# compounds

definition_checksum: 994227b3b0dceb5fb365a57cdb9c578d
format: sdf
definition:
  Mrv0541 02231216282D          

 12 11  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02807

> <SMILES>
OC[C@H](O)[C@@H](O)C[C@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=YGMNHEPVTNXLLS-YUPRTTJUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.488713810883972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
180.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S)-2,4,5,6-tetrahydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.719449629666667

> <ALOGPS_LOGS>
0.15

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.269276438065713

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5711021403725485

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9720910002599323

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
37.1739

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-2-keto-3-deoxygluconate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02807

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-2-Keto-3-Deoxygalactonate

$$$$


definition_checksum: 667c00ef692a113f37a3424f83e77b13
format: sdf
definition:
  Mrv0541 02231216282D          

 27 26  0  0  1  0            999 V2000
   -1.8118    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.4914   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.6336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.4934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02808

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(=C\CO[P@@](=O)(O)OP(O)(O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/b13-8+,14-10-

> <INCHI_KEY>
InChIKey=PXLMLAFPAPGGKK-GVCYOOEQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80239127906488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
436.102760793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H25F3O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[(2Z,6E)-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.981160153000001

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
436.2975

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1843201209763374

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672038558888294

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
97.663

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2Z,6E)-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trien-1-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02808

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trifluorofurnesyl Diphosphate

$$$$


definition_checksum: 3b49584596ac2a26dea4f25a9a61d4d3
format: sdf
definition:
  Mrv0541 02231216282D          

 31 32  0  0  1  0            999 V2000
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 16 30  2  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  3   9   1  25  -1  28  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02809

> <SMILES>
COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OCCC[C@@H](CCC([O-])=O)C([O-])=O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1

> <INCHI_KEY>
InChIKey=SZAVCZNFKJSWRN-LBPRGKRZSA-M

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.66174275441592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
495.087922167

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C20H24BrN4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-diamino-5-[(4-bromo-3-{[(4S)-4,6-dicarboxylatohexyl]oxy}-5-methoxyphenyl)methyl]pyrimidin-1-ium

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.823409144535605

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MASS>
496.332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.008249997767159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0480298453442893

> <JCHEM_PKA_STRONGEST_BASIC>
7.156302996189978

> <JCHEM_POLAR_SURFACE_AREA>
177.79

> <JCHEM_REFRACTIVITY>
140.08589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diamino-5-[(4-bromo-3-{[(4S)-4,6-dicarboxylatohexyl]oxy}-5-methoxyphenyl)methyl]pyrimidin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02809

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Brodimoprim-4,6-Dicarboxylate

$$$$


definition_checksum: f01b65d7851e31b684bf65b897f0d530
format: sdf
definition:
  Mrv0541 02231216282D          

 13 12  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02810

> <SMILES>
NC(=O)CN(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
InChIKey=QZTKDVCDBIDYMD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.645038752848453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
190.05897144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(carbamoylmethyl)(carboxymethyl)amino]acetic acid

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-3.8947407561379506

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
190.154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.057003491965791

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3085660821549125

> <JCHEM_PKA_STRONGEST_BASIC>
5.959106268002736

> <JCHEM_POLAR_SURFACE_AREA>
120.93

> <JCHEM_REFRACTIVITY>
40.0641

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(carbamoylmethyl)(carboxymethyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Acetamido)Iminodiacetic Acid

$$$$


definition_checksum: 8cd7428ff4a5effcf929a716760d30a7
format: sdf
definition:
  Mrv0541 02231216282D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02811

> <SMILES>
CCOP(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O3P/c1-3-6-8(5)7-4-2/h8H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=MJUJXFBTEFXVKU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.103227789733541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
138.04458073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11O3P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl phosphonate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.6910000000000002

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MASS>
138.1021

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.756066190057169

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
31.033900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylphosphono group

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02811

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diethylphosphono Group

$$$$


definition_checksum: 54990ff3352e4dcea1837224ba3cbc00
format: sdf
definition:
  Mrv0541 02231216282D          

 31 33  0  0  1  0            999 V2000
   -3.8649   -1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -2.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -1.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4435    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3874   -2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -2.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -2.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -3.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8474   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073   -3.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430   -2.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -3.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -4.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -3.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -4.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -5.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -6.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -5.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -5.1571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -6.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -7.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -7.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -7.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02812

> <SMILES>
CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)C1=NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15-/m0/s1

> <INCHI_KEY>
InChIKey=VXDAVYUFYPFGDX-CFVMTHIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65262510724052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
446.17362404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-1.1290714353554134

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
446.523

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.736576487497896

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.3709257766989

> <JCHEM_PKA_STRONGEST_BASIC>
11.71789428118353

> <JCHEM_POLAR_SURFACE_AREA>
161.5

> <JCHEM_REFRACTIVITY>
124.03630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-1-acetyl-N-[(2R)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02812

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,4r)-1-Acetyl-N-[(1s)-4-[(Aminoiminomethyl)Amino]-1-(2-Benzothiazolylcarbonyl)Butyl]-4-Hydroxy-2-Pyrrolidinecarboxamide

$$$$


definition_checksum: b30ba37f233c2bfc2711b48035736c41
format: sdf
definition:
  Mrv0541 02231216282D          

 15 15  0  0  1  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02813

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1

> <INCHI_KEY>
InChIKey=NELQYZRSPDCGRQ-DBRKOABJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.287984233834866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
219.074287153

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-3.033308379666667

> <ALOGPS_LOGS>
0.03

> <JCHEM_MASS>
219.1919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.866534432715504

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.598223801229564

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2594417022038877

> <JCHEM_POLAR_SURFACE_AREA>
116.09

> <JCHEM_REFRACTIVITY>
45.880100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02813

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Acetamido-2-Deoxy-D-Glucono-1,5-Lactone

$$$$


definition_checksum: 661315ba497327b480684572eeb5ec8b
format: sdf
definition:
  Mrv0541 02231216282D          

 26 27  0  0  1  0            999 V2000
   -6.6835    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    2.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714    4.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    3.8961    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4785    4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    5.2237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    5.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    5.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    4.8881    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.2726    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    4.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    4.8881    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.8285    5.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    4.1737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7015    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    4.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    2.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 19 22  2  0  0  0  0
 11 23  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  CHG  2   8   1  21  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02814

> <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=C(N)C=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O7P2S/c1-9-5-12(14)11(6-15-9)7-16-8-26-13(10(16)2)3-4-22-25(20,21)23-24(17,18)19/h5-6,8H,3-4,7H2,1-2H3,(H4-,14,15,17,18,19,20,21)

> <INCHI_KEY>
InChIKey=NWZZJKMZTWGIFE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48352130400651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
423.041893691

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N3O7P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-5.674312049237742

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
423.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.199772798619916

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7783319138661255

> <JCHEM_PKA_STRONGEST_BASIC>
9.073509318950416

> <JCHEM_POLAR_SURFACE_AREA>
158.91000000000003

> <JCHEM_REFRACTIVITY>
94.8562

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[hydrogen phosphonatooxy(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02814

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-Deazo-Thiamin Diphosphate

$$$$


definition_checksum: 69e9e2de660d9876f41b39f86766223c
format: sdf
definition:
  Mrv0541 02231216282D          

  9 10  0  0  0  0            999 V2000
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02815

> <SMILES>
C1C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2

> <INCHI_KEY>
InChIKey=YBYIRNPNPLQARY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.3810167737891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
116.062600256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-indene

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.7017097003333337

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
116.1598

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.11316497402911

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.0558

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02815

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indene

$$$$


definition_checksum: 577710fccf5f8f198d985ab5f77ed832
format: sdf
definition:
  Mrv0541 02231216292D          

 18 19  0  0  1  0            999 V2000
    0.3053   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -1.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -2.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -1.7860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -3.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0144   -3.0908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -3.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -4.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360   -4.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -3.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -3.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -3.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -4.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -4.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -5.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  7  4  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02816

> <SMILES>
CN1C=C(N=N1)[C@@H]1SC=C(NC=C1C=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=BCPHJDLBOJMWOD-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38801619308532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
266.047360896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N4O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.797800233333333

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
266.276

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.686059480057516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.883742881123204

> <JCHEM_PKA_STRONGEST_BASIC>
0.15637687805005773

> <JCHEM_POLAR_SURFACE_AREA>
97.11000000000001

> <JCHEM_REFRACTIVITY>
77.73659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-6-formyl-7-(1-methyl-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02816

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(1-Methyl-1,2,3-Triazol-4-Yl)-6-Formyl-2,7-Dihydro-[1,4]Thiazepine-3-Carboxylic Acid, Brl42715, C6-(N1-Methyl-1,2,3-Triazolylmethylene)Penem

$$$$


name: CAH
definition_checksum: 5d25766dd9d1e705a5c947ec33aa0ada
format: sdf
definition:
CAH
  Mrv0541 02231216292D          

 14 15  0  0  0  0            999 V2000
   -0.3250   -0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1005   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -1.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    0.0910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7005   -0.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4886   -0.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055   -0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    1.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    0.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    0.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02817

> <SMILES>
[H][C@@]1(O)C[C@@]2(C)C(=O)C[C@]1([H])C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1

> <INCHI_KEY>
InChIKey=DJQYBVLXBVJHMU-PJKMHFRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.619657834052234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
168.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.2442207930000007

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MASS>
168.2328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.285185518195565

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.880177626673294

> <JCHEM_PKA_STRONGEST_BASIC>
-2.850777884154712

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.08449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-exo-hydroxycamphor

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02817

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Exo-Hydroxycamphor

$$$$


definition_checksum: 4e4de17fc9a69ea54b4308831d8740f1
format: sdf
definition:
  Mrv0541 02231216292D          

 15 15  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02818

> <SMILES>
N[C@@H](CN1C=C(I)C(=O)NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=AXXYLTBQIQBTES-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.053763428642185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
324.955949179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8IN3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(5-iodo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.01572104494783

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MASS>
325.0606

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.950869298561081

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9890144680287452

> <JCHEM_PKA_STRONGEST_BASIC>
8.64162903249472

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
57.9947

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodo-willardiine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02818

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Iodo-Willardiine

$$$$


definition_checksum: 01a93aac8edd2b3775a9edd3bbe57efb
format: sdf
definition:
  Mrv0541 02231216292D          

 23 25  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -3.4463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -3.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5683    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 11  6  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02819

> <SMILES>
CC1=CC=C2N(C=NC2=C1)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12+,13+/m0/s1

> <INCHI_KEY>
InChIKey=HGUDFQQPANTQEU-WUHRBBMRSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76484063800561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
344.07733742

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N2O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methyl-1H-1,3-benzodiazol-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-1.9427658907052938

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
344.257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.3799807244083215

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2246932198544687

> <JCHEM_PKA_STRONGEST_BASIC>
5.661751763645788

> <JCHEM_POLAR_SURFACE_AREA>
134.27

> <JCHEM_REFRACTIVITY>
77.4789

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(5-methyl-1,3-benzodiazol-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02819

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mono-[3,4-Dihydroxy-5-(5-Methyl-Benzoimidazol-1-Yl)-Tetrahydor-Furan-2-Ylmethyl] Ester

$$$$


definition_checksum: 489e47716fd82345b9b197498efa41b6
format: sdf
definition:
  Mrv0541 02231216292D          

 70 78  0  0  1  0            999 V2000
   -1.0536   12.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674   11.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   11.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   11.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   10.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    9.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   11.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4747   12.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   12.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   13.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   14.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   13.9819    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   14.8218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   14.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   14.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   13.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   12.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519   15.4893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3164   16.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   16.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   16.9104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130   16.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   17.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973   18.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   18.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   18.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   17.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   15.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080   14.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285   14.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134   15.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7778   15.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   16.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    8.8993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4153    8.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    7.6799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0348    7.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    6.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    5.6691    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3508    5.1170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1246    6.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    7.5936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8198    6.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    8.3473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5498    8.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 20 15  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 36  6  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 41 42  1  1  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  6  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  1  0  0  0
 52 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 57 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 60 65  1  0  0  0  0
 65 66  1  0  0  0  0
 38 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 36 69  1  0  0  0  0
 69 70  1  1  0  0  0
M  CHG  4  42  -1  46  -1  54  -1  56  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02820

