67596882
  -OEChem-05132416172D

 75 79  0     0  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
67596882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
799

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgAAAAAADQjhngYyyPMMFACoAyTyXASCgCAnAiAI2CG4bNgKZvLAtbmfMQhkxgHY6QeY2fOegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-benzhydryl-1-[2-[benzyloxycarbonyl(methyl)amino]ethyl]indole-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(diphenylmethyl)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-indolecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-benzhydryl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]indole-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-benzhydryl-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]indole-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-(diphenylmethyl)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]indole-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzhydryl-1-[2-[carbobenzoxy(methyl)amino]ethyl]indole-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H34N2O4/c1-3-40-34(38)33-32(31(27-17-9-5-10-18-27)28-19-11-6-12-20-28)29-21-13-14-22-30(29)37(33)24-23-36(2)35(39)41-25-26-15-7-4-8-16-26/h4-22,31H,3,23-25H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KZJLOXCHRHSJQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
546.25185757

> <PUBCHEM_MOLECULAR_FORMULA>
C35H34N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
546.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C2=CC=CC=C2N1CCN(C)C(=O)OCC3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C2=CC=CC=C2N1CCN(C)C(=O)OCC3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
60.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.25185757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  8
13  21  8
13  23  8
14  22  8
14  24  8
16  19  8
17  20  8
19  20  8
21  25  8
22  26  8
23  27  8
24  28  8
25  30  8
26  31  8
27  30  8
28  31  8
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
40  41  8
5  10  8
5  11  8
7  10  8
7  9  8
9  11  8
9  16  8

$$$$