303
  Mrv0541 02231216242D          

 30 33  0  0  0  0            999 V2000
   -4.2527   -2.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671   -1.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    1.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    0.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    0.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    0.4058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8920   -0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 30  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02705

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(NCCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/t22-/m0/s1

> <INCHI_KEY>
DARQQJKHXPXSRO-QFIPXVFZSA-N

> <FORMULA>
C24H26N4O

> <MOLECULAR_WEIGHT>
386.4894

> <EXACT_MASS>
386.210661474

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9900184431641175

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91437042731295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-[(1S)-1-(propan-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.8773834346666662

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.505868528664546

> <JCHEM_PKA_STRONGEST_BASIC>
11.291144677388072

> <JCHEM_POLAR_SURFACE_AREA>
91.0

> <JCHEM_REFRACTIVITY>
129.68619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02705

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00148

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine

$$$$