> <SMILES>
NC(=O)C1=CN(C=C[C@H]1N1C=C2C(=N1)N=CN([C@@H](C(=O)N1CCCCCC1)C1=CC=CC=C1)C2=S)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@]([O-])(=O)OC[C@@H]2O[C@H]([C@H]([O-])[C@H]2[O-])N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31-,32-,38-,39-/m1/s1

> <INCHI_KEY>
InChIKey=XHBACRZQFHLVAV-LYPPOYJRSA-L

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
95.69969935902904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
1026.224502512

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_FORMULA>
C40H44N12O15P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-5-({[(S)-{[(S)-([(2S,3R,4R,5R)-5-[(4R)-4-{5-[(1R)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}-3-carbamoyl-1,4-dihydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}methyl)oxolane-3,4-bis(olate)

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
-3.8177203197498013

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
1026.861

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7855441775406535

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.034769630167342

> <JCHEM_PKA_STRONGEST_BASIC>
4.9966936273268

> <JCHEM_POLAR_SURFACE_AREA>
382.66999999999996

> <JCHEM_REFRACTIVITY>
278.7621

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-({[(S)-[(S)-([(2S,3R,4R,5R)-5-[(4R)-4-{5-[(1R)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-2-yl}-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxyphosphinato]oxy}methyl)oxolane-3,4-bis(olate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02820

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct

$$$$


definition_checksum: fab6eddaec6c0120352d4453b11ebf1b
format: sdf
definition:
  Mrv0541 02231216292D          

  9  8  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02821

> <SMILES>
NOCC[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=FQPGMQABJNQLLF-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.81043649362596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
134.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-(aminooxy)butanoic acid

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-3.6742692699487223

> <ALOGPS_LOGS>
0.36

> <JCHEM_MASS>
134.1338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.235577728929878

> <JCHEM_PKA_STRONGEST_BASIC>
9.456516363364843

> <JCHEM_POLAR_SURFACE_AREA>
98.57

> <JCHEM_REFRACTIVITY>
30.976100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canaline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02821

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Canaline

$$$$


definition_checksum: 98f257834cf9ed06740969596dd5a72f
format: sdf
definition:
  Mrv0541 02231216292D          

  9  9  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02822

> <SMILES>
OCC1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2

> <INCHI_KEY>
InChIKey=VEDDBHYQWFOITD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.349257431283263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
185.968027493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7BrO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-bromophenyl)methanol

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.9746486739999995

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
187.034

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.975240496593361

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8096298067900634

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.496700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
para-bromobenzyl alcohol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02822

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Para-Bromobenzyl Alcohol

$$$$


definition_checksum: 28b22df64db2a09d65e6c271f59c6525
format: sdf
definition:
  Mrv0541 02231216292D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02823

> <SMILES>
OC(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)

> <INCHI_KEY>
InChIKey=XUYJLQHKOGNDPB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
9.629351340776928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
139.987459782

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phosphonoacetic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-1.6011253753333332

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MASS>
140.0319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.175716720456989

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6377235892899562

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
23.634

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphonoacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02823

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphonoacetic Acid

$$$$


definition_checksum: 59c99dec8cbd5a88f8de61b04b684b33
format: sdf
definition:
  Mrv0541 02231216292D          

 20 20  0  0  0  0            999 V2000
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02824

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNCC(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)

> <INCHI_KEY>
InChIKey=FEVQWBMNLWUBTF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.094629628287635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
306.061687356

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N2O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]acetic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-4.857965140358609

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
306.2091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9501659608453386

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9860406084649154

> <JCHEM_PKA_STRONGEST_BASIC>
9.78698296091607

> <JCHEM_POLAR_SURFACE_AREA>
149.21

> <JCHEM_REFRACTIVITY>
67.4949

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02824

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Pyridoxyl-Glycine-5-Monophosphate

$$$$


definition_checksum: ffb1eb3496bf1ffe8d65b5c9b748e694
format: sdf
definition:
  Mrv0541 02231216292D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  2  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02825

> <SMILES>
CP([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/p-1

> <INCHI_KEY>
InChIKey=BCDIWLCKOCHCIH-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
5.835462001380083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
78.994890884

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
CH4O2P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylphosphinate

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-1.1868999999999998

> <ALOGPS_LOGS>
0.61

> <JCHEM_MASS>
79.015

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3132801948218016

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
14.8315

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphosphinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02825

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylphosphonic Acid Ester Group

$$$$


definition_checksum: f49b4d03d1da6a19900164cadc1bc6bd
format: sdf
definition:
  Mrv0541 02231216292D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02826

> <SMILES>
CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
InChIKey=DIOQZVSQGTUSAI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.60512602622726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
142.172150704

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decane

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
4.909412552666667

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
142.2817

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
47.8122

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02826

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Decane

$$$$


name: DBD
definition_checksum: 15d55b1c7aad884b9ee7861e4b8c45e1
format: sdf
definition:
DBD
  Mrv0541 02231216292D          

 32 35  0  0  0  0            999 V2000
    0.0393    0.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -0.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0226   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -1.1116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -0.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    1.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -1.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967   -2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -2.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -3.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990   -2.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -0.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    1.4523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    0.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119    1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    2.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    2.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  1  0  0  0
  2 32  1  6  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02827

> <SMILES>
[H][C@@]1(COC2=NS(=O)(=O)C3=C2C=CC=C3)OCCC2=C1SC(NC(=O)C(O)=O)=C2C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=MDYIGSPVMWSFEZ-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09342633490638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
466.014071436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14N2O9S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
2.2900596576666663

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
466.442

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.741428312972469

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.884402601548559

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3321176810663914

> <JCHEM_POLAR_SURFACE_AREA>
168.66

> <JCHEM_REFRACTIVITY>
106.067

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02827

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(1,1-Dioxo-1h-Benzo[D]Isothiazol-3-Yloxymethyl)-2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid

$$$$


definition_checksum: 13a4c0c03bdfa62a0ad6edb7fc721224
format: sdf
definition:
  Mrv0541 02231216292D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02828

> <SMILES>
OC(=O)CCC(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)

> <INCHI_KEY>
InChIKey=MBVLGMJBSFUHKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.383356705620457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
134.037922295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7FO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-4-oxopentanoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.004986283333333327

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
134.1057

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.57090655392861

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.082532734024602

> <JCHEM_PKA_STRONGEST_BASIC>
-7.99770404823674

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.098199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluorolevulinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02828

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Fluorolevulinic Acid

$$$$


definition_checksum: 9436eda490bad7f65ada3db823524f12
format: sdf
definition:
  Mrv0541 02231216292D          

 18 18  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02829

> <SMILES>
CC(=O)NC1=CC=C(C=C1NC(=O)C[NH3+])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1

> <INCHI_KEY>
InChIKey=FJGXEWVOOHZQDN-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.094373226350843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
252.098430951

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C11H14N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5-carboxy-2-acetamidophenyl)carbamoyl]methanaminium

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.0798371988240856

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
252.2466

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.359631122656872

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023159371122336

> <JCHEM_PKA_STRONGEST_BASIC>
7.978160144106748

> <JCHEM_POLAR_SURFACE_AREA>
123.14000000000001

> <JCHEM_REFRACTIVITY>
77.69269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5-carboxy-2-acetamidophenyl)carbamoyl]methanaminium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02829

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid

$$$$


name: FR9
definition_checksum: c7858dee73451aa6723e0d6c9ba59141
format: sdf
definition:
FR9
  Mrv0541 02231216292D          

 34 37  0  0  0  0            999 V2000
   -3.3456    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    0.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    1.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7181    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5250    1.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631    2.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6510    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -1.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -1.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -1.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -0.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02830

> <SMILES>
[H][C@](CO)(CCN1C=CC2=C1C=C(NC(=O)NCC1=CC=CC=C1)C=C2)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1

> <INCHI_KEY>
InChIKey=KCCUBLLGAMGDJL-HXUWFJFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.880554428317794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
446.206638728

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-4-{6-[(benzylcarbamoyl)amino]-1H-indol-1-yl}-1-hydroxybutan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.721040223666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
446.5016

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.964426914773167

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.079049524767498

> <JCHEM_PKA_STRONGEST_BASIC>
3.5297658807755097

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
126.56500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R)-4-{6-[(benzylcarbamoyl)amino]indol-1-yl}-1-hydroxybutan-2-yl]imidazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR236913

$$$$


definition_checksum: 63da55d54241591f2f32cbb9c845ecb6
format: sdf
definition:
  Mrv0541 02231216292D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02831

> <SMILES>
OP(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1

> <INCHI_KEY>
InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.5259370900810625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
96.969070064

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
H2O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydrogen phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MASS>
96.9872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
13.5302

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dihydrogenphosphate ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02831

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydrogenphosphate Ion

$$$$


definition_checksum: 42d1250207c217550d7b9860235c7ce2
format: sdf
definition:
  Mrv0541 02231216292D          

 63 70  0  0  1  0            999 V2000
    1.5167    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8109    0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    1.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    1.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    4.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    4.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    2.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7659    3.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149    2.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205    3.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    4.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8159    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0531    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8812   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -0.0457    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.3499    0.0000    0.0000 Fe  0  0  1  0  0  0  0  0  0  0  0  0
    4.3042    1.4746    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.8245    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113   -1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -4.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3732   -2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328   -2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976   -2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  2  0  0  0  0
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 42 43  1  0  0  0  0
 43  7  1  6  0  0  0
 43 44  1  0  0  0  0
 44 39  1  1  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
 45 22  1  6  0  0  0
 44 46  1  0  0  0  0
 24 46  1  0  0  0  0
 36 46  1  0  0  0  0
 42 47  2  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 40 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 53 58  2  0  0  0  0
 38 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02832

> <SMILES>
C[C@@]1(CC(O)=O)C2=CC3=C(CC(O)=O)C(CCC(O)=O)=C4C=C5N6C(=CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C8=CC(N2[Fe@]6(N34)N78)=C1CCC(O)=O)C(CC(O)=O)=C5CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H42N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4/b25-13-,27-14-,31-15-,32-16-;/t41-,42-;/m0./s1

> <INCHI_KEY>
InChIKey=PGYXHNRRBJLFEV-NBUGCWMUSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
91.54655827346456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
914.194523449

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H42FeN4O16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,5S,10S)-9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3,6,8,11,13,15,17,19,21(24)-nonaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
-0.6053999999999996

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
914.645

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.0200385143167123

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6498602955354893

> <JCHEM_POLAR_SURFACE_AREA>
313.05

> <JCHEM_REFRACTIVITY>
218.9521000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
siroheme

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02832

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Siroheme

$$$$


name: CK7
definition_checksum: bd2e1011c2621bbb71674bfe70050e24
format: sdf
definition:
CK7
  Mrv0541 02231216292D          

 23 25  0  0  0  0            999 V2000
   -0.1022    3.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    2.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    2.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.4727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    0.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695   -0.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4986   -2.8340    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3191   -2.9202    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0137   -3.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02833

> <SMILES>
CC1=C(SC(N)=N1)C1=NC(NC2=CC=CC(=C2)[N+]([O-])=O)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)

> <INCHI_KEY>
InChIKey=DYTKVFHLKPDNRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.05144982262547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
328.074244348

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N6O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.783700217333333

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
328.349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.529064016647116

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.01018782505783

> <JCHEM_PKA_STRONGEST_BASIC>
4.07200226024148

> <JCHEM_POLAR_SURFACE_AREA>
122.53999999999999

> <JCHEM_REFRACTIVITY>
87.0011

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(2-Amino-4-Methyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(3-Nitro-Phenyl)-Amine

$$$$


name: ID5
definition_checksum: c51e0e66880220baa2641d1f32d37a12
format: sdf
definition:
ID5
  Mrv0541 02231216292D          

