Mrv0541 05041401472D          

 58 64  0  0  1  0            999 V2000
    9.2083    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6536    3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0965    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    2.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7632    1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    2.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3933    1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.9363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2968    2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    1.8719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0496    1.3126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8093    2.8443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5418    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -1.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2618   -1.6720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0856   -1.7164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2393    1.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7267    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -0.2895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5565    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3597   -1.0695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    4.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -2.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    3.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    4.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9847    0.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    3.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -0.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    1.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    3.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    0.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    1.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    0.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -1.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    2.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -1.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -1.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   -2.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    0.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -0.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  3  0  0  0  0
  9  8  2  0  0  0  0
 11 10  3  0  0  0  0
 16  1  1  0  0  0  0
 16 12  2  0  0  0  0
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 19 14  2  0  0  0  0
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 21  6  2  0  0  0  0
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 31 24  1  0  0  0  0
 32 27  1  0  0  0  0
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 26 35  1  1  0  0  0
 36  3  1  0  0  0  0
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 31 57  1  1  0  0  0
 33 58  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04408

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C1=C2\C(=C[C@@]([H])(OC(=O)C3=C(O)C=CC4=C3C=C(OC)C=C4C)[C@]2([H])O[C@@]2([H])O[C@]([H])(C)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])NC)C#C[C@@]2(O[C@]2([H])C#C1)[C@@]1([H])COC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1

> <INCHI_KEY>
QZGIWPZCWHMVQL-UIYAJPBUSA-N

> <FORMULA>
C35H33NO12

> <MOLECULAR_WEIGHT>
659.636

> <EXACT_MASS>
659.200275525

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9230790546471132

> <JCHEM_AVERAGE_POLARIZABILITY>
67.23318053304828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,6R,9E,11R,12R)-11-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
3.577802187586125

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.962270865812911

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.519114183301056

> <JCHEM_PKA_STRONGEST_BASIC>
8.098781932113795

> <JCHEM_POLAR_SURFACE_AREA>
174.76999999999995

> <JCHEM_REFRACTIVITY>
167.3811

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04408

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00912

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ncs-Chromophore

$$$$