Mrv1652310141719102D          

 23 27  0  0  0  0            999 V2000
   -2.3791    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -0.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    0.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    1.7830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9611    1.3705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4678    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592    0.5479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6737    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -0.6896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.1354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  2  0  0  0  0
 14  9  1  1  0  0  0
 15  8  1  6  0  0  0
 16 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 19  2  0  0  0  0
  4 20  2  0  0  0  0
 15 18  1  0  0  0  0
 23 16  1  0  0  0  0
 18 11  1  1  0  0  0
 23 10  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4064

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12N3CCC1=C[C@H](O)[C@@H](O)[C@@]2([H])C1=CC2=C(OCO2)C=C1C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1

> <INCHI_KEY>
XGVJWXAYKUHDOO-DANNLKNASA-N

> <FORMULA>
C16H17NO4

> <MOLECULAR_WEIGHT>
287.3105

> <EXACT_MASS>
287.115758037

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.0384823043256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraene-17,18-diol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.16233381033333377

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.900857803016326

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.459855017937077

> <JCHEM_PKA_STRONGEST_BASIC>
7.824193110879473

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
76.1816

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraene-17,18-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4064

> <NAME>
Lycorine

> <CAS>
476-28-8

> <SYNONYMS>
(-)-Lycorine; Amarylline; Galanthidine; Licorine; Narcissine

> <TYPES>
Organic Compound; Amine; Plant Toxin; Natural Compound

$$$$