Mrv1652309042000192D          

 24 25  0  0  1  0            999 V2000
    2.1343    0.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    0.0928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7530   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    0.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2750   -0.7148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7084    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    1.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -0.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -0.2268    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -0.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -1.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -0.2234    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356   -1.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536   -0.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8356    0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00916

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
FTDHDKPUHBLBTL-SHYZEUOFSA-N

> <FORMULA>
C9H15N3O10P2

> <MOLECULAR_WEIGHT>
387.177

> <EXACT_MASS>
387.023266739

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.767607896278484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-2.590131106588101

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2110547045641784

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7869997246775

> <JCHEM_PKA_STRONGEST_BASIC>
0.29647546987304596

> <JCHEM_POLAR_SURFACE_AREA>
201.43999999999997

> <JCHEM_REFRACTIVITY>
74.7799

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dCDP

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00916

> <GENERIC_NAME>
dCDP

> <SYNONYMS>
2'-deoxy-Cytidine 5'-pyrophosphate; 2'-deoxy-Cytidine pyrophosphate; 2'-Deoxycytidine 5'-diphosphate; 2'-Deoxycytidine diphosphate; 2'-Deoxycytidine-5'-diphosphate; 4-amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-D-erythro-pentofuranosyl]-2(1H)-pyrimidinone; 4-amino-1-[2-deoxy-5-O-[hydroxy(phosphonooxy)phosphinyl]-beta-delta-erythro-pentofuranosyl]-2(1H)-pyrimidinone; D-1beta-Ribofuranosylcytosine diphosphate; dCDP; delta-1beta-Ribofuranosylcytosine diphosphate; Deoxy-CDP; Deoxycytidine 5'-diphosphate; Deoxycytidine diphosphate

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