Mrv1909 01172022262D          

 48 55  0  0  0  0            999 V2000
    1.8454   -2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -3.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -3.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389   -2.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828   -1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -2.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -1.0258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2749   -0.6144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2759    0.2055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    0.2091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8463   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -0.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    1.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8999    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -0.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -0.2077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6797    0.6148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    1.0209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1014    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -0.6245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0996   -0.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096   -0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -0.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    3.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    3.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  2  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7  9  1  0  0  0  0
 15 17  1  1  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
  3  4  2  0  0  0  0
 13 19  1  0  0  0  0
  9  4  1  0  0  0  0
 12 20  1  1  0  0  0
 17 21  2  0  0  0  0
  8 11  1  0  0  0  0
 11 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 26 25  1  0  0  0  0
 25 23  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 26 35  1  6  0  0  0
 30 36  1  1  0  0  0
 24 37  2  0  0  0  0
 29 38  2  0  0  0  0
 28 39  1  6  0  0  0
 39 40  1  0  0  0  0
 23 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 45 44  2  0  0  0  0
 46 40  2  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 48 47  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13345

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1

> <INCHI_KEY>
DEQITUUQPICUMR-HJPBWRTMSA-N

> <FORMULA>
C35H41N5O5

> <MOLECULAR_WEIGHT>
611.743

> <EXACT_MASS>
611.31076944

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9592144067978909

> <JCHEM_AVERAGE_POLARIZABILITY>
67.27321745431738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.827820328867739

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.702735813935512

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.71272073320476

> <JCHEM_PKA_STRONGEST_BASIC>
8.39480170481174

> <JCHEM_POLAR_SURFACE_AREA>
118.21000000000001

> <JCHEM_REFRACTIVITY>
168.27999999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefodizime sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13345

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Dihydroergocristine

> <SYNONYMS>
9,10-dihydroergocristine; DHEC

> <PRODUCTS>
Ergoloid Mesylates

> <INTERNATIONAL_BRANDS>
Iskevert

> <SALTS>
Dihydroergocristine mesylate

$$$$