Mrv0541 07091309072D          

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    1.4202    0.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00176

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC3=C4C(O[C@@H]5[C@@]4(CCN1CC1CC1)[C@@]21CC[C@@]5(OC)[C@H](C1)[C@@](C)(O)C(C)(C)C)=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/t20-,21-,23+,24+,25-,27+,29-,30-,32-,33-,34+,35-/m1/s1

> <INCHI_KEY>
CZULHKGIAJASAA-RONBUCGTSA-N

> <FORMULA>
C35H49NO10

> <MOLECULAR_WEIGHT>
643.7643

> <EXACT_MASS>
643.335646793

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013564437008620528

> <JCHEM_AVERAGE_POLARIZABILITY>
68.69009631259394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
-0.6467824295412786

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214776765131406

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674238825555483

> <JCHEM_PKA_STRONGEST_BASIC>
9.841129109867357

> <JCHEM_POLAR_SURFACE_AREA>
158.37999999999997

> <JCHEM_REFRACTIVITY>
163.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00176

> <NAME>
Buprenorphine glucuronide

> <UNII>
L7FYM9GI97

$$$$