68266165
  -OEChem-04262405322D

 46 48  0     0  0  0  0  0  0999 V2000
    5.1350    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   -2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   -4.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700   -1.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700   -4.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4810   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 21  2  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  2  0  0  0  0
  6 25  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  2  0  0  0  0
  8 27  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 27  2  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 24  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  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
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68266165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB+AAAHgAQAAAACAjBlgQ/0LfMGACoATV3dACCgCm3AqAJ2CG4ZNiIaPLA3fGUJQholwLIyacciICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[3-[carbamimidoyl(methyl)amino]-3-oxo-propyl]-4-pyridyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[3-[carbamimidoyl(methyl)amino]-3-oxopropyl]-4-pyridinyl]-3-pyrrolo[1,2-c]pyrimidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[3-[carbamimidoyl(methyl)amino]-3-oxopropyl]pyridin-4-yl]pyrrolo[1,2-c]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[3-[carbamimidoyl(methyl)amino]-3-oxopropyl]pyridin-4-yl]pyrrolo[1,2-c]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[3-[carbamimidoyl(methyl)amino]-3-oxidanylidene-propyl]pyridin-4-yl]pyrrolo[1,2-c]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[3-[amidino(methyl)amino]-3-keto-propyl]-4-pyridyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N7O2/c1-24(18(19)20)16(26)5-4-12-9-13(6-7-21-12)23-17(27)15-10-14-3-2-8-25(14)11-22-15/h2-3,6-11H,4-5H2,1H3,(H3,19,20)(H,21,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZYWDQQALNZGLMN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
365.16002287

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C(=O)CCC1=NC=CC(=C1)NC(=O)C2=CC3=CC=CN3C=N2)C(=N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C(=O)CCC1=NC=CC(=C1)NC(=O)C2=CC3=CC=CN3C=N2)C(=N)N

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.16002287

> <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>
12  14  8
13  18  8
13  19  8
14  15  8
15  22  8
17  18  8
19  24  8
20  24  8
22  25  8
3  13  8
3  20  8
3  23  8
6  12  8
6  25  8
7  17  8
7  23  8

$$$$