6398414
  -OEChem-12201913483D

 44 43  0     1  0  0  0  0  0999 V2000
    1.5452    3.2686    0.6072 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.0401   -1.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -0.3252    1.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    1.4302    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8862    0.0890   -1.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -2.3153   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802   -2.2345    0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.4256    0.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    0.2217   -0.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799   -2.1300   -0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.4101    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -0.5706    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.0807    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.6673   -0.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1333   -0.8515    0.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1940    0.1277   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    2.1377   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    0.1236    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5949    0.2344   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -0.2040    0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9601    0.6087   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.6713   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783    1.4184    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    0.3894   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -1.3303   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519   -1.3798    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    0.3438    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.8943    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.8350    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    0.0745   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548   -0.8981    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0719    0.4992    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    2.4625   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.2865   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    0.5275   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -0.0774    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837   -2.8781    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422   -2.3423   -0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    0.5358   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    4.3987   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9672    2.1479   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5475    1.9833   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    1.5319    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -3.2564   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 40  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7 22  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03427

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](CCCC(=O)N([H])[C@@H](CS)C(=O)N([H])[C@H](C=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1

> <INCHI_KEY>
JJJCGQKXGIRXKN-YIZRAAEISA-N

> <FORMULA>
C13H21N3O6S

> <MOLECULAR_WEIGHT>
347.387

> <EXACT_MASS>
347.115106109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0075459637552742

> <JCHEM_AVERAGE_POLARIZABILITY>
33.47410515356273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(1R)-1-{[(1R)-1-carboxyprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.4971128445390054

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7354825431592107

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9366394967949114

> <JCHEM_PKA_STRONGEST_BASIC>
9.152404975177603

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
82.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$