Mrv2304 09212320052D          

 46 50  0  0  1  0            999 V2000
   -0.2473    7.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    6.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2775    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    6.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3819    6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    7.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8400    8.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    7.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    8.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    7.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    7.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    8.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    8.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24  2  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
 15 26  1  1  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  1  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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  1  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18390

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCCNCC1=CC=CC=N1)[C@H](C)CCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H57N3O3/c1-24(10-13-32(40)41-4)28-11-12-29-33-30(15-17-35(28,29)3)34(2)16-14-26(21-25(34)22-31(33)39)37-20-8-7-18-36-23-27-9-5-6-19-38-27/h5-6,9,19,24-26,28-31,33,36-37,39H,7-8,10-18,20-23H2,1-4H3/t24-,25+,26+,28-,29-,30-,31-,33-,34+,35+/m1/s1

> <INCHI_KEY>
RVANDQULNPITCN-PTSOVGQSSA-N

> <FORMULA>
C35H57N3O3

> <MOLECULAR_WEIGHT>
567.859

> <EXACT_MASS>
567.439992707

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.197036130305684

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63253508085685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4R)-4-[(1R,3aS,3bR,4R,5aR,7S,9aS,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-7-[(4-{[(pyridin-2-yl)methyl]amino}butyl)amino]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_LOGP>
4.986089752333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.54558282541737

> <JCHEM_POLAR_SURFACE_AREA>
83.48

> <JCHEM_REFRACTIVITY>
164.64290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4R)-4-[(1R,3aS,3bR,4R,5aR,7S,9aS,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-7-({4-[(pyridin-2-ylmethyl)amino]butyl}amino)-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18390

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DPM-1001

> <SYNONYMS>
Cholan-24-oic acid, 7-hydroxy-3-[[4-[(2-pyridinylmethyl)amino]butyl]amino]-, methyl ester, (3β,5α,7α)-; Methyl (3β,5α,7α)-7-hydroxy-3-[[4-[(2-pyridinylmethyl)amino]butyl]amino]cholan-24-oate; methyl (R)-4-((3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-((4-((pyridin-2-ylmethyl)amino)butyl)amino)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

> <SALTS>
DPM-1001 maleate

$$$$