Mrv1572004221604172D          

 33 37  0  0  1  0            999 V2000
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    0.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  1  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  2  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
 26 13  1  4  0  0  0
 26 25  2  0  0  0  0
 27  1  1  0  0  0  0
 27 14  1  0  0  0  0
 27 23  1  0  0  0  0
 28  2  1  0  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
 29 25  1  0  0  0  0
 30 16  1  0  0  0  0
 30 25  1  0  0  0  0
 18 31  1  6  0  0  0
 21 32  1  6  0  0  0
 23 33  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM017834

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CN=C(O)OCC2=CC=CC=C2)CN(C)[C@]2([H])CC3=CN(C)C4=CC=CC(=C34)[C@@]2([H])C1

> <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>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.328186482338396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2R,4R,7R)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),9,12,14-tetraen-4-yl]methyl}(benzyloxy)carboximidic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
2.043996900534545

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.350531827252682

> <JCHEM_PKA_STRONGEST_BASIC>
8.694331159577102

> <JCHEM_POLAR_SURFACE_AREA>
49.99000000000001

> <JCHEM_REFRACTIVITY>
120.0893

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methergoline

> <JCHEM_VEBER_RULE>
0

> <NAME>
Metergoline

> <CAS>
17692-51-2

$$$$