248
  Mrv0541 02231214332D          

 35 38  0  0  1  0            999 V2000
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    1.6596    1.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -0.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    2.3266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -1.4203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2796   -1.0078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8143   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9940   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120    0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    2.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    3.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    3.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -1.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536   -0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 26  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  6 30  1  0  0  0  0
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  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  1  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  1  0  0  0
 12 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 24  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 28  2  0  0  0  0
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 27 29  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00248

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1

> <INCHI_KEY>
KORNTPPJEAJQIU-KJXAQDMKSA-N

> <FORMULA>
C26H37N5O2

> <MOLECULAR_WEIGHT>
451.6043

> <EXACT_MASS>
451.294725453

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9083665039561062

> <JCHEM_AVERAGE_POLARIZABILITY>
52.49520215236263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-(dimethylamino)propyl]-3-ethyl-1-[(2R,4R,7R)-6-(prop-2-en-1-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carbonyl]urea

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.5785162679999996

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.065609828855507

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.248915988620418

> <JCHEM_PKA_STRONGEST_BASIC>
9.320571036379302

> <JCHEM_POLAR_SURFACE_AREA>
71.67999999999999

> <JCHEM_REFRACTIVITY>
133.5029

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00248

> <SECONDARY_ACCESSION_NUMBERS>
APRD00836

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cabergoline

> <SYNONYMS>
(8R)-6-allyl-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)ergoline-8-carboxamide; (8β)-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-ergoline-8-carboxamide; 1-((6-allylergolin-8β-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea; 1-[(6-allylergoline-8β-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea; 1-ethyl-3-(3'-dimethylamionpropyl)-2-(6'-allylergoline-8'β-carbonyl)urea; Cabergolina; Cabergoline; Cabergolinum

> <PRODUCTS>
Act Cabergoline; Apo-cabergoline; Cabergoline; Dostinex

> <INTERNATIONAL_BRANDS>
Cabaser

$$$$