65628
  -OEChem-10051721293D

 44 45  0     0  0  0  0  0  0999 V2000
   -3.1372   -3.5456    0.8020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.5757   -1.3712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -2.9319   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -1.4857    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    1.7918    0.7557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -0.6136   -0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.6500   -1.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    1.2944    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    1.3798   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    0.5857   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    1.7398   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    0.0308    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -0.0621   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    0.7050   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    1.4005    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    0.7497    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -1.1024    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -0.7794   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    2.6058    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -0.7032   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -2.1391    1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    0.5673   -2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -1.7131   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    2.7321   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.8056   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.6260   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.6718    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    1.0453   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    1.9616    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.8505    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109   -0.2805    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -1.5614    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.4143   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944   -1.3115   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.6414    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6150    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    2.1687    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.6823   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -1.0721   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.5111    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -1.7532    2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    0.4191   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    1.1456   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250   -3.5897   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 44  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06769

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)

> <INCHI_KEY>
YTKUWDBFDASYHO-UHFFFAOYSA-N

> <FORMULA>
C16H21Cl2N3O2

> <MOLECULAR_WEIGHT>
358.263

> <EXACT_MASS>
357.101082345

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7938286486654819

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19194100570135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
1.802139312379698

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359216903288075

> <JCHEM_PKA_STRONGEST_BASIC>
6.412326946287477

> <JCHEM_POLAR_SURFACE_AREA>
58.36000000000001

> <JCHEM_REFRACTIVITY>
92.91539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$