68582359
  -OEChem-04242417282D

 59 62  0     1  0  0  0  0  0999 V2000
    7.2641    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5321   -2.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 10  3  1  1  0  0  0
  3 16  1  0  0  0  0
  3 43  1  0  0  0  0
 11  4  1  1  0  0  0
  4 17  2  0  0  0  0
  5 16  2  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 17  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68582359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADCzBnwYz9vbIFACoAydydACCiCkjIqAJmKC+bJiMbqLE+fuUNChs1BPI6CewwAAOAEAAAAACAAAAgAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(1S,2R)-2-guanidinocyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)-2-quinazolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(1<I>S</I>,2<I>R</I>)-2-(diaminomethylideneamino)cyclohexyl]amino]-<I>N</I>-(4-methoxyphenyl)quinazoline-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(1S,2R)-2-[bis(azanyl)methylideneamino]cyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(1S,2R)-2-guanidinocyclohexyl]amino]-N-(4-methoxyphenyl)quinazoline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N7O2/c1-32-15-12-10-14(11-13-15)26-22(31)21-27-17-7-3-2-6-16(17)20(30-21)28-18-8-4-5-9-19(18)29-23(24)25/h2-3,6-7,10-13,18-19H,4-5,8-9H2,1H3,(H,26,31)(H4,24,25,29)(H,27,28,30)/t18-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DLHYTZXQQZWBAE-RBUKOAKNSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
433.22262313

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
433.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3C(=N2)NC4CCCCC4N=C(N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3C(=N2)N[C@H]4CCCC[C@H]4N=C(N)N

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.22262313

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
16  18  8
18  19  8
18  20  8
19  22  8
20  23  8
22  24  8
23  24  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
10  3  5
30  31  8
11  4  5
5  16  8
5  21  8
8  19  8
8  21  8

$$$$