24360
  -OEChem-10051720403D

 42 46  0     1  0  0  0  0  0999 V2000
   -4.8249   -0.7324    0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    2.2270    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -3.4119   -0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    1.2946    1.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.6835   -0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    1.0210    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    1.1371    0.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1663    0.1245    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -0.3262   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -1.1872   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.4701   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    0.5804    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -1.4046   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -0.1463    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.2121   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    1.6800   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -1.6656   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692    0.5819    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -1.4924   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6568    2.7230   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -0.3008   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.9414    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7387   -0.3245    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    2.1079    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    0.8617    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    2.0773    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -3.0473   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021   -3.1327    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.6424    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    0.8744   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    2.1547   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -1.8894   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -2.5822    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -2.4613   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365    2.2874   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593    3.5259   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    3.1878   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    1.8668    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774   -1.2687   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    3.0743    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    0.8369    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555    3.0061    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
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 11 27  1  0  0  0  0
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 13 19  2  0  0  0  0
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 23 25  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04690

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=CC=CC=C4N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

> <INCHI_KEY>
VSJKWCGYPAHWDS-FQEVSTJZSA-N

> <FORMULA>
C20H16N2O4

> <MOLECULAR_WEIGHT>
348.352

> <EXACT_MASS>
348.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.889409647373279e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.402929817367834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.2202432380000001

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71053349505143

> <JCHEM_PKA_STRONGEST_BASIC>
3.073286676093204

> <JCHEM_POLAR_SURFACE_AREA>
79.73

> <JCHEM_REFRACTIVITY>
94.4925

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$