379077
  -OEChem-10112213343D

 38 40  0     0  0  0  0  0  0999 V2000
    0.9560    3.3114   -0.1540 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4879   -0.2884    1.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -1.6965   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    2.4996    0.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -0.3082   -0.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.7393   -0.9563 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -2.1723   -0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037    0.1593    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553   -0.0780   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    0.3552   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742   -0.5379    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991   -0.7686   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730    0.0864   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    0.6582   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -0.7199   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    1.6933   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -0.8963   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.1861    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926    1.5445    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712   -0.0503    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664   -1.3503    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166   -2.3663    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521    1.2464    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -0.0913    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -0.4780   -2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634    0.9978   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.0273   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    1.4373   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124   -1.6201    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3974   -0.1473    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3496   -0.5473   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754   -1.8584   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.4954    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -0.9943   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    1.6658   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228    0.7597    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876   -1.5612    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -3.3965    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17038

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(NCCN2CCOCC2)C(=O)C2=C(C=CC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2

> <INCHI_KEY>
BMKPVDQDJQWBPD-UHFFFAOYSA-N

> <FORMULA>
C15H16ClN3O3

> <MOLECULAR_WEIGHT>
321.76

> <EXACT_MASS>
321.0880191

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02129000536975098

> <JCHEM_AVERAGE_POLARIZABILITY>
32.15404074896534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-7-{[2-(morpholin-4-yl)ethyl]amino}-5,8-dihydroquinoline-5,8-dione

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.12833403800000043

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.162774179136562

> <JCHEM_PKA_STRONGEST_BASIC>
5.337521569533864

> <JCHEM_POLAR_SURFACE_AREA>
71.53

> <JCHEM_REFRACTIVITY>
83.9387

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$