Mrv1572004221604022D          

 27 31  0  0  1  0            999 V2000
    0.6869    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -0.8721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0613    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -0.1353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1579    0.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7999   -1.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -0.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    1.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    1.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -0.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 17  1  0  0  0  0
 20  3  1  6  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  6  0  0  0
 22 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 19  2  0  0  0  0
 21 25  1  1  0  0  0
 26  2  1  0  0  0  0
 26 19  1  0  0  0  0
 18 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13374

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12N3CCC[C@@]1(CC)C[C@@](O)(N1C4=CC=CC=C4C(CC3)=C21)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1

> <INCHI_KEY>
RXPRRQLKFXBCSJ-GIVPXCGWSA-N

> <FORMULA>
C21H26N2O3

> <MOLECULAR_WEIGHT>
354.45

> <EXACT_MASS>
354.194342705

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38673737303381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
3.3907502936666667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.520702993749815

> <JCHEM_PKA_STRONGEST_BASIC>
6.699323210636179

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
99.5741

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
minorin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13374

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Vincamine

> <SYNONYMS>
Vincamina; Vincamine

$$$$