3341
  -OEChem-10051719233D

 37 39  0     1  0  0  0  0  0999 V2000
   -3.2016    0.9245    2.4323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -2.2712   -1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -1.1282    0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -1.6132    1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8370   -0.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    0.4229   -1.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8110    0.0545   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    1.9352   -1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863    0.6511    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    1.7075    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    2.9672    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -0.1265   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -0.9288   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267    0.2441    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -1.3167   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    0.5324   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -1.2832    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919   -0.7307    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    0.0318   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -1.7836    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -1.1261    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692   -0.0789   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3245    2.1039   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    2.2304   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    2.0279    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    1.2752    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    3.3009   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    3.7693    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    3.7617   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.4020   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.4207   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -1.8315    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    0.5452   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -2.6883    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -2.4171   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733   -0.6257    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   -2.4176    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4 21  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00800

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2

> <INCHI_KEY>
TVURRHSHRRELCG-UHFFFAOYSA-N

> <FORMULA>
C16H16ClNO3

> <MOLECULAR_WEIGHT>
305.756

> <EXACT_MASS>
305.08187109

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9266091060392413

> <JCHEM_AVERAGE_POLARIZABILITY>
30.89439643043113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.920520197192234

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.706175529253164

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.117505370293962

> <JCHEM_PKA_STRONGEST_BASIC>
10.404716561658438

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
82.68470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$