65628
  -OEChem-06282408382D

 44 45  0     0  0  0  0  0  0999 V2000
    3.7320   -2.6276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -0.8597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.0676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086    1.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183    1.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   -0.2057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3336   -0.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424    2.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6456    3.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    2.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8086    0.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0360   -1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 44  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgIACAAACAvBl0Qz2LcMEgCoASbybACCgC0hEqAJ2CE4dJiIaLLA2dHUZAhsgALIyCeYEQIAAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[5-[bis(2-chloroethyl)amino]-1-methyl-benzimidazol-2-yl]butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-[bis(2-chloroethyl)amino]-1-methyl-2-benzimidazolyl]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-[bis(2-chloroethyl)amino]-1-methyl-benzimidazol-2-yl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[5-[bis(2-chloroethyl)amino]-1-methyl-benzimidazol-2-yl]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YTKUWDBFDASYHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
357.1010823

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21Cl2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
58.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.1010823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  13  8
12  13  8
12  16  8
15  16  8
5  8  8
5  9  8
7  10  8
7  9  8
8  10  8
8  15  8

$$$$
