263
  -OEChem-02040815572D

 15 14  0     0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
13.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
butan-1-ol

> <PUBCHEM_IUPAC_NAME>
butan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butan-1-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

> <PUBCHEM_CACTVS_XLOGP>
0.9

> <PUBCHEM_EXACT_MASS>
74.073165

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
74.1216

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
74.073165

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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_SUBSTANCE_ID>
26710378

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
NBU

> <PUBCHEM_EXT_DATASOURCE_REGID>
50995.4

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1QMS
Head-To-Tail Dimer Of Calicheamicin Gamma-1-I Oligosaccharide Bound To Dna Duplex, Nmr, 9 Structures
Deoxyribonucleic Acid
Head-To-Tail Dimer Of Calicheamicin Gamma-1-I Oligosaccharide Bound To Dna Duplex, Nmr, 9 Structures Calicheamicin, Head-To-Tail Dimer, Dna, Minor Groove Binding, Antitumor Agent, Ligand-Dna Complex, Deoxyribonucleic Acid Mol_id: 1; Molecule: Dna (5'-D(GpCpApCpCpTpTpCpCpTpGpC)- 3'); Chain: A; Engineered: Yes; Mol_id: 2; Molecule: Dna (5'-D(GpCpApGpGpApApGpGpTpGpC)- 3'); Chain: B; Engineered: Yes; Other_details: Complexed With Calicheamicin Head-To-Tail Dim

> <PUBCHEM_SUBSTANCE_SYNONYM>
NBU

> <PUBCHEM_XREF_EXT_ID>
50995.4

> <PUBCHEM_NCBI_MMDB_ID>
50995

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=50995

> <PUBCHEM_CID_ASSOCIATIONS>
263  1

$$$$