43507
  -OEChem-10051719263D

 56 59  0     1  0  0  0  0  0999 V2000
    0.3578    2.1374   -2.3202 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -0.0319   -0.6670 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    1.8040    2.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    2.5622    2.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591    1.4712    0.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    0.3648    2.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -4.5983    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -2.8999    1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    2.3298    0.3278 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    1.7030   -0.9450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -1.2352   -0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229    0.9048   -0.2437 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -3.0469   -1.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3354   -0.9598   -0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3818    0.3504   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    3.0373   -0.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2627    2.7303   -0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5193    2.2176    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    1.9865    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    2.0166   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    2.3328   -1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    1.7290   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    1.1530   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    1.5186    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    0.1130   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -0.9358   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -2.0989   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -0.7140   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.0958   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522   -2.3495   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314   -3.0573    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039   -1.6724    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -2.8441    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090   -2.5870   -0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -3.3355    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    4.1034   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    3.6339   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    3.3594   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    1.6655   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    1.3767   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    2.0275    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    2.3143   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -0.3398   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    0.6550   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    2.2939    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655    0.1954   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -1.4256   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -2.9610    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -3.9759    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568   -1.5063    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6544   -3.5904    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244   -3.0994   -1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325   -2.5623   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -3.9720   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -3.2046   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -5.1130    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  4 45  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 35  1  0  0  0  0
  7 56  1  0  0  0  0
  8 35  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
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 10 40  1  0  0  0  0
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 13 55  1  0  0  0  0
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 30 47  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
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 34 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00923

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CC(O)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1

> <INCHI_KEY>
SLAYUXIURFNXPG-CRAIPNDOSA-N

> <FORMULA>
C20H21N7O6S2

> <MOLECULAR_WEIGHT>
519.554

> <EXACT_MASS>
519.099472819

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.011399494579764

> <JCHEM_AVERAGE_POLARIZABILITY>
49.26977347699906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-{2-[2-(aminomethyl)phenyl]acetamido}-3-({[1-(carboxymethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-3.184294087958678

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1847871431483035

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.46316186122835

> <JCHEM_PKA_STRONGEST_BASIC>
8.93096720320493

> <JCHEM_POLAR_SURFACE_AREA>
193.63

> <JCHEM_REFRACTIVITY>
139.8653

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$