69532
  -OEChem-10051720483D

 40 39  0     0  0  0  0  0  0999 V2000
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   -0.7795    0.3016   -0.6748 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3990    1.2621    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -0.0626   -0.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.0706    0.8117 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -2.1795    0.7737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6508   -2.1743   -0.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021    1.0129   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    1.0065    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795   -1.1393   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -1.1387    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    1.5568   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    1.5586    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    0.1585   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718    0.1569    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -0.9082    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0077   -0.9048   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    1.8247   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    0.6427   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    1.8146    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    0.6295    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835   -1.7752   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -1.6491    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944   -1.6432   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5418    1.8935    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    2.4294   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2148   -1.0120   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.0202    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038   -0.2730    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5845   -1.9979   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
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 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05800

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC(=O)NCCSSCCNC(=O)CCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)

> <INCHI_KEY>
WELIVEBWRWAGOM-UHFFFAOYSA-N

> <FORMULA>
C10H22N4O2S2

> <MOLECULAR_WEIGHT>
294.437

> <EXACT_MASS>
294.118417348

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9814568906923986

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70977703844225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-(2-{[2-(3-aminopropanamido)ethyl]disulfanyl}ethyl)propanamide

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.489304359333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.77876539738317

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.29614755728295

> <JCHEM_PKA_STRONGEST_BASIC>
9.425284739844242

> <JCHEM_POLAR_SURFACE_AREA>
110.24

> <JCHEM_REFRACTIVITY>
78.2178

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$