Mrv0541 08291401022D          

 29 34  0  0  1  0            999 V2000
    8.0374    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2197    2.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4351    2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1758    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9497   -0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8903   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3912    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5734    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3474    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7343   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    0.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3804    0.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3359   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8220    1.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5415   -1.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    0.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0618   -0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698   -1.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7839   -0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667   -0.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2089    1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506    0.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 17 18  1  1  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 24 14  1  0  0  0  0
 25  8  1  0  0  0  0
 25 15  1  0  0  0  0
 26  9  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 17 28  1  6  0  0  0
 18 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11562

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(OC(=O)C2=C1C=CC1=C2OCO1)[C@@]1([H])N(C)CCC2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1

> <INCHI_KEY>
IYGYMKDQCDOMRE-ZWKOTPCHSA-N

> <FORMULA>
C20H17NO6

> <MOLECULAR_WEIGHT>
367.3521

> <EXACT_MASS>
367.105587281

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3182685141786084

> <JCHEM_AVERAGE_POLARIZABILITY>
37.302499808130406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-10-[(5S)-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5,11-trioxatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),7-trien-12-one

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.6769573026666666

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.104074546853793

> <JCHEM_PKA_STRONGEST_BASIC>
6.669181358823811

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
93.45339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11562

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bicuculline

> <SYNONYMS>
Bicculine; Bicucullin; d-Bicuculline

$$$$