Mrv0541 05061305122D          

 26 31  0  0  0  0            999 V2000
    0.0074   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717   -0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -0.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8443    0.9635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5240   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    1.2507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5105    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    0.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    2.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    2.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    1.1021    0.0000 O   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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  6  0  0  0
 16  9  1  6  0  0  0
 17 15  1  0  0  0  0
 20  9  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 18 24  1  1  0  0  0
 25 19  2  0  0  0  0
 26  2  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024415

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C12[C@@H]3CC4(C(NC5=CC=CC=C45)[C@@H]4CC1\C(CN34)=C/C)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13?,15-,16-,17?,18-,20?,21?/m0/s1

> <INCHI_KEY>
RLUORQGMBKDXPO-CFAUMIGUSA-N

> <FORMULA>
C21H24N2O3

> <MOLECULAR_WEIGHT>
352.4269

> <EXACT_MASS>
352.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08096031986682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (10S,13E,16S,18S)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.1964292169999995

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.924427501442846

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.848527472138645

> <JCHEM_PKA_STRONGEST_BASIC>
6.976584822316992

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
98.84809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (10S,13E,16S,18S)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-17-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-Quebrachidine

> <CAS>
21641-60-1

$$$$