656912
  -OEChem-12041917593D

 45 45  0     1  0  0  0  0  0999 V2000
    6.4995   -1.0576   -0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    1.2963   -1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293    0.7295    1.0946 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.4870    0.2948    1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.5033    1.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914    1.3375    0.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848   -2.9596    0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    3.3393   -0.8308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -0.7388   -0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0273   -1.0673    0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -2.5895   -1.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3163    0.0498    0.7935 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3471    0.8890    0.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5032   -0.6245    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.8323    0.8725 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3057    1.3991    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048   -1.6036   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    1.5056   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    2.0177   -0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4119    1.0995   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -0.3228   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -1.2489   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -1.4164   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.2271   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -1.0604    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -1.0827   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -1.3323    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    1.3162    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857    2.4448    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.7840    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761    1.4794    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    2.1313    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    1.5314   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.0454   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212   -0.2793    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.7579   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -3.3862    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -3.5871   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    3.7337   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    3.9733   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854   -1.3163   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -2.2471   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693   -1.6954   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -3.0664   -1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -3.0182   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 17  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 43  1  0  0  0  0
 11 23  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  CHG  2   3  -1  12   1
M  END
> <DATABASE_ID>
DB02077

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCC\N=C(/N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1

> <INCHI_KEY>
IUFRDGFKAVLPFZ-CSMHCCOUSA-N

> <FORMULA>
C11H22N8O4

> <MOLECULAR_WEIGHT>
330.3436

> <EXACT_MASS>
330.176401232

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.560433016194374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-[(2S)-2-amino-5-[(E)-[amino(nitroamino)methylidene]amino]pentanamido]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-3.5724504467005915

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.943517494623455

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.817989465483269

> <JCHEM_PKA_STRONGEST_BASIC>
8.988676697257798

> <JCHEM_POLAR_SURFACE_AREA>
203.79000000000002

> <JCHEM_REFRACTIVITY>
79.27440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$