Mrv1652301121721402D          

 38 40  0  0  1  0            999 V2000
   -1.4434   -2.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -2.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -2.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473   -2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -1.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -0.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    0.4088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3425    0.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3639    0.5226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1239    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    1.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    2.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115    2.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 15 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001999

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C(O)=O)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N2O6.ClH/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);1H/t23-,27-,28+;/m1./s1

> <INCHI_KEY>
IJFUJIFSUKPWCZ-SQMFDTLJSA-N

> <FORMULA>
C29H39ClN2O6

> <MOLECULAR_WEIGHT>
547.09

> <EXACT_MASS>
546.2496647

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.14883334956557

> <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 hydrochloride

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
1.7623758770763687

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0226161027797604

> <JCHEM_PKA_STRONGEST_BASIC>
8.168190638570998

> <JCHEM_POLAR_SURFACE_AREA>
88.54

> <JCHEM_REFRACTIVITY>
140.1419

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atrasentan hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001999

> <NAME>
Atrasentan Hydrochloride

> <DRUG_DRUGBANK_ID>
DB06199

> <DRUG_NAME>
Atrasentan

> <CAS_NUMBER>
195733-43-8

> <UNII>
E4G31X93ZA

$$$$