9700
  -OEChem-04260609332D

 36 37  0     1  0  0  0  0  0999 V2000
    6.4021   -3.1217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -2.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -3.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -2.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -3.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    3.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2321   -1.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2321   -1.6082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9230   -0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -1.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065   -3.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -2.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.7407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -2.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -3.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    0.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -1.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -2.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -0.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
 16  5  1  1  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
 14 10  1  6  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 15 12  1  6  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 20  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
9700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAADBThgAYDAAPABxCIQgFWUICAAAAAAAAAAAEIAECBEAIAgQAOQAAPByIDAMDwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17H

> <PUBCHEM_CACTVS_XLOGP>
-1.961

> <PUBCHEM_CACTVS_EXACT_MASS>
322.057

> <PUBCHEM_OPENEYE_MF>
C10H15N2O8P

> <PUBCHEM_OPENEYE_MW>
322.209

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@@H](O2)COP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
145.63

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
322.057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
152914

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000365071

> <PUBCHEM_SUBSTANCE_SYNONYM>
2'-Deoxythymidine 5'-monophosphate
365-07-1
5'-TMP
5'-Thymidylic acid
5'-dTMP
5-Methyl-dUMP
Deoxy TMP
Deoxyribosylthymine monophosphate
Deoxythymidine 5'-monophosphate
Deoxythymidine 5'-phosphate
Deoxythymidine monophosphate
Deoxythymydilic acid
NSC 46713
THYMIDYLIC ACID
TMP (VAN)
TMP (nucleotide)
Thymidine 5'-monophosphate
Thymidine 5'-phosphate
Thymidine 5'-phosphoric acid
Thymidine mononucleotide
Thymidine monophosphate
Thymidine phosphate
Thymidine, mono(dihydrogen phosphate) (ester)
Thymidine-5'-monophosphoric acid
dTMP

> <PUBCHEM_GENERIC_REGISTRY_NAME>
365-07-1

> <PUBCHEM_XREF_EXT_ID>
000365071

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000365071

> <PUBCHEM_CID_ASSOCIATIONS>
9700  1

> <PUBCHEM_BONDANNOTATIONS>
14  10  6
10  18  8
10  21  8
11  18  8
11  19  8
15  12  6
19  20  8
20  21  8
16  5  5

$$$$