Mrv1652306231722452D          

 44 49  0  0  1  0            999 V2000
    7.8319    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    0.9538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    0.0949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3356    0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2529   -0.2126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4423   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    0.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1761    1.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9866    1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2588    1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    2.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925    3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    1.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -1.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   -1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045    1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -1.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -2.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547   -2.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -0.6840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -1.1553    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  6  0  0  0
 24 25  1  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13631

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=CC=C(OC)C=C45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,21+,24-,27-,28+,31+/m1/s1

> <INCHI_KEY>
ULBNWNUHGJLQHO-VKMIBBQISA-N

> <FORMULA>
C33H40N2O9

> <MOLECULAR_WEIGHT>
608.688

> <EXACT_MASS>
608.273380876

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.18422561898997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-7,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.531495942666668

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.650626593436932

> <JCHEM_PKA_STRONGEST_BASIC>
7.026246101158265

> <JCHEM_POLAR_SURFACE_AREA>
117.78000000000003

> <JCHEM_REFRACTIVITY>
161.4184999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-7,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13631

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methoserpidine

> <SYNONYMS>
Methoserpidine

$$$$