
 CHEMBL2208301

 76 79  0  0  0  0  0  0  0  0999 V2000
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    3.1504   -0.3845   -2.1669 O   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2208301

>  <PubChem CID>
71463272

>  <Formula>
C30H35N7O3S

>  <Molecular Weight>
573.716000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-(3-phenothiazin-10-ylpropanoylamino)pentanamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)CCN2C3=CC=CC=C3SC4=CC=CC=C42

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCN2C3=CC=CC=C3SC4=CC=CC=C42

>  <InChI Std. ID>
InChI=1S/C30H35N7O3S/c31-28(39)22(19-20-9-2-1-3-10-20)36-29(40)21(11-8-17-34-30(32)33)35-27(38)16-18-37-23-12-4-6-14-25(23)41-26-15-7-5-13-24(26)37/h1-7,9-10,12-15,21-22H,8,11,16-19H2,(H2,31,39)(H,35,38)(H,36,40)(H4,32,33,34)/t21-,22-/m0/s1

>  <InChI Key>
LWUANFDWSQXMON-VXKWHMMOSA-N

