1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate

C75H87ClN10O17S — CID 147468860

IUPAC1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate
SMILESCc1csc2c(OC(=O)N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCCC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C75H87ClN10O17S/c1-46(2)70(82-65(91)21-28-98-30-32-100-34-35-101-33-31-99-29-22-78-64(90)20-23-85-66(92)18-19-67(85)93)61(88)40-51(9-5-7-11-63(77)89)72(94)79-54-15-12-48(13-16-54)44-102-74(96)83-24-26-84(27-25-83)75(97)103-62-41-59-69(68-47(3)45-104-71(62)68)53(42-76)43-86(59)73(95)58-39-52-36-49(14-17-56(52)81-58)37-60(87)57-38-50-8-4-6-10-55(50)80-57/h4,6,8,10,12-19,36,38-39,41,45-46,51,53,70,80-81H,5,7,9,11,20-35,37,40,42-44H2,1-3H3,(H2,77,89)(H,78,90)(H,79,94)(H,82,91)/t51-,53-,70+/m1/s1
InChIKeyFBJDWZKTHAPLOP-KNJCENIZSA-N
MW1468.09 g/mol
LogP8.62
Rot. Bonds38

About 1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate

1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate (PubChem CID 147468860) has the molecular formula C75H87ClN10O17S and a molecular weight of 1468.09 g/mol. Its IUPAC name is 1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate
PubChem CID147468860
Molecular FormulaC75H87ClN10O17S
Molecular Weight1468.09 g/mol
Exact Mass1466.57
IUPAC Name1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate
SMILESCc1csc2c(OC(=O)N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCCC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C75H87ClN10O17S/c1-46(2)70(82-65(91)21-28-98-30-32-100-34-35-101-33-31-99-29-22-78-64(90)20-23-85-66(92)18-19-67(85)93)61(88)40-51(9-5-7-11-63(77)89)72(94)79-54-15-12-48(13-16-54)44-102-74(96)83-24-26-84(27-25-83)75(97)103-62-41-59-69(68-47(3)45-104-71(62)68)53(42-76)43-86(59)73(95)58-39-52-36-49(14-17-56(52)81-58)37-60(87)57-38-50-8-4-6-10-55(50)80-57/h4,6,8,10,12-19,36,38-39,41,45-46,51,53,70,80-81H,5,7,9,11,20-35,37,40,42-44H2,1-3H3,(H2,77,89)(H,78,90)(H,79,94)(H,82,91)/t51-,53-,70+/m1/s1
InChIKeyFBJDWZKTHAPLOP-KNJCENIZSA-N
XLogP8.62
TPSA349.80 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001468.09
LogP ≤ 58.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate with MolForge

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Related Compounds

[(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate
CID 158856573
[(8R)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 147238256
2-[(8S)-8-(chloromethyl)-6-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazine-1-carboxylic acid
CID 134607201
[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxo-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1-benzofuran-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[(1S)-1-(bromomethyl)-3-[5-[2-[4-[N-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxobutyl]-C-methylcarbonimidoyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;[4-[[(2R,5S)-5-(butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate;3-(2,5-dioxopyrrol-1-yl)-N-[2-(3-oxobutoxy)ethyl]propanamide
CID 161376591
[(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 126492538
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
CID 157366403
[(8R)-8-(chloromethyl)-1-methyl-6-[5-[2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] 4-methylpiperazine-1-carboxylate
CID 158861526
[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 170453187
[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl-ethylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid
CID 161215818
[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate
CID 161391094
[4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 148566098
[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-methoxyethyl)amino]ethyl]-N-(2-methoxyethyl)carbamate
CID 158422267

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate (CID 147468860) is 1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate is Cc1csc2c(OC(=O)N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCCC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN5C(=O)C=CC5=O)C(C)C)cc4)CC3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1.
What is the InChIKey of 1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate?
The InChIKey is FBJDWZKTHAPLOP-KNJCENIZSA-N. The full InChI is InChI=1S/C75H87ClN10O17S/c1-46(2)70(82-65(91)21-28-98-30-32-100-34-35-101-33-31-99-29-22-78-64(90)20-23-85-66(92)18-19-67(85)93)61(88)40-51(9-5-7-11-63(77)89)72(94)79-54-15-12-48(13-16-54)44-102-74(96)83-24-26-84(27-25-83)75(97)103-62-41-59-69(68-47(3)45-104-71(62)68)53(42-76)43-86(59)73(95)58-39-52-36-49(14-17-56(52)81-58)37-60(87)57-38-50-8-4-6-10-55(50)80-57/h4,6,8,10,12-19,36,38-39,41,45-46,51,53,70,80-81H,5,7,9,11,20-35,37,40,42-44H2,1-3H3,(H2,77,89)(H,78,90)(H,79,94)(H,82,91)/t51-,53-,70+/m1/s1.
What are the key properties of 1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate?
1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate has a molecular weight of 1468.09 g/mol, XLogP of 8.62, 38 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 147468860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).