28596146
  -OEChem-04242405392D

 60 63  0     1  0  0  0  0  0999 V2000
    3.7320    1.4879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0087    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2241    1.4533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.5121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1301    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340    1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177    4.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    3.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    1.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    2.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6104    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9880    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7239    4.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303    1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1299    3.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364    0.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    1.7142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 17  2  0  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 30  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 38  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 46  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
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 23 49  1  0  0  0  0
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 25 28  1  0  0  0  0
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 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28596146

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACxQAAAHgQQAAAADCzBmAYzBoPABACMAiFSUACCCAAgIAkIiIEOjMiNJiqE8RuEMCpswROKqEeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(1R)-1-phenylethyl]-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(1<I>R</I>)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5<I>H</I>-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-homoveratryl-6-[(1R)-1-phenylethyl]-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N4O3S/c1-16(18-7-5-4-6-8-18)27-14-19-22(25-15-27)28(24(32)26-23(19)29)12-11-17-9-10-20(30-2)21(13-17)31-3/h4-10,13,16,25H,11-12,14-15H2,1-3H3,(H,26,29,32)/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YNVRPQBSFZWGHF-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
452.18821194

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
452.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)N2CC3=C(NC2)N(C(=S)NC3=O)CCC4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1=CC=CC=C1)N2CC3=C(NC2)N(C(=S)NC3=O)CCC4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.18821194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  16  6
12  13  8
12  17  8
15  20  8
15  21  8
20  23  8
21  24  8
22  25  8
22  26  8
23  27  8
24  27  8
25  28  8
26  29  8
28  30  8
29  30  8
7  13  8
7  18  8
8  17  8
8  18  8

$$$$