4485201
  -OEChem-05231320272D

 40 42  0     1  0  0  0  0  0999 V2000
    4.5981    3.3100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -0.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    0.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    0.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -0.3482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    0.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896    1.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963    1.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    0.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953    1.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 22  3  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4485201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAEAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgBYAAABrQiBngAyhJBjBACyByRiQACyDAAgIAQYuSA0TLkMpiKE8dqItCBmmBgI6h+QwOAOggAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-4-(4-bromophenyl)-3-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-4-(4-bromophenyl)-3-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

> <PUBCHEM_IUPAC_NAME>
6-amino-4-(4-bromophenyl)-3-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-4-(4-bromophenyl)-3-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-4-(4-bromophenyl)-3-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17BrN4O/c1-2-3-4-13-15-14(10-5-7-11(18)8-6-10)12(9-19)16(20)23-17(15)22-21-13/h5-8,14H,2-4,20H2,1H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MJSBMPSURKFNRM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
372.058573

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17BrN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
373.24708

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)Br

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.058573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  8
12  18  8
17  20  8
18  21  8
20  23  8
21  23  8
3  4  8
3  9  8
4  11  8
7  24  3
8  11  8
8  9  8

$$$$