49866858
  -OEChem-12031910153D

 37 36  0     1  0  0  0  0  0999 V2000
    2.8648    1.6227    0.7179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    0.0079    0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -1.0979   -1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -1.0788   -1.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.6606   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    2.1631    0.5443 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9934   -1.8820   -0.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967   -2.2698    1.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    2.1679   -1.4833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.2842    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.2096   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -1.0064    0.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0055    2.4928   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -0.7249   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    2.0279   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    0.0554    1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.0135    0.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2684   -1.2975   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    0.0111    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    0.8456    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    1.4781   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.6815   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -1.5594    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    3.0487    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    3.1539   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    2.0394    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -2.7748   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -2.0917   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    0.2171    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -0.2653    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -0.7038   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -2.9461    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -2.1151    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    2.0436   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    2.3860   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    0.1905    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348   -1.2542   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB04671

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FBDBZWJNHYXEKT-WDSKDSINSA-O/SDF?record_type=3d

> <SMILES>
N[C@@H](CS\C(N)=N\CCC[C@H]([NH3+])C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N4O4S/c10-5(7(14)15)2-1-3-13-9(12)18-4-6(11)8(16)17/h5-6H,1-4,10-11H2,(H2,12,13)(H,14,15)(H,16,17)/p+1/t5-,6-/m0/s1

> <INCHI_KEY>
FBDBZWJNHYXEKT-WDSKDSINSA-O

> <FORMULA>
C9H19N4O4S

> <MOLECULAR_WEIGHT>
279.337

> <EXACT_MASS>
279.112700806

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.41131109488757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-4-[(E)-[amino({[(2R)-2-amino-2-carboxyethyl]sulfanyl})methylidene]amino]-1-carboxybutan-1-aminium

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-5.500234751943857

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.460379727670685

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8576865589961105

> <JCHEM_PKA_STRONGEST_BASIC>
9.727907348894954

> <JCHEM_POLAR_SURFACE_AREA>
166.64000000000001

> <JCHEM_REFRACTIVITY>
78.0265

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$