5288784
  -OEChem-10051720003D

 48 50  0     1  0  0  0  0  0999 V2000
   -2.3748   -4.3406    0.5114 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -0.8194    0.7380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -1.3158    1.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    1.8597    0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    1.3303    2.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   -1.0977    0.8617 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -0.0137   -0.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    1.1201   -1.0500 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5527   -0.2303   -2.8059 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    0.9817   -2.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -1.7361   -0.4617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3047   -1.3027   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    0.2208   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -3.2373   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9051    0.6325   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.3482    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530    0.9034   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823    0.7422    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    0.0748    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    0.3898    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    0.2388    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6778    1.2841   -2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1071    1.1227    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858   -0.2452    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5547    1.3937   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925    1.5727    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085    1.4854    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    1.1640    1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0457   -0.8300   -1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -1.1895   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844   -1.6638   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266   -1.7689    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    0.7103   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    0.5976    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5519   -3.4614   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -3.5046   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796    0.8196   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458    0.5318    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -5.4916   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266    1.4946   -3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7903    1.2075    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -1.3199    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178    0.2726    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    2.4661    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5863    1.6898   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    2.2990    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834   -1.8055   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069    2.5824    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 39  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  4 28  1  0  0  0  0
  4 48  1  0  0  0  0
  5 28  2  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 29  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 21 27  2  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02706

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CS)(CCC1=CC=CC=C1)C(=O)N=C(C(O)=O)C1=CC=C(CN2C=NN=N2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/t14-/m1/s1

> <INCHI_KEY>
DUKDFMPUZRDWLT-CQSZACIVSA-N

> <FORMULA>
C19H19N5O3S2

> <MOLECULAR_WEIGHT>
429.516

> <EXACT_MASS>
429.092930879

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000804319349257

> <JCHEM_AVERAGE_POLARIZABILITY>
43.086677622913506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}-2-{5-[(1H-1,2,3,4-tetrazol-1-yl)methyl]thiophen-2-yl}acetic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.4259754430000005

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.08801982062196

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0630412789934325

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2632852729960033

> <JCHEM_POLAR_SURFACE_AREA>
110.33

> <JCHEM_REFRACTIVITY>
124.74359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$