2429
  -OEChem-10051720263D

 42 43  0     0  0  0  0  0  0999 V2000
    7.4157   -0.8710   -1.1427 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    1.1580    0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    0.1744    0.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.3355    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123   -0.0846   -0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -1.7568    0.4875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -1.3558    1.4115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6211   -2.1915   -0.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    0.8809   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    1.3717   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    2.0406    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.9525    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    0.9803   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    1.8552   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021   -1.2946   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243    1.5285    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.0631    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    0.9002    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -1.2644   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.6589    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -1.5058   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -0.5441   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.5888   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    1.6419   -2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    2.2824   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720    1.7003    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    2.8461    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989    2.4675   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -0.0689   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    1.2688   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    2.9063   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212    1.7316   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    2.2849    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.6003    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -0.7159    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -2.2971    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509   -1.9269   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   -3.1412   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    1.8271    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -2.0150   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    1.4120    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -2.4482   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04007

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)

> <INCHI_KEY>
MPXYCOHVHSXSDC-UHFFFAOYSA-N

> <FORMULA>
C14H20BrN5O2

> <MOLECULAR_WEIGHT>
370.245

> <EXACT_MASS>
369.080037556

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8048432214057648

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96302648511797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.7561466539999997

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122912462061143

> <JCHEM_PKA_STRONGEST_BASIC>
7.627745013824958

> <JCHEM_POLAR_SURFACE_AREA>
98.46

> <JCHEM_REFRACTIVITY>
87.52890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$