Mrv0541 02231215452D          

 45 48  0  0  1  0            999 V2000
    0.1681   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -3.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -1.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5971   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.6217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -1.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.0283    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7077   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -5.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -6.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -6.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -8.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -9.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -9.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -8.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -7.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -4.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -4.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -5.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205   -6.0143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -4.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 31 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 24 42  1  0  0  0  0
 29 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01830

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(C(=C1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@@H]1CCCCC2=CC(OCC3CCCCC3)=C(C=C12)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25+/m1/s1

> <INCHI_KEY>
InChIKey=SPSGYTWOIGAABK-RPBOFIJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
67.14044672127787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
665.226717571

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H41N3O10P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2S)-2-{[(5R)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenyl}phosphonic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.5392000000000003

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
665.6082

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9927940160723017

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2694588122751025

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1244465790230844

> <JCHEM_POLAR_SURFACE_AREA>
225.57999999999998

> <JCHEM_REFRACTIVITY>
166.3378

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(5R)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[2-Acetylamino-2-(3-Carbamoyl-2-Cyclohexylmethoxy-6,7,8,9-Tetrahydro-5h-Benzocyclohepten-5ylcarbamoyl)-Ethyl]-2-Phosphono-Phenyl}-Phosphonic Acid

$$$$