
 CHEMBL499301

 50 52  0  0  0  0  0  0  0  0999 V2000
    5.2073   -3.7537    3.1845 C   0  0  0  0  0
    3.8935   -3.8331    2.7298 C   0  0  0  0  0
    3.3428   -2.7833    1.9910 C   0  0  0  0  0
    4.0989   -1.6361    1.6982 C   0  0  0  0  0
    5.4274   -1.5806    2.1513 C   0  0  0  0  0
    5.9744   -2.6291    2.8938 C   0  0  0  0  0
    3.4723   -0.5015    0.8867 C   0  0  0  0  0
    3.6684    0.8570    1.5886 C   0  0  0  0  0
    2.8512    1.9600    0.9456 C   0  0  0  0  0
    1.6720    1.8119    0.6310 O   0  0  0  0  0
    3.5548    3.1473    0.7860 N   0  0  0  0  0
    3.0120    4.3814    0.5318 C   0  0  0  0  0
    3.7184    5.4298    0.3062 N   0  0  0  0  0
    5.1803    5.3999    0.2473 C   0  0  0  0  0
    5.6965    6.8010   -0.1276 C   0  0  0  0  0
    5.4188    7.8392    0.9087 C   0  0  0  0  0
    6.0948    8.9751    1.2972 C   0  0  0  0  0
    5.4275    9.6219    2.3071 N   0  0  0  0  0
    4.3461    8.9079    2.5218 C   0  0  0  0  0
    4.2864    7.8322    1.6876 N   0  0  0  0  0
    1.6661    4.5170    0.5346 N   0  0  0  0  0
    3.9417   -0.5313   -0.5670 C   0  0  0  0  0
    3.1985   -1.2653   -1.5081 C   0  0  0  0  0
    3.5931   -1.3253   -2.8458 C   0  0  0  0  0
    4.7385   -0.6550   -3.2647 C   0  0  0  0  0
    5.4953    0.0653   -2.3442 C   0  0  0  0  0
    5.1058    0.1202   -1.0036 C   0  0  0  0  0
    5.6356   -4.5710    3.7586 H   0  0  0  0  0
    3.2969   -4.7153    2.9477 H   0  0  0  0  0
    2.3155   -2.8710    1.6429 H   0  0  0  0  0
    6.0583   -0.7257    1.9264 H   0  0  0  0  0
    7.0030   -2.5699    3.2401 H   0  0  0  0  0
    2.3853   -0.6741    0.8719 H   0  0  0  0  0
    4.7229    1.1458    1.6420 H   0  0  0  0  0
    3.3191    0.7895    2.6283 H   0  0  0  0  0
    4.5542    3.1182    0.8990 H   0  0  0  0  0
    5.5128    4.6896   -0.5188 H   0  0  0  0  0
    5.5988    5.0975    1.2148 H   0  0  0  0  0
    5.2436    7.1197   -1.0748 H   0  0  0  0  0
    6.7797    6.7426   -0.2904 H   0  0  0  0  0
    7.0254    9.3639    0.9046 H   0  0  0  0  0
    3.5787    9.1193    3.2539 H   0  0  0  0  0
    3.5531    7.1328    1.6373 H   0  0  0  0  0
    1.1483    3.6546    0.3584 H   0  0  0  0  0
    1.3318    5.3130    0.0073 H   0  0  0  0  0
    2.3013   -1.8007   -1.2029 H   0  0  0  0  0
    3.0065   -1.8985   -3.5592 H   0  0  0  0  0
    5.0455   -0.7012   -4.3061 H   0  0  0  0  0
    6.3964    0.5781   -2.6702 H   0  0  0  0  0
    5.7371    0.6682   -0.3117 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7 22  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL499301

>  <PubChem CID>
25150700

>  <Formula>
C21H23N5O

>  <Molecular Weight>
361.449000

>  <IUPAC Name>
N-[N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3,3-diphenylpropanamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C(CC(=O)NC(=NCCC2=CN=CN2)N)C3=CC=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(CC(=O)NC(=NCCC2=CN=CN2)N)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H23N5O/c22-21(24-12-11-18-14-23-15-25-18)26-20(27)13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,14-15,19H,11-13H2,(H,23,25)(H3,22,24,26,27)

>  <InChI Key>
BCIVIRNJAROBHW-UHFFFAOYSA-N