 28 30  0  0  0  0            999 V2000
   -2.3222   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    1.5780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -2.8194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -0.8970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    0.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    1.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    2.4030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    0.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528    0.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02834

> <SMILES>
OC(=O)COC1=CC(F)=CC=C1C(=O)NCC1=NC2=C(S1)C(F)=CC(F)=C2F

> <INCHI_IDENTIFIER>
InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)

> <INCHI_KEY>
InChIKey=ZCAGEXZTORJQDZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13993961420735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
414.029740328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H10F4N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.8765474826666666

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
414.331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.655679040000628

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3876272244003007

> <JCHEM_PKA_STRONGEST_BASIC>
0.5408074883217268

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
88.45679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02834

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
IDD552

$$$$


definition_checksum: baf7f373a0fdc5da7c95864c3a6aa8bc
format: sdf
definition:
  Mrv0541 02231216292D          

 20 20  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02835

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](COP(O)(O)=O)O[C@H](O[P@@](O)([O-])=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=RWHOZGRAXYWRNX-MDMQIMBFSA-M

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.316007996380883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
338.988223904

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C6H13O12P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl hydrogen phosphate

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-3.1796712806666663

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MASS>
339.1077

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4915079093370291

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8867658416836726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649397555635149

> <JCHEM_POLAR_SURFACE_AREA>
206.26999999999998

> <JCHEM_REFRACTIVITY>
56.54750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02835

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-D-Glucose 1,6-Bisphosphate

$$$$


definition_checksum: a6bcae5fc2b4edc6adc3b8e311d54d52
format: sdf
definition:
  Mrv0541 02231216292D          

 31 34  0  0  1  0            999 V2000
   -2.7900    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    2.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646    3.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    2.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    1.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9288    1.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    0.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1281   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.0750    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0088   -0.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8158   -0.5410    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9020   -1.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6408   -0.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020    0.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.6150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9560    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    4.3669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 28 27  1  6  0  0  0
  9 28  1  0  0  0  0
 22 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02836

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2O[C@H](CO[P@](O)(=O)OP(O)(O)=O)[C@@H]3O[P@](O)(=O)O[C@H]23)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O13P3/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(26-31(22,23)27-6)3(25-9)1-24-30(20,21)28-29(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t3-,5+,6+,9+/m1/s1

> <INCHI_KEY>
InChIKey=NGYWTCOGOZELRS-KHLHZJAASA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
38.13420425333037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
504.980095095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O13P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(3aS,4R,6S,6aS)-6-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-2-hydroxy-2-oxo-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-2.6986954297586934

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
505.1651

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.145401605706313

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.677036623801051

> <JCHEM_PKA_STRONGEST_BASIC>
1.1776634703644329

> <JCHEM_POLAR_SURFACE_AREA>
263.5799999999999

> <JCHEM_REFRACTIVITY>
93.46079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3aS,4R,6S,6aS)-6-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxy-2-oxo-tetrahydro-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine 5'-Diphosphate 2':3'-Cyclic Monophosphate

$$$$


definition_checksum: 13d76c28e19e88892eaf1e58c14a7451
format: sdf
definition:
  Mrv0541 02231216302D          

 16 16  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02837

> <SMILES>
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=LOTQRUGOUKUSEY-RUTHBDMASA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.436931253211927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
260.020202672

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-4.729368599671476

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MASS>
260.219

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.304514665791906

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.997916909807791

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982830519980064

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
45.9152

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O4-sulfonylgalactose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02837

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O4-Sulfonylgalactose

$$$$


definition_checksum: 35e217f4a778e9ecc350bf7a25f8f6c6
format: sdf
definition:
  Mrv0541 02231216302D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02838

> <SMILES>
[O-]C(=O)C1=[NH+]CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)

> <INCHI_KEY>
InChIKey=RHTAIKJZSXNELN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.811284556670334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
113.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydro-2H-pyrrol-1-ium-5-carboxylate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.5292144963333332

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MASS>
113.1146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9331828370415765

> <JCHEM_PKA_STRONGEST_BASIC>
1.7241099274971199

> <JCHEM_POLAR_SURFACE_AREA>
54.099999999999994

> <JCHEM_REFRACTIVITY>
49.890800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydro-3H-pyrrol-1-ium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02838

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Dihydro-2h-Pyrrolium-5-Carboxylate

$$$$


definition_checksum: a81f78e6c93949ba07d6f4754bfc5faf
format: sdf
definition:
  Mrv0541 02231216302D          

 11 11  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02839

> <SMILES>
OC(=O)C1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)

> <INCHI_KEY>
InChIKey=UIAFKZKHHVMJGS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.797454597859492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
154.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.6736980806666664

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MASS>
154.1201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.80690856765705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.099538143862834

> <JCHEM_PKA_STRONGEST_BASIC>
-5.764980976405366

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
37.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02839

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Dihydroxybenzoic Acid

$$$$


name: 4BC
definition_checksum: db78de04775995ae0c41c1c6f4b68889
format: sdf
definition:
4BC
  Mrv0541 02231216302D          

 27 30  0  0  0  0            999 V2000
    0.0324    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    0.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    2.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    0.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02840

> <SMILES>
CCC1=C(O)C=C(O)C(=C1)C1=NNC(C(O)=O)=C1C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)

> <INCHI_KEY>
InChIKey=LCTWZJKHOGKNMX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3837701649832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
368.100836254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.509407768

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
368.3401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.764438830027975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.471283273715208

> <JCHEM_PKA_STRONGEST_BASIC>
0.28367111714279714

> <JCHEM_POLAR_SURFACE_AREA>
124.9

> <JCHEM_REFRACTIVITY>
96.15039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2H-1,3-benzodioxol-5-yl)-5-(5-ethyl-2,4-dihydroxyphenyl)-2H-pyrazole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid

$$$$


name: NBF
definition_checksum: c6ca13bd6708092f2e056f5f082de655
format: sdf
definition:
NBF
  Mrv0541 02231216302D          

 20 21  0  0  0  0            999 V2000
   -3.0410   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -1.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314   -1.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -1.2791    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -2.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02841

> <SMILES>
CCOC1=C(C(=O)NCB(O)O)C2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=VGXJNGVFESCMME-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.865554917142106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
273.117238471

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16BNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2-ethoxynaphthalen-1-yl)formamido]methyl}boronic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.2104000000000004

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
273.092

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.35028499412849

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2703812946955213

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
71.54830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-ethoxynaphthalen-1-yl)formamido]methylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid

$$$$


definition_checksum: e3c310b6e50091fa58e14b2af7443801
format: sdf
definition:
  Mrv0541 02231216302D          

 24 26  0  0  0  0            999 V2000
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 24  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02842

> <SMILES>
CN(C)CCCNC(=O)C1=CC=CC2=C(N)C3=C(C=CC=C3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)

> <INCHI_KEY>
InChIKey=VNWAULKXOPRJEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.124182185944946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
322.179361346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.830222221

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
322.4042

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.74026972531253

> <JCHEM_PKA_STRONGEST_BASIC>
9.33067010347903

> <JCHEM_POLAR_SURFACE_AREA>
71.25

> <JCHEM_REFRACTIVITY>
97.61750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminacrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02842

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aminacrine

$$$$


definition_checksum: de9bcc0e09ea0f0b4f7f950ca07d6129
format: sdf
definition:
  Mrv0541 02231216302D          

 16 16  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  1  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3 12  1  6  0  0  0
  3  4  1  0  0  0  0
  4  7  1  6  0  0  0
  4  5  1  0  0  0  0
  5  8  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  9  1  6  0  0  0
 10 11  1  0  0  0  0
 15 12  1  0  0  0  0
 13 15  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02843

> <SMILES>
OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=HXXFSFRBOHSIMQ-VFUOTHLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.72464797519445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
260.029718526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
260.1358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2188934582423325

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02843

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-D-Glucose-1-Phosphate

$$$$


definition_checksum: 7aa81d9751af79e11d8e200c49548799
format: sdf
definition:
  Mrv0541 02231216302D          

 29 31  0  0  1  0            999 V2000
   -8.1324   -1.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4179   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456   -1.9797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -3.2172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4637   -3.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -4.4868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5436   -4.4868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0285   -5.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -3.7022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5832   -3.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -5.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -6.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -5.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -4.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497   -4.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -5.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -6.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -6.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    0.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02844

> <SMILES>
NCCCCC\C(SC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N)=C/CN

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/b11-5+/t12-,14-,15+,18+/m0/s1

> <INCHI_KEY>
InChIKey=SUUGLGYBZXSJAA-HRQDUAQYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.05040237302268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
423.205258519

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H29N7O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-({[(2E)-1,8-diaminooct-2-en-3-yl]sulfanyl}methyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-1.0311628239999995

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
423.533

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.012600701449358

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.474525714113899

> <JCHEM_PKA_STRONGEST_BASIC>
10.303505985039779

> <JCHEM_POLAR_SURFACE_AREA>
171.35000000000002

> <JCHEM_REFRACTIVITY>
114.707

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-({[(2E)-1,8-diaminooct-2-en-3-yl]sulfanyl}methyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02844

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Adenosyl-1,8-Diamino-3-Thiooctane

$$$$


definition_checksum: fc2d55240a3b28c9b2dd0613d67263f6
format: sdf
definition:
  Mrv0541 02231216302D          

  4  3  0  0  1  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02845

> <SMILES>
CP(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)

> <INCHI_KEY>
InChIKey=BCDIWLCKOCHCIH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.175806821831147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
80.002715916

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH5O2P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylphosphinic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.1868999999999998

> <ALOGPS_LOGS>
0.94

> <JCHEM_MASS>
80.023

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3132801948218016

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
15.9532

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphosphinic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02845

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylphosphinic Acid

$$$$


definition_checksum: 18150f328535ec25e99d75abe8ab948e
format: sdf
definition:
  Mrv0541 02231216302D          

  8  8  0  0  1  0            999 V2000
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02846

> <SMILES>
OC(=O)[C@H]1CSCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=DZLNHFMRPBPULJ-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.248137971964184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
133.019749163

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-2.682584780794309

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MASS>
133.169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.591570198009273

> <JCHEM_PKA_STRONGEST_BASIC>
7.699494899219353

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
30.8241

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thioproline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02846

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thioproline

$$$$


definition_checksum: 5b373b001069d70d9352597830a80e68
format: sdf
definition:
  Mrv0541 02231216302D          

  8  7  0  0  1  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02847

> <SMILES>
C[C@H](O)[C@@](C)(O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=CNLUNMTZBAHKFI-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.914302201858357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
119.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-1-amino-2-methylbutane-2,3-diol

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.2487441263333332

> <ALOGPS_LOGS>
0.69

> <JCHEM_MASS>
119.1622

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.144649375489198

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.60609916494981

> <JCHEM_PKA_STRONGEST_BASIC>
9.269611427110664

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
31.2306

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-1-amino-2-methylbutane-2,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02847

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,3r)-1-Amino-2-Methylbutane-2,3-Diol

$$$$


name: PFE
definition_checksum: 40985ed89723835bbaa007e7602401ef
format: sdf
definition:
PFE
  Mrv0541 02231216302D          

 30 33  0  0  0  0            999 V2000
   -2.5305    5.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    3.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    3.7198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361    2.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -0.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -1.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -2.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -3.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02848

> <SMILES>
CCOC1=C(OCC)C=C2C(NC3=CC=CC(=C3)C3=CSC(CO)=N3)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)

> <INCHI_KEY>
InChIKey=ZJESXGUODSBHSK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54927545599466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
422.14126128

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.855404374333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
422.5

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.012685087512825

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.628309647710978

> <JCHEM_PKA_STRONGEST_BASIC>
4.605759312825665

> <JCHEM_POLAR_SURFACE_AREA>
89.39000000000001

> <JCHEM_REFRACTIVITY>
116.13929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol

$$$$


definition_checksum: 6710d959745a57d286a5f21c28312e12
format: sdf
definition:
  Mrv0541 02231216302D          

