
 CHEMBL272439

 50 52  0  0  0  0  0  0  0  0999 V2000
    6.4619   -3.6682   -5.1676 C   0  0  0  0  0
    6.9482   -3.5030   -3.8722 C   0  0  0  0  0
    6.1029   -3.0498   -2.8576 C   0  0  0  0  0
    4.7533   -2.7784   -3.1246 C   0  0  0  0  0
    4.2833   -2.9247   -4.4402 C   0  0  0  0  0
    5.1313   -3.3731   -5.4535 C   0  0  0  0  0
    3.8134   -2.2535   -2.0582 C   0  0  0  0  0
    4.0731   -2.7257   -0.6883 N   0  0  0  0  0
    3.9011   -4.1287   -0.3500 C   0  0  0  0  0
    4.2087   -4.7011    0.9059 C   0  0  0  0  0
    3.8789   -6.0523    1.1733 C   0  0  0  0  0
    3.2975   -6.8667    0.2079 C   0  0  0  0  0
    3.0485   -6.3386   -1.0439 C   0  0  0  0  0
    3.3379   -4.9981   -1.3161 C   0  0  0  0  0
    2.3670   -7.3343   -2.2709 Cl  0  0  0  0  0
    5.0436   -4.0777    1.9686 C   0  0  0  0  0
    5.3394   -4.6707    3.0001 O   0  0  0  0  0
    5.6003   -2.8546    1.7322 N   0  0  0  0  0
    4.7190   -1.7237    1.5308 C   0  0  0  0  0
    3.8470   -1.7404    0.2737 C   0  0  0  0  0
    3.0606   -0.8064    0.0730 O   0  0  0  0  0
    5.5440   -0.4175    1.5430 C   0  0  0  0  0
    6.5752   -0.3402    0.4087 C   0  0  0  0  0
    7.4190    0.9310    0.4953 C   0  0  0  0  0
    8.3701    0.9054   -0.6097 N   0  0  0  0  0
    9.4471    1.5859   -0.5247 C   0  0  0  0  0
    9.8916    2.3964    0.4597 N   0  0  0  0  0
   10.3469    1.5440   -1.5303 N   0  0  0  0  0
    7.1228   -4.0176   -5.9564 H   0  0  0  0  0
    7.9899   -3.7208   -3.6513 H   0  0  0  0  0
    6.5088   -2.9106   -1.8576 H   0  0  0  0  0
    3.2503   -2.6863   -4.6857 H   0  0  0  0  0
    4.7548   -3.4864   -6.4670 H   0  0  0  0  0
    2.7625   -2.4581   -2.3009 H   0  0  0  0  0
    3.9235   -1.1607   -2.0925 H   0  0  0  0  0
    4.1196   -6.4950    2.1403 H   0  0  0  0  0
    3.0742   -7.9056    0.4334 H   0  0  0  0  0
    3.0815   -4.6535   -2.3124 H   0  0  0  0  0
    6.2737   -2.6852    2.4709 H   0  0  0  0  0
    4.0240   -1.7098    2.3812 H   0  0  0  0  0
    6.0650   -0.3341    2.5057 H   0  0  0  0  0
    4.8730    0.4482    1.4756 H   0  0  0  0  0
    6.0714   -0.3711   -0.5646 H   0  0  0  0  0
    7.2418   -1.2106    0.4440 H   0  0  0  0  0
    7.9206    0.9586    1.4694 H   0  0  0  0  0
    6.7747    1.8132    0.4076 H   0  0  0  0  0
    9.1734    2.6956    1.1062 H   0  0  0  0  0
   10.4053    3.1912    0.0970 H   0  0  0  0  0
   10.0736    0.8301   -2.1998 H   0  0  0  0  0
   11.2876    1.3735   -1.1969 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 38  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL272439

>  <PubChem CID>
44457021

>  <Formula>
C20H22ClN5O2

>  <Molecular Weight>
399.879000

>  <IUPAC Name>
2-[3-(1-benzyl-8-chloro-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-3-yl)propyl]guanidine

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C3=C(C=CC(=C3)Cl)C(=O)NC(C2=O)CCCN=C(N)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C3=C(C=CC(=C3)Cl)C(=O)NC(C2=O)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C20H22ClN5O2/c21-14-8-9-15-17(11-14)26(12-13-5-2-1-3-6-13)19(28)16(25-18(15)27)7-4-10-24-20(22)23/h1-3,5-6,8-9,11,16H,4,7,10,12H2,(H,25,27)(H4,22,23,24)

>  <InChI Key>
CWVXKDNUHVPLLR-UHFFFAOYSA-N

