Mrv1652310211600182D          

 34 36  0  0  0  0            999 V2000
    3.5755   10.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   10.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    9.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    8.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    8.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    6.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    5.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    4.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094    3.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    2.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    1.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    3.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   -0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    1.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900    4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  2  0  0  0  0
 18 30  1  0  0  0  0
 16 31  1  0  0  0  0
 10 32  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12420

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CN1C2=CC(O)=CC(O)=C2NC2=C(C=CC=C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+

> <INCHI_KEY>
SALVHVNECODMJP-GNUCVDFRSA-N

> <FORMULA>
C28H34N2O4

> <MOLECULAR_WEIGHT>
462.59

> <EXACT_MASS>
462.251857583

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.246193699686195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,15-trihydroxy-9-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
7.465855324333333

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.51721792388673

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.881813940460892

> <JCHEM_PKA_STRONGEST_BASIC>
0.7338203770002378

> <JCHEM_POLAR_SURFACE_AREA>
93.03

> <JCHEM_REFRACTIVITY>
139.8017

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,15-trihydroxy-9-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12420

> <SECONDARY_ACCESSION_NUMBERS>
DB05923

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Diazepinomicin

> <SYNONYMS>
4,6,8-trihydroxy-10-(3,7,11-trimethyldodeca-2,6,10-trienyl)-5,10-dihydrodibenzo(b,e)(1,4)diazepin-11-one; DIAZEPINOMICIN

$$$$