11844916
  -OEChem-10051722443D

 44 46  0     0  0  0  0  0  0999 V2000
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   -3.0171    1.4931    0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    2.6654   -1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    1.5371    0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035   -2.3479    0.5890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    1.5087    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    0.2784   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -0.4502    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -0.1191   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   -1.5889   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959    2.1339   -0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211    0.9578    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.5346    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -0.0124    1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    2.1062   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165    0.9389    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895    0.6839   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    1.4503   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -1.2576   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -1.9926   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.7486   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -1.6911   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -2.9277   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033   -2.8539    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    1.6369    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    2.3826    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.4172   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927    0.5135    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820   -0.2822    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -0.4299    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    1.0696    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    2.6076   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    0.4809    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3168    0.6916   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    2.4752   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8135   -1.5709   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927   -2.8777   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454   -2.2263    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -3.1664    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -1.5292   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -3.8259   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755   -3.6390    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12347

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CN2C=CC(OCCC3=CC=CS3)=CC2=O)C=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3

> <INCHI_KEY>
YCLREGRRHGLOAK-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O2S

> <MOLECULAR_WEIGHT>
340.439

> <EXACT_MASS>
340.124548584

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010126208109102139

> <JCHEM_AVERAGE_POLARIZABILITY>
36.47075324469302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3-amino-2-methylphenyl)methyl]-4-[2-(thiophen-2-yl)ethoxy]-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.289336038666667

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.0058868476036915

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
100.30759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$