3474
  -OEChem-05082116263D

 43 45  0     1  0  0  0  0  0999 V2000
    5.9539    3.5710    0.9840 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    0.1475   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705    0.4147   -0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3399    2.8792    0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    0.5821   -1.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -0.5976    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -0.8450   -1.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.6561   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.3583   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -1.5934    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.3895    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    0.2215   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667    1.5169    0.1020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9679    1.3583   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -1.7563   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    1.4850    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -2.8099    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113   -0.1352   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -2.3912    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.2295   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310    2.7988   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -1.8021   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    2.4780    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -3.8118    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -3.6024    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    2.3498    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.3420    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426    1.4742    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390    2.2069   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    1.3035   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -2.5536   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467    1.6177    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -2.9953    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -2.2667    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    1.1388   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335    2.8038   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    3.6797   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -2.6342   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3414    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -4.7529    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -4.3835    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    0.4233   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7364    3.7055   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 42  1  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 22  2  0  0  0  0
 15 31  1  0  0  0  0
 16 23  2  0  0  0  0
 16 32  1  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  0  0  0  0
 20 26  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08963

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(O)COC(=O)C1=C(NC2=C3C=CC(Cl)=CC3=NC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)

> <INCHI_KEY>
GWOFUCIGLDBNKM-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O4

> <MOLECULAR_WEIGHT>
372.802

> <EXACT_MASS>
372.087684749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2053922194197302

> <JCHEM_AVERAGE_POLARIZABILITY>
38.109805734856515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
4.157910932999999

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.530761644571623

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.618291922066227

> <JCHEM_PKA_STRONGEST_BASIC>
6.4124317964337285

> <JCHEM_POLAR_SURFACE_AREA>
91.68

> <JCHEM_REFRACTIVITY>
97.5504

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-acetylpyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$