589
  Mrv0541 02231214472D          

 26 29  0  0  1  0            999 V2000
    4.5073    2.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    0.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735   -2.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    2.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852   -0.3821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2709   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    0.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2578    0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852   -2.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    2.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593   -0.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  9  3  1  6  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  1  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00589

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1

> <INCHI_KEY>
BKRGVLQUQGGVSM-KBXCAEBGSA-N

> <FORMULA>
C20H26N4O

> <MOLECULAR_WEIGHT>
338.4466

> <EXACT_MASS>
338.210661474

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.42907342698712536

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81296111746976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-diethyl-1-[(4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaen-4-yl]urea

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.1692287139999995

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.023161278725247

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.356023075539433

> <JCHEM_PKA_STRONGEST_BASIC>
6.875951361180381

> <JCHEM_POLAR_SURFACE_AREA>
51.370000000000005

> <JCHEM_REFRACTIVITY>
101.81210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00589

> <SECONDARY_ACCESSION_NUMBERS>
APRD00636

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lisuride

> <SYNONYMS>
Lisurid; Lisurida; Lisuride; Lisuridum; N'-((8alpha)-9,10-Didehydro-6-methylergolin-8-yl)-N,N-diethylurea

> <INTERNATIONAL_BRANDS>
Arolac; Dipergon; Dopergin; Dopergine; Proclacam; Revanil

> <SALTS>
Lysuride maleate

$$$$