 22 23  0  0  0  0            999 V2000
   -0.9162    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    3.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    4.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    5.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    5.7561    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    6.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    6.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    4.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    3.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    3.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    3.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    4.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    2.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02849

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNC2(CC2)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)

> <INCHI_KEY>
InChIKey=ZMHRUAWWUAOOQN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.037367458990662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
332.07733742

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17N2O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-4.171063182547567

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
332.2463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9362419730637863

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9724380577836031

> <JCHEM_PKA_STRONGEST_BASIC>
9.549680547296173

> <JCHEM_POLAR_SURFACE_AREA>
149.21

> <JCHEM_REFRACTIVITY>
74.74589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02849

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate

$$$$


definition_checksum: c9aed8dba87fe6b1224f5c5ac5744dc4
format: sdf
definition:
  Mrv0541 02231216302D          

 31 33  0  0  0  0            999 V2000
   -2.8579    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.9411    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    6.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    5.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02850

> <SMILES>
COC1=CC=C(C=C1)C1=C(C)C(=CC=C1S(C)(O)O)C(=O)C1=C(O)N(N=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27-29H,1-6H3

> <INCHI_KEY>
InChIKey=GXVKJVRSQXCDKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.37565328507041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
444.171892706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)carbonyl]-2-(4-methoxyphenyl)-3-methylphenyl}(methyl)-$l^{4}-sulfanediol

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.214445746666667

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
444.544

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.208180541881461

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8974898538730605

> <JCHEM_PKA_STRONGEST_BASIC>
1.2412489149081019

> <JCHEM_POLAR_SURFACE_AREA>
104.80999999999999

> <JCHEM_REFRACTIVITY>
133.4643

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1-tert-butyl-5-hydroxypyrazol-4-yl)carbonyl]-2-(4-methoxyphenyl)-3-methylphenyl}(methyl)-$l^{4}-sulfanediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02850

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4'-Methoxy-2-Methyl-Biphenyl-3-Yl)-Methanone

$$$$


name: TCM
definition_checksum: 4404aedf731033d514a6293a38d71cee
format: sdf
definition:
TCM
  Mrv0541 02231216302D          

 12 13  0  0  0  0            999 V2000
   -0.1647   -0.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9403   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    0.0945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8609   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658   -1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -1.5881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    0.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  6  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02851

> <SMILES>
[H][C@@]12CC[C@@](C)(C(=S)C1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1

> <INCHI_KEY>
InChIKey=AAADKYXUTOBAGS-XCBNKYQSSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.850987503393643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
168.097271202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.4428551743333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
168.299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.87485490633397

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.482899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02851

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiocamphor

$$$$


definition_checksum: 1a0f0f39a37727105428d62fb9983a99
format: sdf
definition:
  Mrv0541 02231216302D          

 22 22  0  0  1  0            999 V2000
    4.9868    1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    0.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0306    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130   -0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -1.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02852

> <SMILES>
C[C@@H](\C=C\C=C(/C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4+/t9-,10-,11+,13-/m0/s1

> <INCHI_KEY>
InChIKey=VZFRNCSOCOPNDB-AJKFJWDBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.656728594747012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
311.136887409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-4-[(2E,4E,6S)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.7909643388701357

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MASS>
311.3303

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2155932749753955

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6822766775535456

> <JCHEM_PKA_STRONGEST_BASIC>
11.590344822229435

> <JCHEM_POLAR_SURFACE_AREA>
123.93

> <JCHEM_REFRACTIVITY>
79.03399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
domoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02852

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Domoic Acid

$$$$


definition_checksum: 1fcf231fccd0b9cef90b0060724310cf
format: sdf
definition:
  Mrv0541 02231216302D          

  8  8  0  0  1  0            999 V2000
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02853

> <SMILES>
OC(=O)[C@@H]1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.47442971696898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
115.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-2.568638276039985

> <ALOGPS_LOGS>
0.50

> <JCHEM_MASS>
115.1305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9406707712827895

> <JCHEM_PKA_STRONGEST_BASIC>
11.332026115136207

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
28.0643

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-proline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02853

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Proline

$$$$


name: AE2
definition_checksum: 5478eafe5ec86adb4eb839474191a1b4
format: sdf
definition:
AE2
  Mrv0541 02231216302D          

 26 29  0  0  0  0            999 V2000
    1.3350   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2395    0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    0.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5516    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    0.3866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0090   -0.2441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8031   -0.0989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2893   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.5345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3529    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0042    0.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641   -1.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -0.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172    0.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -0.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    0.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 22  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  6  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 26  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02854

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@]([H])(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=QGXBDMJGAMFCBF-BNSUEQOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.359920062969245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
290.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.7672845366666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
290.4403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.96171995034024

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321120497

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569559187002107

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.8089

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etiocholanolone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02854

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aetiocholanolone

$$$$


name: 074
definition_checksum: 04924cbf1e8cc5b254595e5f6fbf888b
format: sdf
definition:
074
  Mrv0541 02231216302D          

 31 31  0  0  0  0            999 V2000
   -5.3793    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866    0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   -0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2180   -0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    1.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    0.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -0.4397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1600    0.3611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9526    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581   -1.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -0.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -1.2897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9726   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -2.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -2.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -0.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -0.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -0.0437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   -1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 28  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  6  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 30  1  1  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 31  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02855

> <SMILES>
[H][C@](O)(CC(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(O)=O)[C@@]([H])(C)CC)C(=O)NCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1

> <INCHI_KEY>
InChIKey=UDNIFTKCMDIXFC-ABHRYQDASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.27561521126607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
385.221285739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H31N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S,3S)-2-[(3S)-3-hydroxy-3-(propylcarbamoyl)propanamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.28588615700000075

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MASS>
385.4552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.500301624572955

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8624995592357165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.263661082795218

> <JCHEM_POLAR_SURFACE_AREA>
136.04

> <JCHEM_REFRACTIVITY>
96.74719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S,3S)-2-[(3S)-3-hydroxy-3-(propylcarbamoyl)propanamido]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02855

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline

$$$$


definition_checksum: eadccb916dbca721ba5dd98cb7c811d8
format: sdf
definition:
  Mrv0541 02231216302D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    1.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    0.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02856

> <SMILES>
CCOC(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)

> <INCHI_KEY>
InChIKey=SURZCVYFPAXNGN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.770381959305128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
103.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl N-methylcarbamate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.16948682833333342

> <ALOGPS_LOGS>
0.49

> <JCHEM_MASS>
103.1198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.216883596527133

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
25.734800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02856

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl-Carbamic Acid Ethyl Ester

$$$$


definition_checksum: 93b8e14fd176f604c246da6c949a6f19
format: sdf
definition:
  Mrv0541 02231216302D          

 20 22  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02857

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=NYHBQMYGNKIUIF-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.991066467926743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
283.091668551

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-2.706218196

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
283.2407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456833624762833

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.15572411612733

> <JCHEM_PKA_STRONGEST_BASIC>
1.792207734962733

> <JCHEM_POLAR_SURFACE_AREA>
155.22

> <JCHEM_REFRACTIVITY>
64.6211

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02857

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine

$$$$


name: ETP
definition_checksum: 5d286aae33ae3f26189a4ddaa0397fa1
format: sdf
definition:
ETP
  Mrv0541 02231216302D          

 27 29  0  0  0  0            999 V2000
    3.0953    1.8776    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    1.0526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -0.2573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -1.7094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -1.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -2.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -3.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -2.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654   -2.2906    0.0000 C   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
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02858

> <SMILES>
OB(O)C1=CC(NS(=O)(=O)C2=CC(=CS2)S(=O)(=O)C2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H

> <INCHI_KEY>
InChIKey=YZOKHYPIQNIFRQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.572350877116904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
423.007629721

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14BNO6S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-[4-(benzenesulfonyl)thiophene-2-sulfonamido]phenyl}boronic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.6217999999999995

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
423.291

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.667724906179414

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.106130807970899

> <JCHEM_PKA_STRONGEST_BASIC>
-5.409905282479831

> <JCHEM_POLAR_SURFACE_AREA>
120.76999999999998

> <JCHEM_REFRACTIVITY>
97.23360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(benzenesulfonyl)thiophene-2-sulfonamido]phenylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02858

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Benzenesulfonyl-Thiophene-2-Sulfonylamino)-Phenylboronic Acid

$$$$


definition_checksum: fb63fccbf4062ce7aa6dd1d42d65451b
format: sdf
definition:
  Mrv0541 02231216302D          

 37 39  0  0  1  0            999 V2000
    7.3181    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    3.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005    2.9276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7968    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5894    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856   -0.3462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7250   -0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    0.6519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9324    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4111    0.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    1.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    2.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0653    3.2869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4084    3.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    3.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    3.4266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3473    4.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    4.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    2.1491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5440    2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    1.3306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3366    1.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.8315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6504    0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5602   -1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564   -1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
  8 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02859

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](C)[C@H]2O[C@@]1(O)[C@H](C)C(=O)O[C@@H](CCCC[C@H](OC)[C@H](OC)\C=C\[C@@H]2C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19+,20+,22-,23-,24+,25+,26-,27-,29-/m0/s1

> <INCHI_KEY>
InChIKey=WPMGNXPRKGXGBO-AKNGRICVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.31991850909456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
520.303618384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H44O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,10S,11R,14S,15S,16R,17R,18S)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.494098699

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
520.6549

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815801385127639

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.601558222358586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3638011722151306

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
139.93519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,10S,11R,14S,15S,16R,17R,18S)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02859

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Soraphen A

$$$$


definition_checksum: 2573f0dab38cba67ec6457fcdbcafb08
format: sdf
definition:
  Mrv0541 02231216302D          

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    1.4713  -12.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858  -11.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003  -12.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6147  -11.7169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6147  -10.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292  -12.1294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3292  -12.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437  -11.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437  -10.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581  -12.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726  -11.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871  -12.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9015  -11.7169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9015  -10.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160  -12.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3697  -11.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7422  -12.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0778  -11.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8982  -11.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3832  -12.1482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2036  -12.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6886  -12.7294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.5325  -13.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1970  -14.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1011  -12.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5211  -11.6344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3058  -11.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9189  -11.3373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7473  -10.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7035  -11.5923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8750  -12.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1450  -10.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1012  -11.2952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7143  -10.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2727  -12.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0573  -12.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6704  -11.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2289  -13.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0135  -13.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6158  -13.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7873  -14.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1742  -15.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3457  -15.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1304  -16.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7326  -16.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042  -17.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0757  -18.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3496  -10.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9627  -10.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9943  -13.0070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7088  -13.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7088  -14.2445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8838  -14.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5338  -14.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7088  -15.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2406  -13.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4873  -14.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6950  -13.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092  -13.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023  -12.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003  -12.9544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147  -13.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858  -13.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  3  0  0  0  0
 32 55  1  1  0  0  0
 55 56  1  0  0  0  0
 31 57  1  0  0  0  0
 57 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  2  0  0  0  0
 57 63  1  0  0  0  0
 24 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 18 66  2  0  0  0  0
 66 67  1  0  0  0  0
 16 67  1  0  0  0  0
  4 68  1  1  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02860

> <SMILES>
COC[C@H](N(C)C)[C@H](O)[C@H](O)C(=O)NCC[C@H](C)C1=NC(=CO1)\C=C\C[C@@H]1O[C@@]2(O[C@H]([C@@H](OC)C[C@H](O)[C@@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)[C@@H](OP(O)(O)=O)C2(C)C)C[C@H](O)[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20+,30-17+,32-24+/t31-,33+,34+,35+,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+,50+/m0/s1

> <INCHI_KEY>
InChIKey=FKAWLXNLHHIHLA-UWOGDOESSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
108.44098500002289

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
1008.543604454

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C50H81N4O15P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R,7S,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13E)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
1.7695262618265692

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
1009.1697

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.17155361660754

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1460295073660118

> <JCHEM_PKA_STRONGEST_BASIC>
8.21607560207201

> <JCHEM_POLAR_SURFACE_AREA>
286.98999999999995

> <JCHEM_REFRACTIVITY>
267.09610000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R,7S,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13E)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02860

