Mrv0541 08291311152D          

 35 38  0  0  0  0            999 V2000
   -0.2664    0.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6572    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654    1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -0.4995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -2.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    2.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    3.1171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1403    4.7671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8546    4.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8546    3.5296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4258    3.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    4.3545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7113    4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113    5.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    4.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    5.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    4.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    3.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 22  1  1  0  0  0
 26 23  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  6  0  0  0
 25 33  1  1  0  0  0
 26 34  1  6  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01075

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCCN1C2=C(CCC3=C1C=C(Cl)C=C3)C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClN2O8/c1-26-9-2-10-27-15-7-8-17(28)21(14(15)6-4-12-3-5-13(25)11-16(12)27)34-24-20(31)18(29)19(30)22(35-24)23(32)33/h3,5,7-8,11,18-20,22,24,26,28-31H,2,4,6,9-10H2,1H3,(H,32,33)/t18-,19-,20+,22-,24+/m0/s1

> <INCHI_KEY>
RWAXEUMRTYEJDL-MJRVOHGCSA-N

> <FORMULA>
C24H29ClN2O8

> <MOLECULAR_WEIGHT>
508.949

> <EXACT_MASS>
508.161243621

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011179318716446178

> <JCHEM_AVERAGE_POLARIZABILITY>
50.91462355355722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-({14-chloro-6-hydroxy-2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
-0.5271603441064552

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.875652862278978

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8859530277898475

> <JCHEM_PKA_STRONGEST_BASIC>
9.954133311715204

> <JCHEM_POLAR_SURFACE_AREA>
151.95

> <JCHEM_REFRACTIVITY>
126.08929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01075

> <NAME>
8-hyroxydesmethyl clomipramine glucuronide

$$$$