644796
  -OEChem-04262406152D

 38 39  0     0  0  0  0  0  0999 V2000
    3.4013    4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -0.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -0.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    0.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -5.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194   -5.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -5.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -4.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -4.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -5.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -5.6834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -3.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -3.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -1.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    1.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    2.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    3.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    5.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    5.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    4.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644796

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAIAAAADQDBmwYzGIQABACqAiLyKACSAAIggAAciCEgBJgIIKqAkRGAIABiiAAIiAcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-[5-(4-isopropylphenyl)tetrazol-2-yl]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-(4-propan-2-ylphenyl)-2-tetrazolyl]propanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate

> <PUBCHEM_IUPAC_NAME>
methyl 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-[5-(4-propan-2-ylphenyl)-1,2,3,4-tetrazol-2-yl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-p-cumenyltetrazol-2-yl)propionic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N4O2/c1-10(2)11-4-6-12(7-5-11)14-15-17-18(16-14)9-8-13(19)20-3/h4-7,10H,8-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JYCPLSWWICUBJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
274.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
274.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)C2=NN(N=N2)CCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)C2=NN(N=N2)CCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
69.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
13  14  8
13  15  8
3  4  8
3  6  8
4  17  8
5  17  8
5  6  8
8  11  8
8  12  8

$$$$