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Calyculin A

$$$$


name: IOF
definition_checksum: c7d5430b5afc3d142850f034a2727fb8
format: sdf
definition:
IOF
  Mrv0541 02231216312D          

 23 24  0  0  0  0            999 V2000
    0.6092   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342   -1.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.2118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -2.2632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -2.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -1.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -2.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    2.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    2.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    3.0993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    3.9243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    3.0993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02861

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC(F)=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11F3N2O3S/c15-11-5-8(6-12(16)13(11)17)7-19-14(20)9-1-3-10(4-2-9)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)

> <INCHI_KEY>
InChIKey=DEHMSTGBNAXEGX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.08310109049645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.044247533

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11F3N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.806171872

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
344.309

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.393102884118822

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949549157027855

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3362139005168632

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.45280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfamoyl-N-[(3,4,5-trifluorophenyl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02861

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(3,4,5-Trifluorophenyl)Methyl]-Benzamide

$$$$


definition_checksum: 82849e460f4a37d847e6d0cdc9300c95
format: sdf
definition:
  Mrv0541 02231216312D          

 20 22  0  0  1  0            999 V2000
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02862

> <SMILES>
OC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)C2=NC(=CN12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4/c17-7-10-11(18)12(19)13(20)14-15-9(6-16(10)14)8-4-2-1-3-5-8/h1-6,10-13,17-20H,7H2/t10-,11+,12-,13+/m1/s1

> <INCHI_KEY>
InChIKey=DLVNFMROYKHANV-XQHKEYJVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.561184523710587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
276.11100701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S,7R,8R)-5-(hydroxymethyl)-2-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.4332292506666669

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
276.2878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.445308342259445

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.324569420218026

> <JCHEM_PKA_STRONGEST_BASIC>
4.525341790240882

> <JCHEM_POLAR_SURFACE_AREA>
98.74000000000001

> <JCHEM_REFRACTIVITY>
70.48040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gluco-phenylimidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02862

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gluco-Phenylimidazole

$$$$


definition_checksum: b3b96712ef0282454540e034e8e348b4
format: sdf
definition:
  Mrv0541 02231216312D          

 65 73  0  0  1  0            999 V2000
  -17.0580   -8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2733   -9.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6602   -8.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7465   -7.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4609   -7.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9928   -7.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6383   -6.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0040   -5.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8325   -5.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3845   -4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1296   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0120   -5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5995   -4.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6764   -5.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6645   -6.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1369   -6.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3299   -6.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7168   -6.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2437   -7.8030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5292   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8148   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1003   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1003   -9.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3858   -7.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6714   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -8.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3845   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -8.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4734   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -7.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9974   -8.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5494   -7.5255    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -13.0502   -7.7860    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
  -13.2895   -6.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9210   -9.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4146   -9.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3257   -9.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8533   -8.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4408   -8.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -12.9385  -10.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2037  -11.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1506  -10.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3694  -10.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1247  -11.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8757   -9.8243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0508   -9.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6477  -10.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6290   -9.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8041   -9.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3519   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1398   -9.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  2  0  0  0  0
 16 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8 48  1  0  0  0  0
 14 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  2  0  0  0  0
  6 53  1  0  0  0  0
 47 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  6  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 59 64  1  0  0  0  0
 45 64  1  0  0  0  0
 64 65  2  0  0  0  0
 49 65  1  0  0  0  0
 56 65  1  0  0  0  0
M  CHG  2  46   1  53   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02863

> <SMILES>
CCC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg]5(N34)N3C(=CC1=[N+]25)C(C)=C1C(=O)[C@@H](C(=O)OC)C6=C31

> <INCHI_IDENTIFIER>
InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+4/p-1/b34-26+;/t32-,33-,37+,41+,51+;/m1./s1

> <INCHI_KEY>
InChIKey=VIQFHHZSLDFWDU-DVXFRRMCSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
109.87593195031434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
892.535313332

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C55H72MgN4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,22S,23S)-17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25$l^{5},26$l^{5},27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),12,14,16,18,20,24-decaene-25,26-bis(ylium)

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
5.650251617056513

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MASS>
893.489

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.193796321929008

> <JCHEM_PKA_STRONGEST_BASIC>
-6.783685678922429

> <JCHEM_POLAR_SURFACE_AREA>
87.29

> <JCHEM_REFRACTIVITY>
266.1683000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorophyll A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02863

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha Chlorophyll A

$$$$


definition_checksum: a15f0da4dd93ac79d8a99255a882acab
format: sdf
definition:
  Mrv0541 02231216312D          

 43 46  0  0  0  0            999 V2000
   -4.0515    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9013    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5144    0.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0728    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4640    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489   -0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390    0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    0.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836    1.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    3.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    2.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    3.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896    3.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    4.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    6.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687    5.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1503    4.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 26 32  2  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 34 37  2  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 16 39  4  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  4  0  0  0  0
 14 42  4  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02864

> <SMILES>
CC1=C(CCC(O)=O)C(=O)N\C1=C/c1nc(\C=C2/N\C(=C/C3=NC(=O)C(CCC(O)=O)=C3C)C(C=C)=C2C)c(C=C)c1C

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
64.02242197406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
581.240009808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H33N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(5Z)-5-[(5-{[(2Z,5Z)-5-{[3-(2-carboxyethyl)-4-methyl-2-oxo-2H-pyrrol-5-yl]methylidene}-4-ethenyl-3-methyl-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-ethenyl-3-methylpyrrol-2-yl)methylidene]-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
0.9289952362981521

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
581.6383

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.773499260481019

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.14764872525853

> <JCHEM_PKA_STRONGEST_BASIC>
5.563504677396313

> <JCHEM_POLAR_SURFACE_AREA>
158.04999999999998

> <JCHEM_REFRACTIVITY>
167.2472

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5Z)-5-[(5-{[(2Z,5Z)-5-{[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene}-4-ethenyl-3-methyl-1H-pyrrol-2-ylidene]methyl}-4-ethenyl-3-methylpyrrol-2-yl)methylidene]-4-methyl-2-oxo-1H-pyrrol-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02864

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biliverdin Ix Gamma Chromophore

$$$$


definition_checksum: 52f7f6e7b2d240e41417559414e12f58
format: sdf
definition:
  Mrv0541 02231216312D          

 16 16  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  9 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02865

> <SMILES>
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-3-4(9)5(15-16(11,12)13)2(1-8)14-6(3)10/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=QWDBGVNDGYUIAC-QZABAPFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.32218606850605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
259.045702941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-4.176654765956165

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
259.151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.9653387667750986

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9349921475808509

> <JCHEM_PKA_STRONGEST_BASIC>
8.528679612837132

> <JCHEM_POLAR_SURFACE_AREA>
162.70000000000002

> <JCHEM_REFRACTIVITY>
48.4538

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02865

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glucosamine 4-Phosphate

$$$$


name: MNS
definition_checksum: ca4a8722acd43583801bb087624a5aca
format: sdf
definition:
MNS
  Mrv0541 02231216312D          

 17 18  0  0  0  0            999 V2000
   -0.8215   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    1.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -1.8516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -2.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -1.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -1.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02866

> <SMILES>
CN(C)C1=C2C=CC=C(C2=CC=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)

> <INCHI_KEY>
InChIKey=TYNBFJJKZPTRKS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.788329464258823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
250.077598392

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dimethylamino)naphthalene-1-sulfonamide

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.6767972009999996

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
250.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.965947712108525

> <JCHEM_PKA_STRONGEST_BASIC>
4.630942302987777

> <JCHEM_POLAR_SURFACE_AREA>
63.400000000000006

> <JCHEM_REFRACTIVITY>
69.0947

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dansylamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02866

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dansylamide

$$$$


definition_checksum: 12d4c4e0a32f9d387b552b2d71bd441e
format: sdf
definition:
  Mrv0541 02231216312D          

 16 16  0  0  0  0            999 V2000
   -0.2387    0.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -0.4807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1902   -0.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -0.8932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2387   -1.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -0.4807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6677   -0.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    0.3443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6677    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    0.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    1.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.7568    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -0.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  9  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  1  0  0  0
  5  6  1  1  0  0  0
  7  8  1  6  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02867

> <SMILES>
OC[C@H]1OC(OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1

> <INCHI_KEY>
InChIKey=HXXFSFRBOHSIMQ-QTVWNMPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.682088928835967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
260.029718526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
260.1358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2188934582423325

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02867

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Mannose 1-Phosphate

$$$$


definition_checksum: 686099e3bc610e4d643e1a9ec58f4a39
format: sdf
definition:
  Mrv0541 02231216312D          

 59 68  0  0  1  0            999 V2000
    3.2904   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -0.8824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2336   -1.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9147    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    0.6468    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.6885    1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    2.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    1.4245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5763    0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    1.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    2.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    3.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    0.3820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    1.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9628    1.3206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1831    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    2.7039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4034    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237    3.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    3.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    3.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    2.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    1.7022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8061    2.4972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8268    0.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587    0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1470    0.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9607    0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0635   -0.3402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595    2.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 11 19  4  0  0  0  0
 14 19  4  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 28  1  6  0  0  0
 36 48  1  0  0  0  0
 48 49  1  0  0  0  0
 39 49  1  0  0  0  0
 49 45  1  1  0  0  0
 37 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 53 57  1  0  0  0  0
 37 57  1  0  0  0  0
 57 58  2  0  0  0  0
  8 59  1  0  0  0  0
  3 59  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02868

> <SMILES>
CC[C@@]1(O)C[C@@H]2C[N@@](C1)CCc1c(nc3ccccc13)[C@@](C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)[C@H]1[C@]3(C[C@@]4(CC)C=CCN5CC[C@@]21[C@@H]45)OC(=O)N(CCCl)C3=O

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
90.13085417202156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
824.379001846

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H55ClN5O7

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.91868933666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
825.411

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.410461417956782

> <JCHEM_PKA_STRONGEST_BASIC>
8.880124822637097

> <JCHEM_POLAR_SURFACE_AREA>
124.97999999999999

> <JCHEM_REFRACTIVITY>
224.52519999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-03 g/l

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02868

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3''-(Beta-Chloroethyl)-2'',4''-Dioxo-3, 5''-Spiro-Oxazolidino-4-Deacetoxy-Vinblastine

$$$$


name: NFP
definition_checksum: 8707d64aaec5749ee0cf4c4ba1ee788e
format: sdf
definition:
NFP
  Mrv0541 02231216312D          

 22 23  0  0  0  0            999 V2000
    0.7926   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6364   -1.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -0.0628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   -0.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 22  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02869

> <SMILES>
[H][C@](N)(CCC1=CC=CC=C1)CCS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,16H,11-14,18H2/t16-/m0/s1

> <INCHI_KEY>
InChIKey=WQRZZKAHRWPIFX-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.244112984081944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
303.129299611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-amine

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.7461895636666664

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
303.419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.726132188083845

> <JCHEM_PKA_STRONGEST_BASIC>
9.457375950935818

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
86.43260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02869

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-5-Phenylpentane

$$$$


definition_checksum: f14e57d36318287b81158b9a8a4d6199
format: sdf
definition:
  Mrv0541 02231216312D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02870

> <SMILES>
C=CCNC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2

> <INCHI_KEY>
InChIKey=LQFLWKPCQITJIH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.659716687981424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
133.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(prop-2-en-1-yl)aniline

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.1772737666666666

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
133.1903

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.541743832278787

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
45.414500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-allyl-aniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02870

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Allyl-Aniline

$$$$


name: SSB
definition_checksum: d90b84c651f60a06e379e43ec7040c6b
format: sdf
definition:
SSB
  Mrv0541 02231216312D          

 11 11  0  0  0  0            999 V2000
    0.9542    1.4318    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.6993    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    0.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3807    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    1.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    0.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02871

> <SMILES>
[H][C@]1(CCCC)CC[S@@](=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10+/m0/s1

> <INCHI_KEY>
InChIKey=QVVQIIIFHZDBDL-WCBMZHEXSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.867709362633594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
160.092185824

