
 CHEMBL228847

 48 49  0  0  0  0  0  0  0  0999 V2000
    1.2424   -0.1941   -1.8629 C   0  0  0  0  0
    1.0290    1.1706   -2.0740 C   0  0  0  0  0
   -0.2664    1.7041   -2.2217 C   0  0  0  0  0
   -1.3468    0.8043   -2.1308 C   0  0  0  0  0
   -1.1417   -0.5625   -1.8826 C   0  0  0  0  0
    0.1594   -1.0618   -1.7680 C   0  0  0  0  0
   -2.3224   -1.4665   -1.7891 C   0  0  0  0  0
   -3.3530   -1.2033   -2.3947 O   0  0  0  0  0
   -2.1606   -2.5773   -0.9935 N   0  0  0  0  0
   -3.2281   -3.5578   -0.7677 C   0  0  0  0  0
   -2.7490   -4.9518   -1.1914 C   0  0  0  0  0
   -2.3343   -5.0648   -2.6660 C   0  0  0  0  0
   -3.4512   -4.7491   -3.6585 C   0  0  0  0  0
   -4.5419   -5.6920   -3.4459 N   0  0  0  0  0
   -5.5983   -5.5657   -4.1539 C   0  0  0  0  0
   -5.9019   -4.6610   -5.1105 N   0  0  0  0  0
   -6.6178   -6.4345   -3.9987 N   0  0  0  0  0
   -3.6001   -3.6089    0.7195 C   0  0  0  0  0
   -4.5398   -4.2110    1.2186 O   0  0  0  0  0
   -2.6988   -2.9969    1.5268 O   0  0  0  0  0
   -0.4749    3.1543   -2.4548 C   0  0  0  0  0
   -1.5736    3.8371   -1.9008 C   0  0  0  0  0
   -1.7546    5.2068   -2.1131 C   0  0  0  0  0
   -0.8441    5.9343   -2.8722 C   0  0  0  0  0
    0.2509    5.2841   -3.4322 C   0  0  0  0  0
    0.4265    3.9107   -3.2304 C   0  0  0  0  0
   -3.1156    6.0044   -1.4240 Cl  0  0  0  0  0
    2.2567   -0.5769   -1.7760 H   0  0  0  0  0
    1.9008    1.8207   -2.1173 H   0  0  0  0  0
   -2.3685    1.1586   -2.2601 H   0  0  0  0  0
    0.3443   -2.1239   -1.6324 H   0  0  0  0  0
   -1.4243   -2.5704   -0.2975 H   0  0  0  0  0
   -4.1287   -3.2541   -1.3098 H   0  0  0  0  0
   -3.5297   -5.6910   -0.9719 H   0  0  0  0  0
   -1.8858   -5.2413   -0.5763 H   0  0  0  0  0
   -1.9791   -6.0882   -2.8417 H   0  0  0  0  0
   -1.4818   -4.4046   -2.8643 H   0  0  0  0  0
   -3.0551   -4.8527   -4.6752 H   0  0  0  0  0
   -3.7885   -3.7144   -3.5314 H   0  0  0  0  0
   -5.3055   -3.8420   -5.1103 H   0  0  0  0  0
   -6.8777   -4.3881   -5.0785 H   0  0  0  0  0
   -6.3259   -7.1981   -3.3944 H   0  0  0  0  0
   -6.9565   -6.7922   -4.8839 H   0  0  0  0  0
   -3.0617   -3.1602    2.4243 H   0  0  0  0  0
   -2.2952    3.3069   -1.2836 H   0  0  0  0  0
   -0.9823    6.9999   -3.0316 H   0  0  0  0  0
    0.9684    5.8416   -4.0294 H   0  0  0  0  0
    1.2837    3.4330   -3.7019 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  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 21  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL228847

>  <PubChem CID>
44426472

>  <Formula>
C19H21ClN4O3

>  <Molecular Weight>
388.852000

>  <IUPAC Name>
(2R)-2-[[3-(3-chlorophenyl)benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

>  <Isomeric SMILES>
C1=CC(=CC(=C1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)C2=CC(=CC=C2)Cl

>  <InChI Std. ID>
InChI=1S/C19H21ClN4O3/c20-15-7-2-5-13(11-15)12-4-1-6-14(10-12)17(25)24-16(18(26)27)8-3-9-23-19(21)22/h1-2,4-7,10-11,16H,3,8-9H2,(H,24,25)(H,26,27)(H4,21,22,23)/t16-/m1/s1

>  <InChI Key>
AIOHYTJWSYOEPD-MRXNPFEDSA-N

