5509
  -OEChem-10051719163D

 34 35  0     0  0  0  0  0  0999 V2000
    0.7485    2.3778   -0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765   -0.8666   -0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -1.5169   -1.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    0.8458    0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    0.0597    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393    0.5456    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -0.7334    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -0.4126    1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    0.1304    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    1.2024   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    1.8197   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    0.4999   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.8850   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    1.2115    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -0.8466   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -1.5583   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602    0.5384   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -0.8457   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914   -1.5661   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -1.4607    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -0.8448    1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    1.1359    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394   -0.1616    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    1.7982   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    1.5757   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    2.8042   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -1.4708   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    2.2901    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -2.6360   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    1.1040    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516   -1.0552    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003   -2.5829    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   -1.6236   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0247   -1.4872   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00500

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)

> <INCHI_KEY>
UPSPUYADGBWSHF-UHFFFAOYSA-N

> <FORMULA>
C15H15NO3

> <MOLECULAR_WEIGHT>
257.2845

> <EXACT_MASS>
257.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991557602563175

> <JCHEM_AVERAGE_POLARIZABILITY>
27.67348466489336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.7273309576666667

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9268325967969133

> <JCHEM_PKA_STRONGEST_BASIC>
-7.783636781466805

> <JCHEM_POLAR_SURFACE_AREA>
59.3

> <JCHEM_REFRACTIVITY>
72.3928

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$