5287976
  -OEChem-10051721053D

 48 48  0     1  0  0  0  0  0999 V2000
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    4.3416    0.6473   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -0.2480    0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -2.5897   -1.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -0.4195    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -1.6038   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.8640   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.7055    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -1.4343   -0.6618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1399    2.0525   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    0.4858    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    1.7612   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673   -1.2645    0.6926 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9020   -1.1582    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    0.0758   -0.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8380    1.4280    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    0.1329   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    1.7513    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    2.5858   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -0.2710    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -2.5114   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -1.7723   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    0.7187   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    1.1262   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -1.5837    0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323   -0.9454   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   -0.5672   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    2.9343   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    2.2951    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    0.6374    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9862    0.2700    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    1.6610   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479    2.6064    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.3791    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -1.1343    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.0727    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -0.0579   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    1.3890    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -3.4423   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.6978   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8712    2.6898    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.9735    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    1.8713    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    3.4899   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3214    0.6766   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 41  1  0  0  0  0
  2 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07581

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC1CCCCC1)[C@@]([H])(O)C[C@@]([H])(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1

> <INCHI_KEY>
SRFUYEFGHOTBHV-IHRRRGAJSA-N

> <FORMULA>
C15H29NO3

> <MOLECULAR_WEIGHT>
271.3957

> <EXACT_MASS>
271.214743799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005176765247044777

> <JCHEM_AVERAGE_POLARIZABILITY>
31.844150095160277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(propan-2-yl)hexanoic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.2991366875231496

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.609474286852695

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5164105451624135

> <JCHEM_PKA_STRONGEST_BASIC>
9.874566837529567

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
75.2376

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$