77992
  -OEChem-10051719273D

 35 37  0     1  0  0  0  0  0999 V2000
   -5.0565   -0.8855   -0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    2.3495   -0.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -1.6730    0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -2.5692    0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -0.6066   -0.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9014   -0.9759    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.7335    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981    0.2053    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9052    1.9084   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    1.4962   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    0.2768    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    1.6308   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597   -0.6772    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    2.0740   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898   -0.2464    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -2.9220   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962    1.1085   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -1.2274    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -0.4767   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -1.3315    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -1.7760   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    0.9573    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    0.6502    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    2.2013   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    2.7729    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    3.3558   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -1.8028    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -1.7133    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    3.1290   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -3.3756   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -3.6411   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -2.7994   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    1.4476   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   -2.9361    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -3.2731    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00998

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1

> <INCHI_KEY>
XPSQPHWEGNHMSK-SECBINFHSA-N

> <FORMULA>
C14H17N3O

> <MOLECULAR_WEIGHT>
243.3043

> <EXACT_MASS>
243.137162181

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996210237729305

> <JCHEM_AVERAGE_POLARIZABILITY>
27.63353411902247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(methylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.0779760430000005

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.269376698435288

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.536193662863516

> <JCHEM_PKA_STRONGEST_BASIC>
10.421212164253232

> <JCHEM_POLAR_SURFACE_AREA>
70.91

> <JCHEM_REFRACTIVITY>
71.8382

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$