Mrv0541 02241205392D          

 19 20  0  0  0  0            999 V2000
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -2.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
  6 19  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2457

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCC1=CNC2=CC=CC(OP(O)(O)=O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)

> <INCHI_KEY>
QVDSEJDULKLHCG-UHFFFAOYSA-N

> <FORMULA>
C12H17N2O4P

> <MOLECULAR_WEIGHT>
284.2481

> <EXACT_MASS>
284.092593554

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.820584823426547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({3-[2-(dimethylamino)ethyl]-1H-indol-4-yl}oxy)phosphonic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
-0.1363668296579714

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.714547579942403

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7443777657361865

> <JCHEM_PKA_STRONGEST_BASIC>
9.536625544579383

> <JCHEM_POLAR_SURFACE_AREA>
85.78999999999999

> <JCHEM_REFRACTIVITY>
73.29599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
psilocybin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2457

> <NAME>
Psilocybin

> <CAS>
520-52-5

> <SYNONYMS>
3-(2-(Dimethylamino)ethyl)-1H-indol-4-ol dihydrogen phosphate ester; 3-(2-Dimethylaminoethyl)indol-4-yl dihydrogen phosphate; 3-2'-Dimethylaminoethylindol-4-phosphate; 3-[2-(Dimethylamino)ethyl]indol-4-yl dihydrogen phosphate; 4-Phosphoryloxy-N,N-dimethyltryptamine; 4-Phosphoryloxy-omega-N,N-dimethyltryptamine; Constituent of "magic mushrooms"; Indocybin; Magic mushrooms; O-Phosphoryl-4-hydroxy-N,N-dimethyltryptamine; Psilocibin; Psilocibina; Psilocin phosphate ester; Psilocybine; Psilocybinum; Psilotsibin; Psylocybin; Teonanacatl

> <TYPES>
Organic Compound; Amine; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$