4472713
  -OEChem-12121913293D

 36 38  0     0  0  0  0  0  0999 V2000
   -3.5841   -2.6495   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2296   -0.1191   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608   -0.4448    1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    0.2347    0.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337    1.0624    0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -0.5022   -0.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4142   -1.3168    0.1128 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9895    2.0247    0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2976    0.0614    0.7164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    0.4668   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    0.6137   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.3274   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    0.9140    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    0.1171    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    1.8535   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0389   -1.5444   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9521   -0.0634    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -0.1094    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    0.2211   -0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.1216    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -0.2276    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    0.1027   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315   -0.2458    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    1.3688   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -0.3714   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    0.1403    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053    1.9860    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    2.7565   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362   -2.1236    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.1947    2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    0.3928   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -0.4025    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549    0.1909   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7063    0.9676    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9106   -0.7498    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2067   -0.2048   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 23  1  0  0  0  0
  2 36  1  0  0  0  0
  3 23  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 17  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 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
DB04357

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=[NH+]C2=C(N=C(CNC3=CC=C(C=C3)C(O)=O)C=N2)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1

> <INCHI_KEY>
JOAQINSXLLMRCV-UHFFFAOYSA-O

> <FORMULA>
C14H13N6O3

> <MOLECULAR_WEIGHT>
313.2914

> <EXACT_MASS>
313.104913312

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25365925188716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
0.7776308836666666

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.373945395828596

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.726166147936113

> <JCHEM_PKA_STRONGEST_BASIC>
2.6700154738417843

> <JCHEM_POLAR_SURFACE_AREA>
148.39

> <JCHEM_REFRACTIVITY>
82.95879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(2S,5S)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$