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S)-3-butyl-1$l^{4}-thiolan-1-one

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.000989076

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
160.277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3981373089152305

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.48539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S)-3-butyl-1$l^{4}-thiolan-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Butylthiolane 1-Oxide

$$$$


definition_checksum: a04ebe525f3e042ffc806bdf479a3825
format: sdf
definition:
  Mrv0541 02231216312D          

 41 45  0  0  1  0            999 V2000
    0.1927    1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    1.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    3.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 15 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 14 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02872

> <SMILES>
CCOC1=CC(OC)=CC=C1C1=N[C@@H]([C@H](N1C(=O)N1CCN(CCO)CC1)C1=CC=C(Br)C=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29-/m1/s1

> <INCHI_KEY>
InChIKey=PVRYEWOXWGDQHA-FQLXRVMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
65.92522859104344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
684.09468089

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H34Br2N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{[(4R,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazol-1-yl]carbonyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.519258330666668

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
686.434

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593096981669113

> <JCHEM_PKA_STRONGEST_BASIC>
6.765764995706257

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
166.88249999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{[(4R,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]carbonyl}piperazin-1-yl)ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02872

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone

$$$$


name: DQO
definition_checksum: 3e9f87c396c7fe782a18d4b3de482e2a
format: sdf
definition:
DQO
  Mrv0541 02231216312D          

 33 37  0  0  0  0            999 V2000
    0.3829   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    0.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -0.7200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    2.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.9575    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -4.4325    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.3425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.3425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02873

> <SMILES>
FC1=CC=C(C(F)=C1)C1=C2CNC(=O)N(C2=CC(=C1)N1CCNCC1)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)

> <INCHI_KEY>
InChIKey=YAWZIQKDHQIHOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.25379844367511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
488.098223106

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H20Cl2F2N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperazin-1-yl)-1,2,3,4-tetrahydroquinazolin-2-one

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
5.087172621666666

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
489.345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.378939967543495

> <JCHEM_PKA_STRONGEST_BASIC>
8.859982180482058

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
126.30509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperazin-1-yl)-3,4-dihydroquinazolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02873

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One

$$$$


name: 802
definition_checksum: eeb9feeae2ef75986e49c4f09cd909c9
format: sdf
definition:
802
  Mrv0541 02231216312D          

 20 22  0  0  0  0            999 V2000
    2.1435    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.4587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0701   -0.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701    0.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -1.6202    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.2377    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   9   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02875

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=NC2=C1)C1=CC(F)=CC=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)

> <INCHI_KEY>
InChIKey=JOGOACSSLJEREC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.358766527628806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.091689199

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11FN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-4-fluorobenzen-1-olate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
1.6436808831578673

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
270.2617

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.617006080189507

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.398022884325627

> <JCHEM_PKA_STRONGEST_BASIC>
10.576052016648756

> <JCHEM_POLAR_SURFACE_AREA>
103.35000000000001

> <JCHEM_REFRACTIVITY>
105.2902

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-4-fluorobenzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02875

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_1802

$$$$


definition_checksum: eb07e42c6bf6878f3741b33002029fad
format: sdf
definition:
  Mrv0541 02231216312D          

 26 27  0  0  0  0            999 V2000
   -2.8961   -2.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -0.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 18 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  RAD  1   8   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02876

> <SMILES>
NC(=O)\C=C\C(\C[S](=O)=O)=C(\NC1=C(C=O)C=C2C=CC=CN12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N3O6S/c17-13(21)5-4-10(9-26(24)25)14(16(22)23)18-15-11(8-20)7-12-3-1-2-6-19(12)15/h1-8,18H,9H2,(H2,17,21)(H,22,23)/b5-4+,14-10-

> <INCHI_KEY>
InChIKey=ZEZKZXSNVZLMTH-IBXIYJDRSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.93925418578468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
376.060330885

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-[(1E)-2-carbamoyleth-1-en-1-yl]-3-carboxy-3-[(2-formylindolizin-3-yl)amino]prop-2-ene-1-sulfonyl

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.5068999999999999

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
376.364

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.118648238584584

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.737832828857925

> <JCHEM_PKA_STRONGEST_BASIC>
1.5229343282387555

> <JCHEM_POLAR_SURFACE_AREA>
148.04

> <JCHEM_REFRACTIVITY>
96.92540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[(1E)-2-carbamoyleth-1-en-1-yl]-3-carboxy-3-[(2-formylindolizin-3-yl)amino]prop-2-ene-1-sulfonyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02876

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Carbamoyl-1-Carboxy-2-Methylsulfonyl-Buta-1,3-Dienylamino)-Indolizine-2-Carboxylic Acid

$$$$


definition_checksum: bd0d2f2951f75e171aa89ae807d4ee0d
format: sdf
definition:
  Mrv0541 02231216312D          

 26 28  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02877

> <SMILES>
C\C(=C/C1=CC=C(C=C1)C(O)=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+

> <INCHI_KEY>
InChIKey=FOIVPCKZDPCJJY-JQIJEIRASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77080512802124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
348.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H28O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
6.896451002999999

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MASS>
348.4779

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.115843446315061

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
108.5806

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ttnpb

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02877

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TTNPB

$$$$


definition_checksum: 30f0252b2a9f7d8c4307fbb54fead211
format: sdf
definition:
  Mrv0541 02231216312D          

 16 15  0  0  1  0            999 V2000
   -0.4125    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02878

> <SMILES>
NCC[C@@H](CC(O)=O)[C@@H](CN)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=QMRGRIXXWLVLTR-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.220143319656092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
232.142307138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid

> <ALOGPS_LOGP>
-4.05

> <JCHEM_LOGP>
-5.582135459691772

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
232.2768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.631404131763794

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.917561807942996

> <JCHEM_PKA_STRONGEST_BASIC>
10.506302661359161

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
58.1336

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02878

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid

$$$$


definition_checksum: a10fb32f210ce9df3c69837e0de29ae0
format: sdf
definition:
  Mrv0541 02231216312D          

 20 20  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 13 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02879

> <SMILES>
OC[C@@H]1O[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=ORUZACWROKWTRH-RUTHBDMASA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
26.754040340191047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
339.977017228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O12S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3S,4S,5S,6S)-2,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-6.8281449199081425

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MASS>
340.282

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.919730380360929

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.570003829289635

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981129756046202

> <JCHEM_POLAR_SURFACE_AREA>
197.11999999999998

> <JCHEM_REFRACTIVITY>
55.907000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4S,5S,6S)-2,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02879

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Di-O-Sulfo-Alpha-D-Glucopyranose

$$$$


definition_checksum: f6c198278014fd227eb51cac6201e194
format: sdf
definition:
  Mrv0541 02231216312D          

 20 21  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02880

> <SMILES>
C[C@H](NC(=O)C1=CC(F)=CC=C1O)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=KFTNEILVDDUXGR-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.11842489408645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
337.011369517

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13BrFNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.446499558

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
338.172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.352696764640239

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.925818228562162

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5750590522491028

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
78.88460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02880

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-(4-Bromophenyl)Ethyl]-5-Fluoro Salicylamide

$$$$


definition_checksum: a261878c90fb9110fa3eb059febfcc8a
format: sdf
definition:
  Mrv0541 02231216312D          

 21 22  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02881

> <SMILES>
CC(C)C1=CC(SC2=CC=C(O)C(=C2)C(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3

> <INCHI_KEY>
InChIKey=NEMLLZAROZVCCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.094445005062575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
302.134050638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-hydroxy-3-(propan-2-yl)phenyl]sulfanyl}-2-(propan-2-yl)phenol

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.044882937666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
302.431

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.066189596537786

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.457293521229717

> <JCHEM_PKA_STRONGEST_BASIC>
-5.721495738234254

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.08550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-hydroxy-3-isopropylphenyl)sulfanyl]-2-isopropylphenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02881

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-Hydroxy-3-Isopropylphenylthio)-2-Isopropylphenol

$$$$


definition_checksum: df33b08f1300e03fbb2d6815bad5fe6e
format: sdf
definition:
  Mrv0541 02231216312D          

 28 31  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02882

> <SMILES>
NCC1=NN=C2C=CC=CC2=C1\N=C\C=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H,17,25H2/b26-16+

> <INCHI_KEY>
InChIKey=CUWRVIIPSSUUDJ-WGOQTCKBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.59233905092027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
364.16879666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H20N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(NE)-3-(aminomethyl)-N-(3,3-diphenylprop-2-en-1-ylidene)cinnolin-4-amine

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.957552183333334

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MASS>
364.4424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.695077555831088

> <JCHEM_POLAR_SURFACE_AREA>
64.16

> <JCHEM_REFRACTIVITY>
126.16860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanocinnoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02882

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyanocinnoline

$$$$


definition_checksum: 983599dc0309f5999c1f18e78e010b45
format: sdf
definition:
  Mrv0541 02231216322D          

 19 20  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.9479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02883

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1

> <INCHI_KEY>
InChIKey=RAJMXAZJKUGYGW-POYBYMJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.253190928167186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
291.062021707

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N3O6P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.9839381689850526

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
291.1977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.337503845869348

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3387439551113989

> <JCHEM_PKA_STRONGEST_BASIC>
0.010959452133692427

> <JCHEM_POLAR_SURFACE_AREA>
134.68

> <JCHEM_REFRACTIVITY>
63.1131

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02883

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',3'-Dideoxycytidine-5'-Monophosphate

$$$$


definition_checksum: a7d4db2c6d22ff1fb5bd2b581ea82274
format: sdf
definition:
  Mrv0541 02231216322D          

 12 12  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02884

> <SMILES>
N[C@@H](CC1CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=ORQXBVXKBGUSBA-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.364635788026234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
171.125928793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-cyclohexylpropanoic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.7163262229723191

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
171.2368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.726797050721547

> <JCHEM_PKA_STRONGEST_BASIC>
9.518406106650723

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
46.1717

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-cyclohexyl-alanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02884

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-Cyclohexyl-Alanine

$$$$


definition_checksum: 719d80dee6089561b7c0818a40436e4b
format: sdf
definition:
  Mrv0541 02231216322D          

 12 12  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02885

> <SMILES>
FC(F)(F)C1=NC(=N)C(=C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2

> <INCHI_KEY>
InChIKey=YKFRUALXTUDSBW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.628844280357862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
175.035731758

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4F3N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylidene-2-(trifluoromethyl)-4,5-dihydropyrimidin-4-imine

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.5608429873333334

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
175.1113

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4279220049373835

> <JCHEM_POLAR_SURFACE_AREA>
48.57

> <JCHEM_REFRACTIVITY>
46.5248

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylidene-2-(trifluoromethyl)pyrimidin-4-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02885

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Imino-5-Methidyl-2-Trifluoromethylpyrimidine

$$$$


definition_checksum: 02868e3c174aec7ce805a902558321f7
format: sdf
definition:
  Mrv0541 02231216322D          

 28 29  0  0  1  0            999 V2000
   -7.1729    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8374    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0169    1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6813    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    0.7388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3088    1.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    1.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8407    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    1.4288    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8242    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    1.4288    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4297    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    1.4288    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    0.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -0.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9867    0.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1428    1.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02887

> <SMILES>
CC1=CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)C=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=ODSQODTUNULBHF-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33238130044916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
463.978698112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N2O13P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[hydroxy({[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-1.1989690843333325

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
464.153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.510700509552964

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8951445779512133

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223924368592885

> <JCHEM_POLAR_SURFACE_AREA>
218.45999999999998

> <JCHEM_REFRACTIVITY>
87.93499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy({hydroxy[(2S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',3'-Dehydro-2',3'-Deoxy-Thymidine 5'-Triphosphate

$$$$


definition_checksum: db322964a6607c82c515757977ed77df
format: sdf
definition:
  Mrv0541 02231216322D          

 45 48  0  0  1  0            999 V2000
    9.8003   -9.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902   -9.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -8.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -8.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902   -7.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   -6.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3404   -6.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602   -7.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704   -8.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105   -7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857   -6.6344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739   -8.2547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -6.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -7.9123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -8.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -9.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -9.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -8.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -7.7564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3994   -6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -6.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -6.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -6.0414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5091   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -4.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02888

