2472
  -OEChem-12031917383D

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    5.7314   -0.6166   -0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4957    1.5069    0.8708 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    0.2548    1.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    2.1449   -0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    2.7854   -1.8317 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4913    1.4210   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    2.6090    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    0.6173    1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    0.6723    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -1.0600    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769    1.2983    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -1.3382   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694   -2.8342   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.0488    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8749   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.9101   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869   -3.1776   -2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -0.9984    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.6499   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -1.2288    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -0.4039   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -3.5251    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624    0.2767   -1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12230

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RHLJLALHBZGAFM-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCC(=O)N1CCCN(CC1)C1=NC(N)=C2C=C(OC)C(OC)=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)

> <INCHI_KEY>
RHLJLALHBZGAFM-UHFFFAOYSA-N

> <FORMULA>
C19H27N5O3

> <MOLECULAR_WEIGHT>
373.457

> <EXACT_MASS>
373.211389749

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.07822475628147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
1.941159631333333

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.255618846722244

> <JCHEM_POLAR_SURFACE_AREA>
93.81

> <JCHEM_REFRACTIVITY>
105.52999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$