10237
  -OEChem-10051722163D

 44 49  0     1  0  0  0  0  0999 V2000
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   -5.8173    0.8616    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    1.8564   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -0.2210   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    3.0446    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -2.2598   -0.5011 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4885   -0.8022   -0.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4096   -0.1567    0.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9416   -0.4115   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -2.9616    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -1.3442    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -2.7704    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -0.4236    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.7709    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.8993   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -2.8366   -1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -0.9662    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.8629    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    1.2361   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -1.6324    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    0.3290    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    0.7863    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -0.4028    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -1.6233    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976    2.2090   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    1.2131   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -0.3819   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -0.3972    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7083   -4.0327    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -3.1015    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -3.4027   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1268   -2.3886   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620   -2.6939   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0531   -2.5760    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003   -2.5489    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2658    2.4016   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8464    2.9046    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289    1.6175    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    1.4449   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11562

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IYGYMKDQCDOMRE-ZWKOTPCHSA-N/SDF?record_type=3d

> <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

$$$$