167893425
  -OEChem-06142410252D

 45 48  0     0  0  0  0  0  0999 V2000
    2.0000    3.2906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -0.8434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    4.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    5.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    4.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1612    3.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    4.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795    3.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7087    3.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0842    4.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    5.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 26  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  3  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167893425

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAGCAAAWAAAAAwAAAAAAAAAAABwAAAHgIYAAAADQqBkyAx0IbIAADqGCdydAiCBCMhB4AdiAEwZoiIIDLB29HEIAhglALIyCcciACAAABAAAQAABAAAIAACAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[4-chloro-3-(5-cyclopropyl-1-tetrazolyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[4-chloranyl-3-(5-cyclopropyl-1,2,3,4-tetrazol-1-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClN7O/c1-2-3-9-18(22-23-18)10-8-16(27)20-13-6-7-14(19)15(11-13)26-17(12-4-5-12)21-24-25-26/h1,6-7,11-12H,3-5,8-10H2,(H,20,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZOIXHZFIBUJDEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
383.1261359

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClN7O

> <PUBCHEM_MOLECULAR_WEIGHT>
383.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=C(C=C2)Cl)N3C(=NN=N3)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC(=C(C=C2)Cl)N3C(=NN=N3)C4CC4

> <PUBCHEM_CACTVS_TPSA>
97.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.1261359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
18  21  8
18  23  8
21  22  8
22  24  8
23  25  8
24  25  8
3  13  8
3  7  8
4  13  8
4  8  8
7  8  8

$$$$
