Mrv1652302241718342D          

 33 37  0  0  0  0            999 V2000
    2.9940   -3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6886   -1.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -0.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    0.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    1.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    2.5142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    1.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996    0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141    1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    1.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981    0.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9132    0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 10 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002365

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.S=C(NCC1=CC=C2OCOC2=C1)N1CCN(CC1)C1=NC=NC2=C1OC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N5O3S.ClH/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21;/h1-6,11,13H,7-10,12,14H2,(H,24,32);1H

> <INCHI_KEY>
IKQFRXPMBGQJGE-UHFFFAOYSA-N

> <FORMULA>
C23H22ClN5O3S

> <MOLECULAR_WEIGHT>
483.97

> <EXACT_MASS>
483.1131885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.821057954369714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}piperazine-1-carbothioamide hydrochloride

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.5178090693333344

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.11096602150836

> <JCHEM_PKA_STRONGEST_BASIC>
1.3738283872553174

> <JCHEM_POLAR_SURFACE_AREA>
75.89000000000001

> <JCHEM_REFRACTIVITY>
124.5263

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}piperazine-1-carbothioamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002365

> <NAME>
Amuvatinib hydrochloride

> <DRUG_DRUGBANK_ID>
DB12742

> <DRUG_NAME>
Amuvatinib

> <CAS_NUMBER>
1055986-67-8

> <UNII>
14L8O2K12B

$$$$