Mrv0541 07041312042D          

 59 64  0  0  1  0            999 V2000
    2.5088    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -0.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4728   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -1.1468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9262   -1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -1.3040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6817   -2.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856   -1.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4412   -2.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -2.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143   -2.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611   -3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -4.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825   -2.0994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8012   -2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0035   -1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -0.6521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9711    0.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8170    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    0.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -2.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -3.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -3.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -3.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -2.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -2.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3263   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -2.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9023   -3.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8173   -4.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3024   -3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562   -3.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -3.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -4.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -4.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -4.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  9 37  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  7 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00998

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C3=CC=CC=C3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H55NO14/c1-23-27(56-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)33(54-9)30(23)41(44,6)7)28(47)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34?,36-,42+,43-,44+/m0/s1

> <INCHI_KEY>
KWXAADKMZIJIMH-JWMHMURQSA-N

> <FORMULA>
C44H55NO14

> <MOLECULAR_WEIGHT>
821.9058

> <EXACT_MASS>
821.362255473

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.185551103935168e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
84.02852677624772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.559917458666666

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.138838466525625

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.963109233480647

> <JCHEM_PKA_STRONGEST_BASIC>
-3.04815020821621

> <JCHEM_POLAR_SURFACE_AREA>
213.44999999999996

> <JCHEM_REFRACTIVITY>
208.65290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00998

> <NAME>
RPR112698

> <UNII>
FU44O0K8DA

$$$$