10597441
  -OEChem-05082404562D

 37 40  0     0  0  0  0  0  0999 V2000
    8.3145   -1.5216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0801   -0.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    0.4331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225    0.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036   -1.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -2.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736    0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028   -0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -2.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -2.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -0.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726   -3.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -3.0246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  2  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10597441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAGAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/gAAHgIQAAAADA7Bn4Q98PdMGACoA7Z3ZACCgC03EqAJ2CG4dNiIaPrA3fHUJYhogALIyecYicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-amino-2-(trichloromethyl)pyrimido[5,4-a]indolizin-10-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-amino-2-(trichloromethyl)-10-pyrimido[5,4-a]indolizinyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-amino-2-(trichloromethyl)pyrimido[5,4-a]indolizin-10-yl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
[4-amino-2-(trichloromethyl)pyrimido[5,4-a]indolizin-10-yl]-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-azanyl-2-(trichloromethyl)pyrimido[5,4-a]indolizin-10-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-amino-2-(trichloromethyl)pyrimid[5,4-a]indolizin-10-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H11Cl3N4O/c19-18(20,21)17-23-13-12(16(22)24-17)11-8-4-5-9-25(11)14(13)15(26)10-6-2-1-3-7-10/h1-9H,(H2,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
WHRAVAMNVYCHJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
403.999844

> <PUBCHEM_MOLECULAR_FORMULA>
C18H11Cl3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
405.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C(=NC(=N3)C(Cl)(Cl)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=C3C(=C4N2C=CC=C4)C(=NC(=N3)C(Cl)(Cl)Cl)N

> <PUBCHEM_CACTVS_TPSA>
73.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.999844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  12  8
10  13  8
11  12  8
14  17  8
15  18  8
17  18  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
5  11  8
5  15  8
5  9  8
6  12  8
6  19  8
7  13  8
7  19  8
9  10  8
9  14  8

$$$$