Mrv0541 09071422402D          

 34 38  0  0  0  0            999 V2000
   -3.0987   -0.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -1.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -1.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.1968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -1.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -1.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -0.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -1.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -2.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  4  2  0  0  0  0
 17 12  1  0  0  0  0
 18  5  2  0  0  0  0
 18 16  1  0  0  0  0
 19 14  2  0  0  0  0
 20  7  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  2  0  0  0  0
 26 19  1  0  0  0  0
 26 21  2  0  0  0  0
 27  1  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 11  1  0  0  0  0
 28 14  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 15  1  0  0  0  0
 31 23  2  0  0  0  0
 32 30  2  0  0  0  0
 33 30  2  0  0  0  0
 34 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4647

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(N1CCN(C)CC1)=C1\N=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(=C3)N(=O)=O)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-

> <INCHI_KEY>
UTEFBSAVJNEPTR-RGEXLXHISA-N

> <FORMULA>
C23H21ClN6O3

> <MOLECULAR_WEIGHT>
464.904

> <EXACT_MASS>
464.136366275

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.068009644575405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-9-(2-chlorophenyl)-4-[(4-methylpiperazin-1-yl)methylidene]-12-nitro-2,5,8-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(10),5,8,11,13-pentaen-3-one

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.6784083836666666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.13464169919963

> <JCHEM_PKA_STRONGEST_BASIC>
8.06004295325157

> <JCHEM_POLAR_SURFACE_AREA>
97.33000000000001

> <JCHEM_REFRACTIVITY>
126.86799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loprazolam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4647

> <NAME>
Loprazolam

> <CAS>
61197-73-7

> <SYNONYMS>
Dormonoct

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Synthetic Compound

$$$$