84704
  -OEChem-10051719593D

 60 59  0     0  0  0  0  0  0999 V2000
   -0.0406   -2.8780    0.0669 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -3.5230   -1.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -1.7238    0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -3.9496    0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -0.1574    0.1984 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7221    1.0792    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -0.9995   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    1.9272   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140    0.1748   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -1.0198    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    3.2649   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -1.4864    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    3.1735    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    2.4679   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -2.3201   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    2.3253    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    1.6009   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    1.4802    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246    0.6859   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230    0.5308    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8766   -0.2337   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1570   -0.4191    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082    1.6390    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    0.8251    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327   -1.8636   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -0.4436   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    1.3948   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2491    2.1907   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957   -0.7478   -0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761    0.9140    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720    0.5459   -1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -0.5175    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144   -2.0056    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -1.0872    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    3.8172   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    3.8673    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -2.1064    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.6455    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.6649    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    4.1911    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    3.0302   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    1.4671   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -1.7192   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   -3.2022   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    1.7786    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239    3.3216    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    2.1358   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    0.6003   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681    2.4810    0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    0.9823    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -0.3059   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    1.1951   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128    1.5209    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    0.0013    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1041    0.3060   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863   -1.2177   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -4.3473   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9688   -0.9859    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8969   -0.9670   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5907    0.5475    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  2 57  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB02643

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IZWSFJTYBVKZNK-UHFFFAOYSA-O/SDF?record_type=3d

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)CCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1

> <INCHI_KEY>
IZWSFJTYBVKZNK-UHFFFAOYSA-O

> <FORMULA>
C17H38NO3S

> <MOLECULAR_WEIGHT>
336.554

> <EXACT_MASS>
336.257239777

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5839243250326263e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88533526832868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyldimethyl(3-sulfopropyl)azanium

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.011468371805078592

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8002655638916858

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
106.13499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$