Mrv1652306231722442D          

 51 56  0  0  1  0            999 V2000
    4.1550    4.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    3.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744    3.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371    3.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    1.7147    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
    4.9157    0.7646    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
    6.3397    0.8826    0.0000 C   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
    5.7299   -0.4097    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
    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
    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
    7.0177    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638    1.0007    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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  6  0  0  0
 29 30  1  0  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 15 49  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13575

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCN1C2=CC(OC)=CC=C2C2=C1[C@H]1C[C@H]3[C@H](C[C@@H](OC(=O)C4=CC(OC)=C(OC)C(OC)=C4)[C@H](OC)[C@H]3C(=O)OC)CN1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3/t24-,28+,30-,33-,34+,37+/m1/s1

> <INCHI_KEY>
WFTSRDISOMSAQC-ZNFOTRSXSA-N

> <FORMULA>
C39H53N3O9

> <MOLECULAR_WEIGHT>
707.865

> <EXACT_MASS>
707.378180299

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
79.12079049959719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-3-[2-(diethylamino)ethyl]-6,18-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>
4.81

> <JCHEM_LOGP>
4.487432440000003

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.811834042883387

> <JCHEM_POLAR_SURFACE_AREA>
110.16000000000001

> <JCHEM_REFRACTIVITY>
193.8314999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-3-[2-(diethylamino)ethyl]-6,18-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>
DB13575

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bietaserpine

> <SYNONYMS>
Bietaserpine

$$$$