3032771
  -OEChem-01132015393D

 54 55  0     0  0  0  0  0  0999 V2000
    0.5430   -0.3086    0.6393 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    0.5188   -0.0594 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    0.0506   -0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    2.7015    3.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -1.1599   -1.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263    0.5960   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.0727    0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470   -0.3400    1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    2.5581    0.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016    0.1649    0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    1.0556   -1.8334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    1.1074    2.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    2.2219   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    3.0459    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    0.9693   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.5582   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    2.0181    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.8144   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    3.3754   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    1.0899    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    2.4369    2.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.9531   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -1.4719   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    0.2039   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -2.8982    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1137   -0.8035   -1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -3.7870   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276   -3.3495    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009   -5.1267    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -4.6893    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -5.5779    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    3.3717    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    3.9600    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.5058   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    1.0860   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.8807   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675    0.5187   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    3.2279   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    4.2966   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    3.5524   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    2.1125    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    2.6471   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.4218    2.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    1.3672    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984   -1.7657   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -0.9338   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -0.4914   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -3.4517   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -2.7019    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -5.8185    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -5.0429    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -6.6214    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    0.7747   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    2.5649    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11748

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BTNNPSLJPBRMLZ-LGMDPLHJSA-N/SDF?record_type=3d

> <SMILES>
C\C(N(CC1=CN=C(C)N=C1N)C=O)=C(/CCOP(O)(O)=O)SC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-

> <INCHI_KEY>
BTNNPSLJPBRMLZ-LGMDPLHJSA-N

> <FORMULA>
C19H23N4O6PS

> <MOLECULAR_WEIGHT>
466.45

> <EXACT_MASS>
466.107592649

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.144155342858105

> <JCHEM_AVERAGE_POLARIZABILITY>
43.1374523465274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3Z)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-[(Z)-benzoylsulfanyl]pent-3-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-2.2373177571263074

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.598516103634397

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7088143687637284

> <JCHEM_PKA_STRONGEST_BASIC>
7.366359167662342

> <JCHEM_POLAR_SURFACE_AREA>
155.94000000000003

> <JCHEM_REFRACTIVITY>
121.53940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

$$$$