Mrv0541 02231218062D          

 47 53  0  0  1  0            999 V2000
    4.9341   -0.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    1.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3806    1.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    0.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    2.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -1.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629   -0.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9997   -1.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9568    1.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9532   -1.7843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    1.0945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9246    0.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1959    1.9195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6342    1.1111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9055    2.3400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2244   -0.5552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2340   -1.3801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5245   -1.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8053   -1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8012    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -0.5718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8960    3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0629    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -3.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136   -0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424   -0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412    1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004    2.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7935   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3403   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5686   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775   -3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20  1  1  6  0  0  0
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M  END
> <DATABASE_ID>
DB05129

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](OC3=CC=CC4=C3C3=C5C(C(=O)OC6=C5C(=C(C)C=C6)C(=O)O3)=C4O)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1

> <INCHI_KEY>
MGQRRMONVLMKJL-KWJIQSIXSA-N

> <FORMULA>
C33H35NO13

> <MOLECULAR_WEIGHT>
653.6299

> <EXACT_MASS>
653.210840211

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8968541881358199

> <JCHEM_AVERAGE_POLARIZABILITY>
64.51561911235041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.3452524706971496

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.514832097160497

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.10454137910777

> <JCHEM_PKA_STRONGEST_BASIC>
7.980681017852296

> <JCHEM_POLAR_SURFACE_AREA>
205.69000000000003

> <JCHEM_REFRACTIVITY>
160.65439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05129

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Elsamitrucin

> <SYNONYMS>
Elsamitrucin

$$$$