40466974
  -OEChem-10051719223D

 51 53  0     1  0  0  0  0  0999 V2000
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    5.5802   -2.1265   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    2.7518    1.0028 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6125    2.8008   -1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    1.5058   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    0.5761   -0.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.1316   -1.8418 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.6597   -0.0562    0.6277 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -0.8677   -0.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1227   -0.4400    0.3123 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5073   -1.4314    0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    1.0140    0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -0.2305    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.8676   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -0.7257   -0.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7128   -1.5339   -0.3078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2099   -1.7672   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603   -2.0440    1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9214   -0.7255   -0.9751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6306   -1.0009   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273   -0.2811    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    2.2800   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964    0.3429   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4059    0.8844    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1026   -1.4459    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -1.3122   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -0.7189    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -2.2074   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -0.2308   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0929   -1.2926    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -2.8127    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -2.5139    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322   -1.1842   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.4103   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -1.8057   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    0.8180   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6172   -0.8009    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5792   -0.5267    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -2.5872    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1972   -1.4621    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 45  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
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 20 24  1  0  0  0  0
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 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DB00760

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1([C@@H](C)O)C(=O)N2C(C(O)=O)=C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)[C@H](C)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

> <FORMULA>
C17H25N3O5S

> <MOLECULAR_WEIGHT>
383.463

> <EXACT_MASS>
383.151491615

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00378215671745868

> <JCHEM_AVERAGE_POLARIZABILITY>
39.31791085526473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-4.353663399963965

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.999794011051893

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2783753051012248

> <JCHEM_PKA_STRONGEST_BASIC>
9.39408344071619

> <JCHEM_POLAR_SURFACE_AREA>
110.18

> <JCHEM_REFRACTIVITY>
97.8862

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$