
 CHEMBL3342676

 58 59  0  0  0  0  0  0  0  0999 V2000
   -2.2784   -1.3509    3.2480 C   0  0  0  0  0
   -3.1536   -0.3925    3.7439 C   0  0  0  0  0
   -2.7721    0.9517    3.7819 C   0  0  0  0  0
   -1.5113    1.3743    3.3157 C   0  0  0  0  0
   -0.6352    0.3799    2.8485 C   0  0  0  0  0
   -1.0190   -0.9649    2.8021 C   0  0  0  0  0
   -1.0811    2.8430    3.4422 C   0  0  0  0  0
    0.1382    3.3275    2.5943 C   0  0  0  0  0
    0.0627    3.0822    0.7707 S   0  0  0  0  0
    1.6515    3.8247    0.2756 C   0  0  0  0  0
    1.7845    5.2561    0.7690 C   0  0  0  0  0
    1.0194    6.1571    0.4426 O   0  0  0  0  0
    2.8150    5.4395    1.6690 N   0  0  0  0  0
    3.0853    6.7618    2.2387 C   0  0  0  0  0
    3.6781    6.6244    3.6438 C   0  0  0  0  0
    2.7030    5.9472    4.6163 C   0  0  0  0  0
    3.2750    5.8201    6.0277 C   0  0  0  0  0
    3.5023    7.1545    6.5660 N   0  0  0  0  0
    3.9464    7.2650    7.7582 C   0  0  0  0  0
    4.2460    6.3102    8.6661 N   0  0  0  0  0
    4.1948    8.4868    8.2713 N   0  0  0  0  0
    4.0741    7.4944    1.3310 C   0  0  0  0  0
    4.8019    6.9813    0.4924 O   0  0  0  0  0
    4.1378    8.8195    1.5727 O   0  0  0  0  0
   -2.2341    3.8571    3.4209 C   0  0  0  0  0
   -2.8657    4.2530    2.2333 C   0  0  0  0  0
   -3.9141    5.1763    2.2515 C   0  0  0  0  0
   -4.3708    5.6954    3.4594 C   0  0  0  0  0
   -3.7758    5.2952    4.6518 C   0  0  0  0  0
   -2.7124    4.3896    4.6337 C   0  0  0  0  0
   -2.5750   -2.3952    3.2134 H   0  0  0  0  0
   -4.1362   -0.6853    4.1048 H   0  0  0  0  0
   -3.4851    1.6659    4.1880 H   0  0  0  0  0
    0.3664    0.6253    2.5078 H   0  0  0  0  0
   -0.3283   -1.7111    2.4181 H   0  0  0  0  0
   -0.6880    2.8861    4.4715 H   0  0  0  0  0
    1.0389    2.8068    2.9402 H   0  0  0  0  0
    0.2892    4.3942    2.7915 H   0  0  0  0  0
    1.7198    3.8327   -0.8164 H   0  0  0  0  0
    2.4639    3.1974    0.6531 H   0  0  0  0  0
    3.6116    4.8185    1.5910 H   0  0  0  0  0
    2.1526    7.3373    2.2621 H   0  0  0  0  0
    3.9441    7.6199    4.0194 H   0  0  0  0  0
    4.6118    6.0480    3.6030 H   0  0  0  0  0
    2.4585    4.9409    4.2569 H   0  0  0  0  0
    1.7652    6.5158    4.6490 H   0  0  0  0  0
    4.2099    5.2475    5.9968 H   0  0  0  0  0
    2.5516    5.2738    6.6443 H   0  0  0  0  0
    3.8599    5.3989    8.4573 H   0  0  0  0  0
    4.0070    6.5958    9.6093 H   0  0  0  0  0
    4.1182    9.1868    7.5383 H   0  0  0  0  0
    5.1020    8.5406    8.7196 H   0  0  0  0  0
    4.7984    9.1542    0.9318 H   0  0  0  0  0
   -2.5606    3.8477    1.2735 H   0  0  0  0  0
   -4.3752    5.4845    1.3163 H   0  0  0  0  0
   -5.1923    6.4061    3.4693 H   0  0  0  0  0
   -4.1404    5.6869    5.5980 H   0  0  0  0  0
   -2.2702    4.0874    5.5803 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7 25  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342676

>  <PubChem CID>
91827355

>  <Formula>
C22H28N4O3S

>  <Molecular Weight>
428.551000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[[2-(2,2-diphenylethylsulfanyl)acetyl]amino]pentanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H28N4O3S/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1

>  <InChI Key>
OVJFQPIFXZBDKN-IBGZPJMESA-N

