24793603
  -OEChem-05092407272D

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    9.2157   -3.2038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5443   -2.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157   -1.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8514    2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667   -1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1836    3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712   -0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8893   -1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6803    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4028    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1044    2.0492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7221    2.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24793603

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABGAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgB/AAAHAYQAAAADCrFXySz0bfMEAikAyZiZACC8K1hH7kJ2vQ4dpiIaKLhm5GUIAhokALIyCcQgMAOQABAAAIAACSAAIAABAAASAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[5,6-dichloro-1-(p-tolylmethyl)benzimidazol-2-yl]ethyl]-4-(p-tolyl)thiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[5,6-dichloro-1-[(4-methylphenyl)methyl]-2-benzimidazolyl]ethyl]-4-(4-methylphenyl)-2-thiazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[1-[5,6-dichloro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[5,6-bis(chloranyl)-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5,6-dichloro-1-(4-methylbenzyl)benzimidazol-2-yl]ethyl-[4-(p-tolyl)thiazol-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24Cl2N4S/c1-16-4-8-19(9-5-16)14-33-25-13-22(29)21(28)12-23(25)31-26(33)18(3)30-27-32-24(15-34-27)20-10-6-17(2)7-11-20/h4-13,15,18H,14H2,1-3H3,(H,30,32)

> <PUBCHEM_IUPAC_INCHIKEY>
IVLYTCLGHVRWSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
506.1098733

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24Cl2N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
507.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=CC(=C(C=C3N=C2C(C)NC4=NC(=CS4)C5=CC=C(C=C5)C)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C3=CC(=C(C=C3N=C2C(C)NC4=NC(=CS4)C5=CC=C(C=C5)C)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.1098733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  12  8
10  15  8
12  16  8
13  18  8
13  19  8
15  17  8
16  20  8
17  20  8
18  22  8
19  23  8
22  24  8
23  24  8
25  26  8
27  29  8
27  30  8
29  32  8
3  21  8
3  26  8
30  33  8
31  32  8
31  33  8
4  10  8
4  8  8
5  12  8
5  8  8
7  21  8
7  25  8
9  14  3

$$$$