699
  Mrv0541 02231214562D          

 32 36  0  0  1  0            999 V2000
    3.7918    4.1206    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -1.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -0.0101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -3.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -1.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2796   -0.8694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8143   -0.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.0044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9940   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120    0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -2.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519   -3.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804   -4.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536   -0.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  8  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 29  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  1  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  1  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00699

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1

> <INCHI_KEY>
InChIKey=YSEXMKHXIOCEJA-FVFQAYNVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.08314320179508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
483.11575436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26BrN3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,4R,7R)-2-methoxy-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 5-bromopyridine-3-carboxylate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.6953249436666655

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
484.386

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.137752026763765

> <JCHEM_POLAR_SURFACE_AREA>
56.59

> <JCHEM_REFRACTIVITY>
123.29739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicergoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00699

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nicergoline

> <SYNONYMS>
Nicergolin; Nicergolina; Nicergoline; Nicergolinum

> <BRANDS>
Sermion

$$$$