4829
  Mrv0541 02231217562D          

 25 28  0  0  1  0            999 V2000
    1.6596    0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    0.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -2.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -0.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8458   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    0.6848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8327    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735   -2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    1.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -1.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -3.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    0.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  1  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  1  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04829

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1

> <INCHI_KEY>
VAYOSLLFUXYJDT-RDTXWAMCSA-N

> <FORMULA>
C20H25N3O

> <MOLECULAR_WEIGHT>
323.432

> <EXACT_MASS>
323.199762437

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9046201720225501

> <JCHEM_AVERAGE_POLARIZABILITY>
37.536806280736926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,7R)-N,N-diethyl-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.2815149479999994

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.018362935901628

> <JCHEM_PKA_STRONGEST_BASIC>
7.977009732366198

> <JCHEM_POLAR_SURFACE_AREA>
39.34

> <JCHEM_REFRACTIVITY>
98.7347

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04829

> <DRUG_GROUPS>
illicit; investigational; withdrawn

> <GENERIC_NAME>
Lysergic acid diethylamide

> <SYNONYMS>
(+)-LSD; D-lysergic acid diethylamide; Diethylamid kyseliny lysergove; LSD; LSD 25; Lysergic acid diethylamide; Lysergide; Lysergidum; Lysergsäurediäthylamid; Lysergsäurediethylamid; N,N-diethyl-(+)-lysergamide; N,N-diethyl-D-lysergamide; N,N-diethyllysergamide

> <INTERNATIONAL_BRANDS>
Delysid

$$$$