
 CHEMBL164754

 84 86  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  41   1  43  -1
M  END

>  <Chemical Name>
CHEMBL164754

>  <PubChem CID>
10770256

>  <Formula>
C30H41N7O4S2

>  <Molecular Weight>
627.823000

>  <IUPAC Name>
1-benzhydryl-3-[4-[bis[3-(dimethylamino)propyl]sulfamoyl]-2-nitroanilino]thiourea

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)CCCN(CCCN(C)C)S(=O)(=O)C1=CC(=C(C=C1)NNC(=S)NC(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
CN(C)CCCN(CCCN(C)C)S(=O)(=O)C1=CC(=C(C=C1)NNC(=S)NC(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C30H41N7O4S2/c1-34(2)19-11-21-36(22-12-20-35(3)4)43(40,41)26-17-18-27(28(23-26)37(38)39)32-33-30(42)31-29(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-10,13-18,23,29,32H,11-12,19-22H2,1-4H3,(H2,31,33,42)

>  <InChI Key>
YYDFGSYKLRWOQV-UHFFFAOYSA-N

