1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene

C163H260ClF9N2O22S9 — CID 159053023

IUPAC1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCC(C)S(=O)(=O)CCCCCCCc1c(F)cc(F)cc1F.CC(C)S(=O)(=O)CCCCCCCc1ccc(C(C)(C)C)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(Cl)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1.CC(C)S(=O)(=O)CCCCCCCc1ccc(OC(F)(F)F)cc1.CC(C)S(=O)(=O)CCCCCCCc1cccc(F)c1.CC(C)S(=O)(=O)CCCCCCCc1ccccc1F.COc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1.Cc1cc(CCCCCCCS(=O)(=O)C(C)C)ccc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C23H39NO3S.C22H36FNO3S.C20H34O2S.C17H25F3O3S.C17H28O3S.C16H25ClO2S.C16H23F3O2S.2C16H25FO2S/c1-18(2)28(25,26)14-10-8-6-7-9-11-22-12-13-23(19(3)15-22)24-16-20(4)27-21(5)17-24;1-17(2)28(25,26)13-9-7-5-6-8-10-20-11-12-22(21(23)14-20)24-15-18(3)27-19(4)16-24;1-17(2)23(21,22)16-10-8-6-7-9-11-18-12-14-19(15-13-18)20(3,4)5;1-14(2)24(21,22)13-7-5-3-4-6-8-15-9-11-16(12-10-15)23-17(18,19)20;1-15(2)21(18,19)14-8-6-4-5-7-9-16-10-12-17(20-3)13-11-16;1-14(2)20(18,19)13-7-5-3-4-6-8-15-9-11-16(17)12-10-15;1-12(2)22(20,21)9-7-5-3-4-6-8-14-15(18)10-13(17)11-16(14)19;1-14(2)20(18,19)13-9-5-3-4-6-10-15-11-7-8-12-16(15)17;1-14(2)20(18,19)12-7-5-3-4-6-9-15-10-8-11-16(17)13-15/h12-13,15,18,20-21H,6-11,14,16-17H2,1-5H3;11-12,14,17-19H,5-10,13,15-16H2,1-4H3;12-15,17H,6-11,16H2,1-5H3;9-12,14H,3-8,13H2,1-2H3;10-13,15H,4-9,14H2,1-3H3;9-12,14H,3-8,13H2,1-2H3;10-12H,3-9H2,1-2H3;7-8,11-12,14H,3-6,9-10,13H2,1-2H3;8,10-11,13-14H,3-7,9,12H2,1-2H3/t20-,21+;18-,19+;;;;;;;
InChIKeyJXMZALHEPFIBKS-KKQXDBFGSA-N
MW3094.90 g/mol
LogP41.25
Rot. Bonds85

