Mrv0541 02231215492D          

 43 47  0  0  0  0            999 V2000
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   -0.3052   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368    1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -2.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -4.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -4.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -5.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -6.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -3.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6268   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 17 18  2  0  0  0  0
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 23 24  1  0  0  0  0
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  6 25  1  0  0  0  0
 22 26  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 34 40  2  0  0  0  0
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 40 41  1  0  0  0  0
 14 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01911

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C)C2=CC3=C(CC)C(C)=C(C=C4N=C(C=C5N\C(=C/C1=N2)C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4C)N3C

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16?,28-17?,29-14-,30-15?,31-15?,32-16?,33-17?

> <INCHI_KEY>
YNWHQWMCLCANDI-GPRGVSBOSA-N

> <FORMULA>
C35H40N4O4

> <MOLECULAR_WEIGHT>
580.7165

> <EXACT_MASS>
580.304955788

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9770365402411458

> <JCHEM_AVERAGE_POLARIZABILITY>
67.64443520258445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
7.0262619986427834

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.281809920553176

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.801514603436366

> <JCHEM_PKA_STRONGEST_BASIC>
5.196947920191609

> <JCHEM_POLAR_SURFACE_AREA>
121.10000000000002

> <JCHEM_REFRACTIVITY>
168.61970000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01911

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02198

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methylmesoporphyrin

$$$$