Mrv0541 02231215582D          

 40 44  0  0  1  0            999 V2000
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   -1.1153   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1985   -1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -0.8337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3281   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.9567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8518   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -1.6711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6222   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -2.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -3.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952   -5.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -5.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -4.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -2.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5868   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.3925    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  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
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  9 14  1  0  0  0  0
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 29 35  1  0  0  0  0
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  6 36  1  0  0  0  0
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  4 38  2  0  0  0  0
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  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02102

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC(CN2C(O)N(CC3=CC(N)=CC=C3)[C@@H](CC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2CC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
InChIKey=XGWVVCFTECTRQS-YDPTYEFTSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
58.60728217772999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
538.294391102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H38N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
4.736257424333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
538.6798

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.269772270422536

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899597984845164

> <JCHEM_PKA_STRONGEST_BASIC>
6.7181393799633105

> <JCHEM_POLAR_SURFACE_AREA>
119.21

> <JCHEM_REFRACTIVITY>
161.19599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02102

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DMP450

$$$$