11987874
  -OEChem-10051721093D

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    0.1333    0.5928   -0.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4829    1.9828    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    2.1896    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.1100    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317   -0.4863    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -1.2407    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    3.4748    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    1.3511    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.6040   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    3.6928    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    2.6317    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.2412   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -1.8457    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -0.3371    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151   -0.4622    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    0.0138   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768   -3.0298   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736   -0.9639    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07792

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC2=C(C=CC=C2)N(CC(=O)NCCO)C1=O)NC(=O)C1=CC2=C(N1)SC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1

> <INCHI_KEY>
VUKPNWLGSLOHIF-AWEZNQCLSA-N

> <FORMULA>
C20H19ClN4O4S

> <MOLECULAR_WEIGHT>
446.907

> <EXACT_MASS>
446.081553513

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011439345491483054

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47565603204657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[(3S)-1-{[(2-hydroxyethyl)carbamoyl]methyl}-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.2049222263333337

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.763038415072458

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.942334090493242

> <JCHEM_PKA_STRONGEST_BASIC>
-1.842819185387088

> <JCHEM_POLAR_SURFACE_AREA>
114.53

> <JCHEM_REFRACTIVITY>
110.62059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$