656511
  -OEChem-10051719263D

 61 64  0     1  0  0  0  0  0999 V2000
    3.3288    0.3111   -1.2972 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0782   -1.2957   -1.2412 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -2.0182    2.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699   -0.3629    0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1185   -2.1547   -0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.1637   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    0.8796    2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -0.9458   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -1.9663   -2.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2778   -1.9047   -0.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -1.5167    0.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -0.9201    0.8541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    0.0951    0.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -0.0414    1.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0430   -0.8436    0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -1.4523   -0.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1802    0.4476   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152   -0.4545    0.0608 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5023   -1.8685    0.3765 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8085   -1.8834    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    1.9063   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -0.0111   -2.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8624   -1.1025    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -0.6425    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    0.4176    0.8351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1892    1.8091    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    0.3561    1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3440    0.0812    2.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036   -0.1714    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303   -0.6466   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    2.5495    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    2.3534   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    3.8342    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    3.6381   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5302    0.3091   -1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    4.3784   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -2.1709   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    0.0946    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768   -2.8747    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    2.2825    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    2.5616   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6344    2.0130   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684   -1.0584   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    0.0896   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    0.5977   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.4257    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.3628    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -0.7718    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -0.3209   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3177   -0.8000    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0666    0.7800    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    2.1370    1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6972    5.3781   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00948

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1

> <INCHI_KEY>
YPBATNHYBCGSSN-VWPFQQQWSA-N

> <FORMULA>
C21H25N5O8S2

> <MOLECULAR_WEIGHT>
539.582

> <EXACT_MASS>
539.114454181

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997416812132202

> <JCHEM_AVERAGE_POLARIZABILITY>
51.50283175902622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-[(3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.8415241573333339

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.387669461771736

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.485065482949791

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9403001768537065

> <JCHEM_POLAR_SURFACE_AREA>
173.5

> <JCHEM_REFRACTIVITY>
124.87790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$