Mrv0541 02231216492D          

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M  END
> <DATABASE_ID>
DB03276

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](\C=C\C[C@H](CNC1=O)CC1=CC=CC2=CC=CC=C12)C1=CC=C(C=C1)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1

> <INCHI_KEY>
RHYFMOCFCFUTNH-GZNVFMSSSA-N

> <FORMULA>
C37H45N4O7P

> <MOLECULAR_WEIGHT>
688.7496

> <EXACT_MASS>
688.302586326

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1059639588084236

> <JCHEM_AVERAGE_POLARIZABILITY>
70.12720086653754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(10R,11E,14S,18S)-18-(carbamoylmethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl}methyl)phosphonic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.5796857103333326

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.227323521595094

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7343551261055408

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9420835776804517

> <JCHEM_POLAR_SURFACE_AREA>
187.91999999999996

> <JCHEM_REFRACTIVITY>
186.90879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03276

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01283

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(10s,14s,18s)-18-(2-Amino-2-Oxoethyl)-14-(1-Naphthylmethyl)-8,17,20-Trioxo-7,16,19-Triazaspiro[5.14]Icos-11-En-10-Yl]Benzylphosphonic Acid

$$$$