About 1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene

1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene (PubChem CID 159053023) has the molecular formula C163H260ClF9N2O22S9 and a molecular weight of 3094.90 g/mol. Its IUPAC name is 1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene
PubChem CID159053023
Molecular FormulaC163H260ClF9N2O22S9
Molecular Weight3094.90 g/mol
Exact Mass3091.63
IUPAC Name1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene
SMILESCC(C)S(=O)(=O)CCCCCCCc1c(F)cc(F)cc1F.CC(C)S(=O)(=O)CCCCCCCc1ccc(C(C)(C)C)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(Cl)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1.CC(C)S(=O)(=O)CCCCCCCc1ccc(OC(F)(F)F)cc1.CC(C)S(=O)(=O)CCCCCCCc1cccc(F)c1.CC(C)S(=O)(=O)CCCCCCCc1ccccc1F.COc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1.Cc1cc(CCCCCCCS(=O)(=O)C(C)C)ccc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C23H39NO3S.C22H36FNO3S.C20H34O2S.C17H25F3O3S.C17H28O3S.C16H25ClO2S.C16H23F3O2S.2C16H25FO2S/c1-18(2)28(25,26)14-10-8-6-7-9-11-22-12-13-23(19(3)15-22)24-16-20(4)27-21(5)17-24;1-17(2)28(25,26)13-9-7-5-6-8-10-20-11-12-22(21(23)14-20)24-15-18(3)27-19(4)16-24;1-17(2)23(21,22)16-10-8-6-7-9-11-18-12-14-19(15-13-18)20(3,4)5;1-14(2)24(21,22)13-7-5-3-4-6-8-15-9-11-16(12-10-15)23-17(18,19)20;1-15(2)21(18,19)14-8-6-4-5-7-9-16-10-12-17(20-3)13-11-16;1-14(2)20(18,19)13-7-5-3-4-6-8-15-9-11-16(17)12-10-15;1-12(2)22(20,21)9-7-5-3-4-6-8-14-15(18)10-13(17)11-16(14)19;1-14(2)20(18,19)13-9-5-3-4-6-10-15-11-7-8-12-16(15)17;1-14(2)20(18,19)12-7-5-3-4-6-9-15-10-8-11-16(17)13-15/h12-13,15,18,20-21H,6-11,14,16-17H2,1-5H3;11-12,14,17-19H,5-10,13,15-16H2,1-4H3;12-15,17H,6-11,16H2,1-5H3;9-12,14H,3-8,13H2,1-2H3;10-13,15H,4-9,14H2,1-3H3;9-12,14H,3-8,13H2,1-2H3;10-12H,3-9H2,1-2H3;7-8,11-12,14H,3-6,9-10,13H2,1-2H3;8,10-11,13-14H,3-7,9,12H2,1-2H3/t20-,21+;18-,19+;;;;;;;
InChIKeyJXMZALHEPFIBKS-KKQXDBFGSA-N
XLogP41.25
TPSA350.66 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds85
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003094.90
LogP ≤ 541.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene?
The IUPAC name of 1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene (CID 159053023) is 1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene is CC(C)S(=O)(=O)CCCCCCCc1c(F)cc(F)cc1F.CC(C)S(=O)(=O)CCCCCCCc1ccc(C(C)(C)C)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(Cl)cc1.CC(C)S(=O)(=O)CCCCCCCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(F)c1.CC(C)S(=O)(=O)CCCCCCCc1ccc(OC(F)(F)F)cc1.CC(C)S(=O)(=O)CCCCCCCc1cccc(F)c1.CC(C)S(=O)(=O)CCCCCCCc1ccccc1F.COc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1.Cc1cc(CCCCCCCS(=O)(=O)C(C)C)ccc1N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene?
The InChIKey is JXMZALHEPFIBKS-KKQXDBFGSA-N. The full InChI is InChI=1S/C23H39NO3S.C22H36FNO3S.C20H34O2S.C17H25F3O3S.C17H28O3S.C16H25ClO2S.C16H23F3O2S.2C16H25FO2S/c1-18(2)28(25,26)14-10-8-6-7-9-11-22-12-13-23(19(3)15-22)24-16-20(4)27-21(5)17-24;1-17(2)28(25,26)13-9-7-5-6-8-10-20-11-12-22(21(23)14-20)24-15-18(3)27-19(4)16-24;1-17(2)23(21,22)16-10-8-6-7-9-11-18-12-14-19(15-13-18)20(3,4)5;1-14(2)24(21,22)13-7-5-3-4-6-8-15-9-11-16(12-10-15)23-17(18,19)20;1-15(2)21(18,19)14-8-6-4-5-7-9-16-10-12-17(20-3)13-11-16;1-14(2)20(18,19)13-7-5-3-4-6-8-15-9-11-16(17)12-10-15;1-12(2)22(20,21)9-7-5-3-4-6-8-14-15(18)10-13(17)11-16(14)19;1-14(2)20(18,19)13-9-5-3-4-6-10-15-11-7-8-12-16(15)17;1-14(2)20(18,19)12-7-5-3-4-6-9-15-10-8-11-16(17)13-15/h12-13,15,18,20-21H,6-11,14,16-17H2,1-5H3;11-12,14,17-19H,5-10,13,15-16H2,1-4H3;12-15,17H,6-11,16H2,1-5H3;9-12,14H,3-8,13H2,1-2H3;10-13,15H,4-9,14H2,1-3H3;9-12,14H,3-8,13H2,1-2H3;10-12H,3-9H2,1-2H3;7-8,11-12,14H,3-6,9-10,13H2,1-2H3;8,10-11,13-14H,3-7,9,12H2,1-2H3/t20-,21+;18-,19+;;;;;;;.
What are the key properties of 1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene?
1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene has a molecular weight of 3094.90 g/mol, XLogP of 41.25, 85 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(7-propan-2-ylsulfonylheptyl)benzene;1-chloro-4-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-2,6-dimethyl-4-[2-methyl-4-(7-propan-2-ylsulfonylheptyl)phenyl]morpholine;1-fluoro-2-(7-propan-2-ylsulfonylheptyl)benzene;1-fluoro-3-(7-propan-2-ylsulfonylheptyl)benzene;(2R,6S)-4-[2-fluoro-4-(7-propan-2-ylsulfonylheptyl)phenyl]-2,6-dimethylmorpholine;1-methoxy-4-(7-propan-2-ylsulfonylheptyl)benzene;1-(7-propan-2-ylsulfonylheptyl)-4-(trifluoromethoxy)benzene;1,3,5-trifluoro-2-(7-propan-2-ylsulfonylheptyl)benzene is sourced from PubChem (CID 159053023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).