44142065
  -OEChem-05102418162D

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    7.2454   -1.6878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727   -0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633   -1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433   -2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5434   -2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1217   -3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -0.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915    0.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4551   -1.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732   -3.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    3.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159   -3.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803   -3.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275   -3.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  2  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
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 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
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 16 19  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACx/AAAHgQQAAAADAzF3ga39/bIFAikAyZjZACDiKkxKrBJ2Lg+bJiMLqLk+duENChswBPo6CeQwPAOiAADAAACAAAQAAYAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(3-methoxyphenyl)-N-[(4-methyl-2-thienyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(3-methoxyphenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(3-methoxyphenyl)-<I>N</I>-[(4-methylthiophen-2-yl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
6-(3-methoxyphenyl)-N-[(4-methylthiophen-2-yl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(3-methoxyphenyl)-N-[(4-methylthiophen-2-yl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-(3-methoxyphenyl)quinazolin-4-yl]-[(4-methyl-2-thienyl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3OS/c1-14-8-18(26-12-14)11-22-21-19-10-16(6-7-20(19)23-13-24-21)15-4-3-5-17(9-15)25-2/h3-10,12-13H,11H2,1-2H3,(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IGSDWZIZPDDIGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
361.12488341

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=C1)CNC2=NC=NC3=C2C=C(C=C3)C4=CC(=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.12488341

> <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>
1  15  8
1  22  8
10  14  8
12  17  8
12  18  8
13  14  8
15  16  8
16  19  8
17  20  8
18  23  8
19  22  8
20  24  8
23  24  8
4  21  8
4  8  8
5  10  8
5  21  8
6  10  8
6  8  8
6  9  8
7  13  8
7  9  8

$$$$