Mrv1652306031608032D          

 30 32  0  0  1  0            999 V2000
    1.3919    4.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004    1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.7096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8612    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    0.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    3.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    4.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    0.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -0.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -0.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    0.0116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    3.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  1  1  4  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  2  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 12  2  0  0  0  0
 16 23  1  6  0  0  0
 24 12  1  0  0  0  0
 25 17  2  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27  3  1  0  0  0  0
 27 21  1  0  0  0  0
 28  4  1  0  0  0  0
 28 22  1  0  0  0  0
 29  5  1  0  0  0  0
 29 19  1  0  0  0  0
 16 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044326

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(SC)C(=O)C=C12)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1

> <INCHI_KEY>
CMEGANPVAXDBPL-INIZCTEOSA-N

> <FORMULA>
C22H25NO5S

> <MOLECULAR_WEIGHT>
415.5

> <EXACT_MASS>
415.145344083

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.81208709167234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(10S)-3,4,5-trimethoxy-14-(methylsulfanyl)-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.0692888709999995

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.604027819110076

> <JCHEM_PKA_STRONGEST_BASIC>
3.1658427833324754

> <JCHEM_POLAR_SURFACE_AREA>
77.35000000000001

> <JCHEM_REFRACTIVITY>
117.92409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(10S)-3,4,5-trimethoxy-14-(methylsulfanyl)-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
thiocolchicine

> <CAS>
2730-71-4

$$$$