Mrv0541 08221314092D          

 38 43  0  0  1  0            999 V2000
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    3.1821   -0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8287   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4267    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1901   -1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -0.6460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4785    1.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1066    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -0.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8915   -1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -0.9366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6107   -1.2475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5613    2.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -1.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -0.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -2.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9028    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000019

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1

> <INCHI_KEY>
UAIXRPCCYXNJMQ-RZIPZOSSSA-N

> <FORMULA>
C29H42ClNO4

> <MOLECULAR_WEIGHT>
504.101

> <EXACT_MASS>
503.280236544

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9970019099331584

> <JCHEM_AVERAGE_POLARIZABILITY>
53.296185204092794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-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-ol hydrochloride

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.5498807580676766

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.298024374194794

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.415402339767466

> <JCHEM_PKA_STRONGEST_BASIC>
9.631016280066325

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
131.76229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000019

> <NAME>
Buprenorphine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00921

> <DRUG_NAME>
Buprenorphine

> <CAS_NUMBER>
53152-21-9

> <UNII>
56W8MW3EN1

$$$$