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCC1=CC=CC=C1)CCCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1

> <INCHI_KEY>
InChIKey=NBYCDVVSYOMFMS-VMPREFPWSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
64.55379449128193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
624.301093496

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H42F2N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
6.879235970666666

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MASS>
624.7146

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.559765886806922

> <JCHEM_POLAR_SURFACE_AREA>
87.19000000000001

> <JCHEM_REFRACTIVITY>
165.88309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02888

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FKB-001

$$$$


definition_checksum: 092645002ece2a60c2701d998d5feaa3
format: sdf
definition:
  Mrv0541 02231216322D          

 33 35  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
  4 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02889

> <SMILES>
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7-,8+,9+,10-,11-,12+,13+,14-,15-,16-,17-,18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=SNMISNLUIRCRQE-BUJKQPHDSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
46.72141177521335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
483.195190147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H33NO13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-5.8437232109999995

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MASS>
483.4642

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.210061378364337

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.260042737070405

> <JCHEM_PKA_STRONGEST_BASIC>
7.0315908768114985

> <JCHEM_POLAR_SURFACE_AREA>
242.01999999999995

> <JCHEM_REFRACTIVITY>
105.18910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02889

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose

$$$$


definition_checksum: db4676e6a362dd1b0052bcf024e80351
format: sdf
definition:
  Mrv0541 02231216322D          

 22 23  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02890

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=UDOBICLZEKUKCV-YHSFNTFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.217794417867538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
340.030781158

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N2O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-2.4028266056666667

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
340.1807

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.987377717102157

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2254957470742962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664600167026335

> <JCHEM_POLAR_SURFACE_AREA>
186.09

> <JCHEM_REFRACTIVITY>
74.71700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02890

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxyuridine-5'-Phosphate

$$$$


definition_checksum: f16b8d04d0deb1a8c2a6a1bc3ed2cdec
format: sdf
definition:
  Mrv0541 02231216322D          

 13 15  0  0  0  0            999 V2000
    4.7364    1.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.8145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3166   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743   -1.3287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02891

> <SMILES>
CC1=CC=CC2=C1N1C=N[NH+]=C1S2

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3/p+1

> <INCHI_KEY>
InChIKey=DQJCHOQLCLEDLL-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.289386840979333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
190.043892961

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H8N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-5-ium

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
1.1606

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
190.245

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8424088289777159

> <JCHEM_POLAR_SURFACE_AREA>
31.44

> <JCHEM_REFRACTIVITY>
64.2709

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricyclazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02891

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tricyclazole

$$$$


definition_checksum: 4484058d44e2b00154105830890269aa
format: sdf
definition:
  Mrv0541 02231216322D          

 13 12  0  0  1  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02892

> <SMILES>
N[C@@H](CCCC(=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO4/c1-5(7(10)11)3-2-4-6(9)8(12)13/h6H,1-4,9H2,(H,10,11)(H,12,13)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=SGAIRWMSXVAPOO-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.620915873271333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
187.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-methylideneheptanedioic acid

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-1.910737920844589

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
187.1931

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.621251367909604

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1595405198768547

> <JCHEM_PKA_STRONGEST_BASIC>
9.526235503849033

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
44.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-6-methylideneheptanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02892

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-2-Amino-6-Methylene-Pimelic Acid

$$$$


definition_checksum: 47a9e02e68dda36ea4fc3a76516ee088
format: sdf
definition:
  Mrv0541 02231216322D          

  9  8  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02893

> <SMILES>
CSCC[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=FFEARJCKVFRZRR-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.464914492868445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
149.051049291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-2.189326616871282

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MASS>
149.211

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5319210041042344

> <JCHEM_PKA_STRONGEST_BASIC>
9.502323343916569

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
37.586000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-methionine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02893

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Methionine

$$$$


definition_checksum: 4bf4edd0deb6f6459c628d9cefea1d04
format: sdf
definition:
  Mrv0541 02231216322D          

 22 24  0  0  1  0            999 V2000
    0.4929    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8785   -0.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4306   -0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -0.3470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912   -0.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.3391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8785   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.3391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1561   -2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -1.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -2.5877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -3.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -3.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02894

> <SMILES>
CC1(C)O[C@H]2[C@H]3OS(=O)(=O)O[C@H]3CO[C@@]2(COS(N)(=O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7-,9-/m0/s1

> <INCHI_KEY>
InChIKey=GGOAQSGCBDRTHT-AZRUVXNYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.72535226479642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
361.013737085

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15NO10S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,6S,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4$l^{6}-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.6239413220000003

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
361.346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.087057923717964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9677985226908015

> <JCHEM_POLAR_SURFACE_AREA>
149.67999999999998

> <JCHEM_REFRACTIVITY>
66.30780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,6S,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4$l^{6}-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02894

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester

$$$$


definition_checksum: 84665232aeb951c075456a307b8c1627
format: sdf
definition:
  Mrv0541 02231216322D          

  9  8  0  0  1  0            999 V2000
   -1.6204    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02895

> <SMILES>
S\C=C\C[S@](=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1

> <INCHI_KEY>
InChIKey=HSVQDVSVQIMRSS-CDAZIORVSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.724794291852334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
162.017306322

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10OS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-3-[(R)-prop-2-ene-1-sulfinyl]prop-1-ene-1-thiol

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
0.2054093536666668

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MASS>
162.273

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.047719387057963

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3559548617999

> <JCHEM_PKA_STRONGEST_BASIC>
-6.574083535250342

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-3-[(R)-prop-2-ene-1-sulfinyl]prop-1-ene-1-thiol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02895

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol

$$$$


definition_checksum: 0ca8c194d82d4b00b3ed646a67f49925
format: sdf
definition:
  Mrv0541 02231216322D          

 20 22  0  0  1  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02896

> <SMILES>
CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8+,11+/m0/s1

> <INCHI_KEY>
InChIKey=ZDRFDHHANOYUTE-WOIOKPISSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.78531255056049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
298.073575646

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N4O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.6338207793333331

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
298.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891226114896089

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003913425545

> <JCHEM_PKA_STRONGEST_BASIC>
4.503108681774488

> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001

> <JCHEM_REFRACTIVITY>
71.25410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylthioinosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02896

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylthioinosine

$$$$


definition_checksum: 32092d4b11da841fe6687b7f795828e1
format: sdf
definition:
  Mrv0541 02231216322D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02897

> <SMILES>
CC(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)

> <INCHI_KEY>
InChIKey=LIPOUNRJVLNBCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.874133834614181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
139.987459782

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)phosphonic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.8772108599999999

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MASS>
140.0319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.276046285834895

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2407072572323323

> <JCHEM_PKA_STRONGEST_BASIC>
-7.387612001654629

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
23.8034

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyloxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02897

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetylphosphate

$$$$


definition_checksum: 7027803afdd79970a4e5c8e0845c1991
format: sdf
definition:
  Mrv0541 02231216322D          

 18 20  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5908   -1.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -3.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559   -1.8495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 13 17  4  0  0  0  0
 17 18  4  0  0  0  0
  2 18  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02898

> <SMILES>
Nc1nc(OC[C@H]2CCC(=O)N2)c2ncnc2n1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H2,11,13,15)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=ZSKHIYHEECHGIB-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.64108589050898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
247.094348626

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-{[(2-aminopurin-6-yl)oxy]methyl}pyrrolidin-2-one

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.5211880836666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
247.2333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.754626222285012

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.40635121104533

> <JCHEM_PKA_STRONGEST_BASIC>
0.43783124796044204

> <JCHEM_POLAR_SURFACE_AREA>
115.91000000000001

> <JCHEM_REFRACTIVITY>
63.7048

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-{[(2-aminopurin-6-yl)oxy]methyl}pyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02898

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{[(2-Amino-9h-Purin-6-Yl)Oxy]Methyl}-2-Pyrrolidinone

$$$$


name: CXM
definition_checksum: f9ea63ba1806c9b4663943f5f65038da
format: sdf
definition:
CXM
  Mrv0541 02231216322D          

 13 12  0  0  0  0            999 V2000
    1.3524    0.5508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    0.1383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0767    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    0.5508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    0.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -1.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    0.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02899

> <SMILES>
[H][C@@](CCSC)(NC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=LWQBAQJPCYBWJQ-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.441299498408565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
193.040878535

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(carboxyamino)-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.36496074666666695

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MASS>
193.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.256333388816028

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.484575446962717

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
43.884299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(carboxyamino)-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02899

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Carboxymethionine

$$$$


definition_checksum: d6d6d8e385c3e8d08fc977060a5ca353
format: sdf
definition:
  Mrv0541 02231216322D          

 16 16  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02900

> <SMILES>
O[C@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=NBSCHQHZLSJFNQ-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.864208705348087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
260.029718526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
260.1358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222936327751123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64935696086094

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02900

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-D-Mannose-6-Phosphate

$$$$


definition_checksum: d07ff12fb6bdca975eb745405794dc4d
format: sdf
definition:
  Mrv0541 02231216322D          

 31 33  0  0  1  0            999 V2000
   -0.1663    8.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    8.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    7.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    7.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    6.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    5.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    4.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02902

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)OS(O)(=O)=O)[C@H](OP(O)(O)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6+,7-,10+/m0/s1

> <INCHI_KEY>
InChIKey=GACDQMDRPRGCTN-PERBPWGJSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26699187738988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
506.986229305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5O13P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-7.1075837448745105

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
507.264

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.8491621370980669

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1241110773368126

> <JCHEM_PKA_STRONGEST_BASIC>
4.939492645109458

> <JCHEM_POLAR_SURFACE_AREA>
275.96999999999997

> <JCHEM_REFRACTIVITY>
94.93319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02902

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-Phosphate-Adenosine-5'-Phosphate Sulfate

$$$$


definition_checksum: fd5aa646075645fa5570eda73cd7b9a2
format: sdf
definition:
  Mrv0541 02231216322D          

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 78 95  1  0  0  0  0
 94 96  1  0  0  0  0
 96 97  1  0  0  0  0
 96 98  2  0  0  0  0
 71 99  1  0  0  0  0
 99100  1  0  0  0  0
 68100  1  0  0  0  0
 63101  1  0  0  0  0
101102  2  0  0  0  0
101103  1  0  0  0  0
 62103  1  0  0  0  0
103104  2  0  0  0  0
M  CHG  4  45   1  46  -1  96   1  97  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02903

> <SMILES>
NC(COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(=C3)[N+]([O-])=O)CC2)C(=O)C1=O)COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(=C3)[N+]([O-])=O)CC2)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/t42-,43-,48-,49-,54+,55+,56-,57-,60-,61-/m1/s1

> <INCHI_KEY>
InChIKey=HQTVCYHBYUXJDJ-KMSHGZCPSA-N

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
155.9266901709721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
1473.625968159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C63H91N15O26

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[({2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl}carbamoyl)oxy]propyl N-{2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl}carbamate

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-6.456770296666666

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
1474.4815

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.604238466631287

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.009670543573993

> <JCHEM_PKA_STRONGEST_BASIC>
8.63070459355366

> <JCHEM_POLAR_SURFACE_AREA>
580.6400000000001

> <JCHEM_REFRACTIVITY>
365.63239999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BV3

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02903

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BV3

$$$$


definition_checksum: 5d6cfdcd4d989fb2d291afecdab0eda3
format: sdf
definition:
  Mrv0541 02231216332D          

  8  7  0  0  1  0            999 V2000
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02904

> <SMILES>
NC[C@H](CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=UHLNJPIGFDWGTP-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.332049456831147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
119.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-amino-2-(hydroxymethyl)propanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-3.911393186919323

> <ALOGPS_LOGS>
0.59

> <JCHEM_MASS>
119.1192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.470309635126444

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.746539398021168

> <JCHEM_PKA_STRONGEST_BASIC>
9.947462030943063

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
27.052

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-3-serine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02904

