Mrv1718010261720012D          

 48 50  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143   -2.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548   -2.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    0.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568    0.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -0.8817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841   -0.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -1.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -1.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -2.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -2.9720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -2.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -4.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -4.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -3.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -2.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -3.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -4.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01581

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C([H])=C(C2=C1C([H])=C([H])C(=C2[H])C([H])([H])S(=O)(=O)N1C([H])([H])C([H])([H])C([H])([H])C1([H])O)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O3S/c1-19(2)9-7-14-11-18-16-6-5-13(10-15(14)16)12-24(22,23)20-8-3-4-17(20)21/h5-6,10-11,17-18,21H,3-4,7-9,12H2,1-2H3

> <INCHI_KEY>
UYQQYVHESFAATL-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O3S

> <MOLECULAR_WEIGHT>
351.47

> <EXACT_MASS>
351.161662851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.060851653436515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methanesulfonyl)pyrrolidin-2-ol

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.9304569743333327

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.136038926925902

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.912230363867664

> <JCHEM_PKA_STRONGEST_BASIC>
9.54558477501425

> <JCHEM_POLAR_SURFACE_AREA>
76.64

> <JCHEM_REFRACTIVITY>
95.6622

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methanesulfonyl)pyrrolidin-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01581

> <NAME>
2-OH-almotriptan

> <UNII>
N6TR3763RN

$$$$