5983
  -OEChem-10051719273D

 41 43  0     1  0  0  0  0  0999 V2000
    3.1345    0.3073    0.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -0.4833   -1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -0.7827   -1.0070 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2173    1.3840   -0.0244 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.1194   -0.5333    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.8243    0.8390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8316    0.0562    0.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7270   -2.1532    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    0.0030    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -2.1754   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    1.2620    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015   -1.0151    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063   -0.5012   -1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -0.3389    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    2.4926   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    2.2048   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    0.6090    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    1.8731    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -0.2630   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   -1.1217   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    0.1605    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -3.0215    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389   -2.1858   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -2.8619   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -2.4828    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065   -1.5973    2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.0537    2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.5450    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -1.1477   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    0.5293   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478   -0.6551   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -1.3185    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385    3.4480   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    2.4428   -0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    2.4870   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    3.1905   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    2.6089   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.3054    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281   -2.0533   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -0.4268   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913   -1.3233   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  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 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00981

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12N(C)CC[C@@]1(C)C1=C(C=CC(OC(=O)NC)=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1

> <INCHI_KEY>
PIJVFDBKTWXHHD-HIFRSBDPSA-N

> <FORMULA>
C15H21N3O2

> <MOLECULAR_WEIGHT>
275.3461

> <EXACT_MASS>
275.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2782271548965943

> <JCHEM_AVERAGE_POLARIZABILITY>
30.631075515781177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.2325330733333337

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772488335318311

> <JCHEM_PKA_STRONGEST_BASIC>
6.585999039777746

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
78.39679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$