Mrv1718009241812332D          

 45 51  0  0  0  0            999 V2000
    1.4884   -2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -2.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -3.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9177   -0.4083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9187    0.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    0.4154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4894   -0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    0.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    1.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    0.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2572    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   -0.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0372    0.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    1.2271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4589    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -0.4183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4569   -0.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -0.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    0.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1759    1.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806   -0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -1.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7  9  1  0  0  0  0
 15 17  1  1  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
  3  4  2  0  0  0  0
 13 19  1  0  0  0  0
  9  4  1  0  0  0  0
 12 20  1  1  0  0  0
 17 21  2  0  0  0  0
  8 11  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 25 34  1  6  0  0  0
 29 35  1  1  0  0  0
 23 36  2  0  0  0  0
 28 37  2  0  0  0  0
 27 38  1  6  0  0  0
 38 39  1  0  0  0  0
 22 40  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 44 39  1  0  0  0  0
 11 45  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11274

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1

> <INCHI_KEY>
PBUNVLRHZGSROC-VTIMJTGVSA-N

> <FORMULA>
C32H43N5O5

> <MOLECULAR_WEIGHT>
577.726

> <EXACT_MASS>
577.326419505

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.04998475693529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.425730176950887

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.751331832919815

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.713419134564882

> <JCHEM_PKA_STRONGEST_BASIC>
8.394841231772334

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
157.3346

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11274

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dihydro-alpha-ergocryptine

> <SYNONYMS>
9,10-dihydro-α-ergocryptine; alpha-Dihydroergocriptine; dihydro-α-ergocryptine; α-dihydroergocryptine

> <PRODUCTS>
Ergoloid Mesylates

> <SALTS>
Dihydro-alpha-ergocryptine mesylate

$$$$