Mrv1652306031606342D          

 20 22  0  0  0  0            999 V2000
    7.5572    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.1257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043066

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(C1=CC=CC=C1)C1=C(NCC2CC2)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,17,19-20H,6-7,11H2

> <INCHI_KEY>
UBFGPBAYWABTDN-UHFFFAOYSA-N

> <FORMULA>
C17H18ClNO

> <MOLECULAR_WEIGHT>
287.79

> <EXACT_MASS>
287.1076919

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.3945827231276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-chloro-2-[(cyclopropylmethyl)amino]phenyl}(phenyl)methanol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.847536312999999

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.620579341820527

> <JCHEM_PKA_STRONGEST_BASIC>
3.7045973285914684

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
84.09729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-chloro-2-[(cyclopropylmethyl)amino]phenyl}(phenyl)methanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Benzhydrol, 5-chloro-2-[(cyclopropylmethyl)amino]-

> <CAS>
2896-99-3

$$$$