Mrv1909 12281918242D          

 32 36  0  0  0  0            999 V2000
    2.1952    0.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1953   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.7944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4741    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    1.6194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    1.6214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6375   -0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -1.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    2.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    1.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    2.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    1.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448    2.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116   -2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 12 17  1  0  0  0  0
 15 16  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  1  0  0  0
  9 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13520

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@@]1([H])C[C@@H](CNC(=O)OCC1=CC=CC=C1)CN2C

> <INCHI_IDENTIFIER>
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1

> <INCHI_KEY>
WZHJKEUHNJHDLS-QTGUNEKASA-N

> <FORMULA>
C25H29N3O2

> <MOLECULAR_WEIGHT>
403.526

> <EXACT_MASS>
403.225977186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9430707652599327

> <JCHEM_AVERAGE_POLARIZABILITY>
46.806869609636045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-{[(2R,4S,7R)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]methyl}carbamate

> <JCHEM_LOGP>
3.9869860276666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.691067729238416

> <JCHEM_PKA_STRONGEST_BASIC>
8.21920891101914

> <JCHEM_POLAR_SURFACE_AREA>
46.5

> <JCHEM_REFRACTIVITY>
119.2987

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13520

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metergoline

> <SYNONYMS>
Metergolina; Metergoline; Metergolinum

> <INTERNATIONAL_BRANDS>
Liserdol

$$$$