6S6
Molecular Weight2023.86 g/mol
Exact Mass2021.85
IUPAC Name(2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C\c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc8c9ccc(-c%10ccc(C%11=C%12C(=O)N(CC(CC)CCCC)C(c%13ccc(-c%14ccc(/C=C%15\C(=O)c%16ccccc%16\C%15=C(\C#N)[N+]#[C-])s%14)s%13)=C%12C(=O)N%11CC(CC)CCCC)s%10)cc9n(C(CCCCCCCC)CCCCCCCC)c8c7)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)\C(=O)c2ccccc2\1
InChIInChI=1S/C123H131N9O6S6/c1-13-23-29-31-33-35-45-83(46-36-34-32-30-24-14-2)132-96-67-81(98-59-63-104(141-98)114-110-112(122(137)128(114)73-77(19-7)41-25-15-3)116(130(120(110)135)75-79(21-9)43-27-17-5)106-65-61-102(143-106)100-57-53-84(139-100)69-92-108(94(71-124)126-11)88-47-37-39-49-90(88)118(92)133)51-55-86(96)87-56-52-82(68-97(87)132)99-60-64-105(142-99)115-111-113(123(138)129(115)74-78(20-8)42-26-16-4)117(131(121(111)136)76-80(22-10)44-28-18-6)107-66-62-103(144-107)101-58-54-85(140-101)70-93-109(95(72-125)127-12)89-48-38-40-50-91(89)119(93)134/h37-40,47-70,77-80,83H,13-36,41-46,73-76H2,1-10H3/b92-69-,93-70-,108-94-,109-95+
InChIKeyCGHDGRHPUKMBOH-ALZWXUQPSA-N
XLogP34.22
TPSA176.61 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds49
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002023.86
LogP ≤ 534.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile with MolForge

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Related Compounds

(2Z)-2-[2-[[5-[2-[5-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-dodecylthiophen-2-yl]-4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 122527827
1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132849257
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91414216
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis(4-hexylphenyl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-hexylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406605
(2E)-2-[(2Z)-2-[[10-[4-[10-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,5-difluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 171055525
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 53242294
4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102502113
2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 167611831
4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane
CID 143982245
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102501653
2,5-bis(2-ethylhexyl)-1,4-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102308200

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 159001550) is (2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2ccc(-c3ccc(C4=C5C(=O)N(CC(CC)CCCC)C(c6ccc(-c7ccc8c9ccc(-c%10ccc(C%11=C%12C(=O)N(CC(CC)CCCC)C(c%13ccc(-c%14ccc(/C=C%15\C(=O)c%16ccccc%16\C%15=C(\C#N)[N+]#[C-])s%14)s%13)=C%12C(=O)N%11CC(CC)CCCC)s%10)cc9n(C(CCCCCCCC)CCCCCCCC)c8c7)s6)=C5C(=O)N4CC(CC)CCCC)s3)s2)\C(=O)c2ccccc2\1.
What is the InChIKey of (2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is CGHDGRHPUKMBOH-ALZWXUQPSA-N. The full InChI is InChI=1S/C123H131N9O6S6/c1-13-23-29-31-33-35-45-83(46-36-34-32-30-24-14-2)132-96-67-81(98-59-63-104(141-98)114-110-112(122(137)128(114)73-77(19-7)41-25-15-3)116(130(120(110)135)75-79(21-9)43-27-17-5)106-65-61-102(143-106)100-57-53-84(139-100)69-92-108(94(71-124)126-11)88-47-37-39-49-90(88)118(92)133)51-55-86(96)87-56-52-82(68-97(87)132)99-60-64-105(142-99)115-111-113(123(138)129(115)74-78(20-8)42-26-16-4)117(131(121(111)136)76-80(22-10)44-28-18-6)107-66-62-103(144-107)101-58-54-85(140-101)70-93-109(95(72-125)127-12)89-48-38-40-50-91(89)119(93)134/h37-40,47-70,77-80,83H,13-36,41-46,73-76H2,1-10H3/b92-69-,93-70-,108-94-,109-95+.
What are the key properties of (2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 2023.86 g/mol, XLogP of 34.22, 49 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 159001550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).