6915944
  -OEChem-10051719173D

 39 41  0     1  0  0  0  0  0999 V2000
    1.4807    0.4421    2.2906 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -2.8344   -0.9116 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    1.1693   -2.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181   -1.6795   -1.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.1270   -2.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    2.1230   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    2.9290    1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.7806   -0.2573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.4629    0.4603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    1.6091    0.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -1.0275    0.4878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948   -3.1438    0.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.5661    0.9096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5465    2.0169    0.1059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2209    1.2976   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -0.1349   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -0.2193    2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -0.5979    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.6213   -1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    1.5784   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.5226    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986    0.9260    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -1.9579    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -0.4800   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -1.2726   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -2.2824    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    2.3734    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    3.1043   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    0.9711    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -1.0924    2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    0.5106    2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376   -1.8905    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496   -2.6607    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -1.6702    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -2.0384   -2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -1.0496   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772    3.2924    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640   -2.8585    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6049   -4.1064    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 29  1  0  0  0  0
 10 22  2  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 26  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 25  2  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

> <INCHI_KEY>
RTXOFQZKPXMALH-GHXIOONMSA-N

> <FORMULA>
C14H13N5O5S2

> <MOLECULAR_WEIGHT>
395.414

> <EXACT_MASS>
395.035809931

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0973764648104418

> <JCHEM_AVERAGE_POLARIZABILITY>
36.137115362942225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.8903351589275543

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.96779032573784

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7263152685994507

> <JCHEM_PKA_STRONGEST_BASIC>
3.605130022485771

> <JCHEM_POLAR_SURFACE_AREA>
158.21

> <JCHEM_REFRACTIVITY>
94.3449

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$