Mrv0541 07041311542D          

 34 37  0  0  0  0            999 V2000
    5.2326   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329    2.3870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1446    2.6301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1165    1.5827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4602    2.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2485    2.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    1.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2326   -3.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    2.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    3.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    1.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    3.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    1.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  2  0  0  0  0
 17 14  1  0  0  0  0
 18  7  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 24  1  6  0  0  0
 25 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 31 24  2  0  0  0  0
 32 24  1  0  0  0  0
 33 17  1  0  0  0  0
 25 33  1  6  0  0  0
 34 23  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00680

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O7/c1-26(2)12-5-13-27-18-7-4-3-6-15(18)8-9-16-14-17(10-11-19(16)27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h3-4,6-7,10-11,14,20-23,25,28-30H,5,8-9,12-13H2,1-2H3,(H,31,32)/t20-,21-,22+,23-,25+/m0/s1

> <INCHI_KEY>
CBEJFHYWZSCYSD-LYVDORBWSA-N

> <FORMULA>
C25H32N2O7

> <MOLECULAR_WEIGHT>
472.5308

> <EXACT_MASS>
472.220951388

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0061291265143157605

> <JCHEM_AVERAGE_POLARIZABILITY>
50.85407092985673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-({2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
-0.7040944605547685

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21719960910301

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.994586864640594

> <JCHEM_PKA_STRONGEST_BASIC>
9.196562659241293

> <JCHEM_POLAR_SURFACE_AREA>
122.93000000000002

> <JCHEM_REFRACTIVITY>
124.59829999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00680

> <NAME>
2-hydroxy-imipramine glucuronide

$$$$