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-3-Serine

$$$$


definition_checksum: f5fe1593626f82aa4cf1206b02f272c5
format: sdf
definition:
  Mrv0541 02231216332D          

 23 25  0  0  1  0            999 V2000
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02905

> <SMILES>
O[C@H]1[C@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1C=NC(O)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7+,9+/m0/s1

> <INCHI_KEY>
InChIKey=BVZASCINAVSQNO-XZMZPDFPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.185722098505313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
348.047099924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N4O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-7H-purin-7-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-3.001526078688554

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
348.206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250605132804432

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2034464165350842

> <JCHEM_PKA_STRONGEST_BASIC>
2.5355810429719186

> <JCHEM_POLAR_SURFACE_AREA>
180.28000000000003

> <JCHEM_REFRACTIVITY>
72.6017

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(2-hydroxypurin-7-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02905

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoric Acid Mono-[3,4-Dihydroxy-5-(5-Hydroxy-Benzoimidazol-1-Yl)Tetrahydro-Furan-2-Ylmethyl] Ester

$$$$


name: CAX
definition_checksum: 7e802bc88af71b7844da1f49a5d2d021
format: sdf
definition:
CAX
  Mrv0541 02231216332D          

 15 15  0  0  0  0            999 V2000
    2.0223    1.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815    0.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0266   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984   -0.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2833   -1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380    0.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    0.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02906

> <SMILES>
[H][C@@]1(C)C(=O)C[C@@]([H])(CC(O)O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=KAXFPJKKGITBPU-RQJHMYQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.32934813710945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
186.125594442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.8756618313333333

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
186.2481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.54412293338482

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.552175415947225

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7378077325283323

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
49.4632

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02906

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,4s)-Alpha-Campholinic Acid

$$$$


definition_checksum: 9edf1d60df7fa3f372b0358c5c5472d1
format: sdf
definition:
  Mrv0541 02231216332D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02907

> <SMILES>
N\C=C\OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6NO4P/c3-1-2-7-8(4,5)6/h1-2H,3H2,(H2,4,5,6)/b2-1+

> <INCHI_KEY>
InChIKey=KYMLMTPYCDIFEC-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.177186862187403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
139.003444197

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6NO4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-2-aminoethenyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-2.386565627456768

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
139.0471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.737242590308603

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4013666300458572

> <JCHEM_PKA_STRONGEST_BASIC>
5.2538197356486664

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
26.4616

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-2-aminoethenyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02907

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-Vinyl-Phosphate

$$$$


definition_checksum: a26fee63fad67b7281befb7096041060
format: sdf
definition:
  Mrv0541 02231216332D          

 15 15  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02908

> <SMILES>
OP(O)(=O)C(C1=CC=CC=C1)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)

> <INCHI_KEY>
InChIKey=FRLTXWJJMCIUNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.603641671185187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
251.995261076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10O6P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[phenyl(phosphono)methyl]phosphonic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.49395093266666623

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
252.0982

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.890424180522785

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1344327228374116

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
52.449600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl(phosphono)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02908

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU78783

$$$$


name: FCD
definition_checksum: b8f0a287dcc7657fa24b2245a7cf9c42
format: sdf
definition:
FCD
  Mrv0541 02231216332D          

 15 16  0  0  0  0            999 V2000
    2.6414   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -3.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.3297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02909

> <SMILES>
OC(=O)C1=CC=C(O1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H7ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)

> <INCHI_KEY>
InChIKey=PJGGWIHXGHQXMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.1321338910543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.008371797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H7ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.8623465299999995

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
222.624

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1325113667016664

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726195060873713

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
55.523600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-chlorophenyl)furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02909

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-Chlorophenyl)Furan-2-Carboxylic Acid

$$$$


definition_checksum: 5f045f09bda1f252501d95f3435dd611
format: sdf
definition:
  Mrv0541 02231216332D          

 57 59  0  0  1  0            999 V2000
  -20.3850    5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6911    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9577    5.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2638    5.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5304    5.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8365    5.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1031    5.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4093    5.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4489    4.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6758    5.5859    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9820    5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2485    5.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5547    5.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8212    5.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7816    6.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1274    5.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3939    5.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7001    4.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9666    5.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9270    6.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2728    4.8648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3125    4.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5393    5.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1616    4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9170    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8059    5.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120    5.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786    5.5516    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0009    4.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7563    6.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    5.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    5.4829    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3976    4.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049    6.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    5.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    5.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    4.9679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0612    5.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    4.6279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9857    3.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6867    3.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    4.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4224    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    3.9146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    4.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    3.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    4.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    4.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    4.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    6.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    6.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    6.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    5.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    5.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  6  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 39 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02910

> <SMILES>
CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22+,23-,24+,28+/m0/s1

> <INCHI_KEY>
InChIKey=KQMZYOXOBSXMII-OSFHJVGRSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
83.87155789388741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
893.219673435

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H50N7O17P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-4.051831697966354

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
893.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
199.8399

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02910

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Octanoyl-Coenzyme A

$$$$


name: AP6
definition_checksum: 6d7e1250b5b3f85451896b3aeb8d43e9
format: sdf
definition:
AP6
  Mrv0541 02231216332D          

 19 21  0  0  0  0            999 V2000
   -1.6599    1.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.3112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    0.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4835    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    1.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -0.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 10 19  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02911

> <SMILES>
[H][C@]1(CNC2=C(N1)C(N)=NC(N)=N2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=VEKRIXRQADJFAG-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.394948101520832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
242.127994478

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.8178561286666666

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
242.2798

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.67014426022517

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.30265381361556

> <JCHEM_PKA_STRONGEST_BASIC>
6.9812900799464455

> <JCHEM_POLAR_SURFACE_AREA>
101.88

> <JCHEM_REFRACTIVITY>
75.39750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02911

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine

$$$$


definition_checksum: c44243497f4db4082e9988cdfe5a7237
format: sdf
definition:
  Mrv0541 02231216332D          

 52 54  0  0  1  0            999 V2000
  -12.0602  -11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3208  -11.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6342  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6870  -12.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8948  -11.5241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2082  -11.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4688  -11.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822  -12.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0428  -11.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9900  -10.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562  -12.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6168  -11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302  -12.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379  -11.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042  -12.3474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5570  -13.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647  -11.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988  -12.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307  -11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253  -11.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387  -12.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993  -11.7070    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2334  -12.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652  -10.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401  -11.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267  -11.7985    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.3693  -12.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841  -11.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133  -12.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527  -11.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393  -12.3474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7129  -12.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246  -12.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7672  -13.3945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0538  -14.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728  -13.1717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3257  -13.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590  -13.3787    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636  -12.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543  -14.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923  -13.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489  -12.6744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5063  -11.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021  -11.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922  -10.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866  -10.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8908  -11.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6851  -11.8570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006  -12.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341  -13.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605  -13.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  6  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 34 43  1  1  0  0  0
 43 44  2  0  0  0  0
 44 45  4  0  0  0  0
 45 46  4  0  0  0  0
 46 47  4  0  0  0  0
 47 48  4  0  0  0  0
 48 49  1  0  0  0  0
 48 50  4  0  0  0  0
 44 50  4  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 43 52  1  0  0  0  0
M  CHG  1  43   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02912

> <SMILES>
CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)[N+]1=c2ncnc(N)c2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H39N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H7-,25,26,27,28,32,36,37,38,39,40,41,42,43)/p+1/t13-,17+,18-,19+,23+/m0/s1

> <INCHI_KEY>
InChIKey=LWTHRDYFKLLFHX-ZAOFPIILSA-O

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
73.41352019355018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
823.141423115

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C24H40N7O17P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-5.983405293138412

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
823.597

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8758948044497732

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7083408705061429

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8105804732308863

> <JCHEM_POLAR_SURFACE_AREA>
361.17999999999995

> <JCHEM_REFRACTIVITY>
190.17950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-[({hydroxy[hydroxy(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02912

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propionyl Coenzyme A

$$$$


definition_checksum: af5d206488acbd63c966eb37d5c0d688
format: sdf
definition:
  Mrv0541 02231216332D          

 20 20  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02914

> <SMILES>
C\C(C=C)=C/C=C/C(/C)=C/C=C1\C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14+

> <INCHI_KEY>
InChIKey=FWNRILWHNGFAIN-SSHGZYQJSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.410558823464356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
268.219100896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
5.670876343333333

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
268.4363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
96.1928

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02914

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6e)-6-[(2e,4e,6e)-3,7-Dimethylnona-2,4,6,8-Tetraenylidene]-1,5,5-Trimethylcyclohexene

$$$$


name: CK4
definition_checksum: b326b01bdcea2642f94fde833556a682
format: sdf
definition:
CK4
  Mrv0541 02231216332D          

 24 26  0  0  0  0            999 V2000
   -0.6847    4.6848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    3.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    3.8598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    3.8598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -0.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -2.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -2.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -3.1847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -3.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02915

> <SMILES>
CC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(C=C2)C(F)(F)F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)

> <INCHI_KEY>
InChIKey=MEZFDQUDLQCVNX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82635756867748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
350.081301741

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13F3N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
3.989305189333334

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MASS>
350.361

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.067005977752949

> <JCHEM_PKA_STRONGEST_BASIC>
2.687022930224223

> <JCHEM_POLAR_SURFACE_AREA>
50.7

> <JCHEM_REFRACTIVITY>
85.9171

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02915

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Yl]-(4-Trifluoromethyl-Phenyl)-Amine

$$$$


definition_checksum: bd62a82d3ca0baeb4f69ec94c1ff284f
format: sdf
definition:
  Mrv0541 02231216332D          

 23 25  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -5.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -4.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02916

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](COS(N)(=O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=GNZLUJQJDPRUTD-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.11088752391025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
346.0695529

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N6O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-2.610854050666666

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
346.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.494357554696766

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.299797132628404

> <JCHEM_PKA_STRONGEST_BASIC>
4.98844054559849

> <JCHEM_POLAR_SURFACE_AREA>
188.7

> <JCHEM_REFRACTIVITY>
74.72280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02916

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Sulfamate

$$$$


name: NHB
definition_checksum: 10739d1d3944e9f9fbb69cc0c0dee775
format: sdf
definition:
NHB
  Mrv0541 02231216332D          

 26 28  0  0  0  0            999 V2000
   -1.1821    3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    4.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    3.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.4244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.0277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    0.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -2.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -3.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -4.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -3.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -4.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02917

> <SMILES>
CN(C1=CC=C(C=C1)C(=O)NO)S(=O)(=O)C1=CC=C(S1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)

> <INCHI_KEY>
InChIKey=LFGYSFPVLMPUPE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.71666984341785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
389.050397363

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-4-[N-methyl5-(pyridin-2-yl)thiophene-2-sulfonamido]benzamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.2905930046666665

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
389.449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.763849896378638

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.824221384199177

> <JCHEM_PKA_STRONGEST_BASIC>
3.0712000462279616

> <JCHEM_POLAR_SURFACE_AREA>
99.60000000000001

> <JCHEM_REFRACTIVITY>
97.28699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-4-[N-methyl5-(pyridin-2-yl)thiophene-2-sulfonamido]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02917

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide

$$$$


name: ZAR
definition_checksum: f2ea898311499701fbfb7c61c848a1ec
format: sdf
definition:
ZAR
  Mrv0541 02231216332D          

 19 20  0  0  0  0            999 V2000
    0.0542    3.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    2.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    1.7054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    2.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -2.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -3.2446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -2.0071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -1.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02918

> <SMILES>
COC1=C(OC(F)F)C=CC(=C1)C1=NNC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=HJMQDJPMQIHLPB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.948072572393446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
268.065948606

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10F2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(difluoromethoxy)-3-methoxyphenyl]-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.9712982889999995

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
268.2162

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.344960176655436

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5774636808776292

> <JCHEM_POLAR_SURFACE_AREA>
59.92

> <JCHEM_REFRACTIVITY>
63.638700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(difluoromethoxy)-3-methoxyphenyl]-2H-pyridazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02918

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(4-Difluoromethoxy-3-Methoxy-Phenyl)-2h-Pyridazin-3-One

$$$$


