6419718
  -OEChem-10051722543D

 38 40  0     1  0  0  0  0  0999 V2000
   -1.4187   -0.5744    1.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889    0.8456   -0.1200 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3250    0.6604   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    1.1898   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.8048   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    1.5143   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -1.3528    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915    1.1668   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    0.1576    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -1.7017   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137    1.3154   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -2.7347    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    1.4073    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436    1.9163   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -0.0970    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853   -3.0831   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -3.5991   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4678    1.6504   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    0.6451    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427    0.9058    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    0.5727    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    2.2810   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536    0.7964   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    2.5724   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -1.3531   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    0.8823   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    2.4064   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -3.1386    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.1082    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    1.0413    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    2.5032    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447    2.7165   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473   -0.8709    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -3.7540   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -4.6711    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737    2.2351   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846    0.4460    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6398    0.2772    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 20  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  3  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12879

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC#C)CC1=CC2=CC=CC=C2OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3

> <INCHI_KEY>
QLMMOGWZCFQAPU-UHFFFAOYSA-N

> <FORMULA>
C19H17NO

> <MOLECULAR_WEIGHT>
275.3444

> <EXACT_MASS>
275.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6735930369630007

> <JCHEM_AVERAGE_POLARIZABILITY>
31.469495733499237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({2-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-9-yl}methyl)(prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.7955812470000003

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.3146381743955295

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
87.0593

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$