Mrv0541 02231218152D          

 37 40  0  0  1  0            999 V2000
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    5.0128   -3.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6468   -2.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7993    0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6468   -3.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -0.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    1.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690   -2.2426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7227   -1.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4170   -1.6296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6364   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -2.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975   -3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517   -1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -3.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609   -2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116   -1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661   -2.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517   -3.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661   -3.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -2.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1283   -2.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    4.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5 24  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 11 14  1  6  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06199

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1

> <INCHI_KEY>
MOTJMGVDPWRKOC-QPVYNBJUSA-N

> <FORMULA>
C29H38N2O6

> <MOLECULAR_WEIGHT>
510.6218

> <EXACT_MASS>
510.272986958

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06336603355756087

> <JCHEM_AVERAGE_POLARIZABILITY>
55.333099354524514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(dibutylcarbamoyl)methyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
1.7623758770763682

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.022616102779752

> <JCHEM_PKA_STRONGEST_BASIC>
8.168190638571003

> <JCHEM_POLAR_SURFACE_AREA>
88.53999999999999

> <JCHEM_REFRACTIVITY>
140.1419

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06199

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Atrasentan

> <SYNONYMS>
Atrasentan

> <SALTS>
Atrasentan Hydrochloride

$$$$