# compounds

definition_checksum: 03b5b6921ee567ed0a2e757ad2f83598
format: sdf
definition:
  Mrv0541 02231215582D          

 15 15  0  0  1  0            999 V2000
    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 N   0  3  2  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
    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
    1.4289   -4.1250    0.0000 C   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
    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 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  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
  9  2  1  6  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
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02099

> <SMILES>
C[N@H+](CCC=C(C)C)[C@@H]1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m0/s1

> <INCHI_KEY>
InChIKey=GGPFTSMJRHEOJG-AWEZNQCLSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.3251741593205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
208.206524837

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C14H26N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R,1R)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
3.5207869069999997

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
208.3629

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.616221446807552

> <JCHEM_POLAR_SURFACE_AREA>
4.44

> <JCHEM_REFRACTIVITY>
81.291

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-azabisabolene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02099

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-azabisabolene

$$$$


definition_checksum: 5cff7ba71e0d27b131d6e6cadfc2bf57
format: sdf
definition:
  Mrv0541 02231215582D          

 13 13  0  0  1  0            999 V2000
    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 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
    0.7144    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  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
   -0.7145    2.0625    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
    0.7145   -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
    1.4290    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
  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  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02100

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=HOVAGTYPODGVJG-PZRMXXKTSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06587684898184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
194.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.2894127143333334

> <ALOGPS_LOGS>
0.65

> <JCHEM_MASS>
194.1825

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200415670112982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21139322915757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083281156967

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
40.67459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methyl D-galactoside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02100

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl alpha-galactoside

$$$$


definition_checksum: 7006a978014d9ac5673e0025584a1280
format: sdf
definition:
  Mrv0541 02231215582D          

 20 22  0  0  1  0            999 V2000
    2.8544    3.3026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    3.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    3.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.2593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4803    1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    0.8920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1034    1.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -0.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749    0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    2.0195    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  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
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  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
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02101

> <SMILES>
NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m1/s1

> <INCHI_KEY>
InChIKey=WAAPEIZFCHNLKK-PELKAZGASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11033385425165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
279.065534028

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10FN3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.681370682666667

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
279.2239

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.034597649972728

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.154507908492352

> <JCHEM_PKA_STRONGEST_BASIC>
-4.90656718507847

> <JCHEM_POLAR_SURFACE_AREA>
110.52

> <JCHEM_REFRACTIVITY>
62.59680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidarestat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02101

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fidarestat(Stereoisomer)

$$$$


definition_checksum: a5ba6e55663ea6458ba300ee64c2c44d
format: sdf
definition:
  Mrv0541 02231215582D          

 40 44  0  0  1  0            999 V2000
   -1.1153   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1985   -1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    1.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -0.8337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3281   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.9567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8518   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -1.6711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6222   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3744   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -2.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -3.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952   -5.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -5.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -4.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098   -2.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5868   -3.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -1.3925    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
  7  8  1  1  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 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  2  0  0  0  0
 22 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
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 27 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  6  0  0  0
  4 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02102

> <SMILES>
NC1=CC(CN2C(O)N(CC3=CC(N)=CC=C3)[C@@H](CC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2CC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
InChIKey=XGWVVCFTECTRQS-YDPTYEFTSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
58.60728217772999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
538.294391102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H38N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
4.736257424333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
538.6798

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.269772270422536

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899597984845164

> <JCHEM_PKA_STRONGEST_BASIC>
6.7181393799633105

> <JCHEM_POLAR_SURFACE_AREA>
119.21

> <JCHEM_REFRACTIVITY>
161.19599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,6S,7S)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-1,3-diazepane-2,5,6-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02102

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DMP450

$$$$


name: CDY
definition_checksum: 1983ccdb0a258b4987d66ecd23d28dd0
format: sdf
definition:
CDY
  Mrv0541 02231215582D          

 20 22  0  0  0  0            999 V2000
   -0.7016    3.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    1.6363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0804    0.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    0.3014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1496   -0.4832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345   -1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -1.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -0.3256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -0.3256    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -1.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495   -2.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    1.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722    0.2101    0.0000 H   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
  3  5  1  0  0  0  0
  3 19  1  6  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7 20  1  6  0  0  0
  8  9  1  0  0  0  0
  8 12  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
 11 17  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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02103

> <SMILES>
[H][C@@]1(CO)CC[C@@]([H])(O1)N1C=NC2=C1N=C(Cl)N=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=FNLILOONPKMGST-NTSWFWBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.86749640782174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
269.06795236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12ClN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)oxolan-2-yl]methanol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.42687730166666604

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
269.688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.08703835544229

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.672592375556064

> <JCHEM_PKA_STRONGEST_BASIC>
1.3277679338301316

> <JCHEM_POLAR_SURFACE_AREA>
99.08

> <JCHEM_REFRACTIVITY>
66.38959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chlorodideoxyadenosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02103

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Chlorodideoxyadenosine

$$$$


name: CO4
definition_checksum: 08ad3c696b3390e953558955a5f8eebe
format: sdf
definition:
CO4
  Mrv0541 02231215582D          

 28 30  0  0  0  0            999 V2000
   -4.1824   -2.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -1.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -2.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -2.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044   -0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    2.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    2.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    1.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.2147    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 12  1  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
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02104

> <SMILES>
COC1=CC(=CC(OC)=C1OC)N(C)CC1=C(C)C2=C(N)N=C(N)N=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)

> <INCHI_KEY>
InChIKey=PEGMMEYCSOZKIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.40205576100207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
384.190988664

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.020710878

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
384.4323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.059938116122282

> <JCHEM_PKA_STRONGEST_BASIC>
3.891228420148664

> <JCHEM_POLAR_SURFACE_AREA>
121.64

> <JCHEM_REFRACTIVITY>
111.3487

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02104

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine

$$$$


definition_checksum: b07a9486b6619128a16775f7c2a55d57
format: sdf
definition:
  Mrv0541 02231215582D          

 14 14  0  0  0  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  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  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 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  5  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  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  4   9   1  10  -1  12   1  13  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02105

> <SMILES>
OC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H

> <INCHI_KEY>
InChIKey=VDCDWNDTNSWDFJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.389681486859555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
200.00693587

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dinitrobenzene-1,2-diol

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.2460835513333333

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
200.1058

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.979424082631887

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.384927669374355

> <JCHEM_PKA_STRONGEST_BASIC>
-6.472067423103327

> <JCHEM_POLAR_SURFACE_AREA>
132.1

> <JCHEM_REFRACTIVITY>
44.6692

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dinitrocatechol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02105

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Dinitrocatechol

$$$$


definition_checksum: c047385146f319c1137ec434ee7d3315
format: sdf
definition:
  Mrv0541 02231215582D          

 31 33  0  0  1  0            999 V2000
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 Br  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
   -2.1434   -2.8875    0.0000 O   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 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 O   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  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
    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
    2.8579   -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
    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
    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
   -3.5724   -3.7125    0.0000 Br  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
  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  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
  9 10  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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 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  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
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02106

> <SMILES>
OC(O)CC1=CC(Br)=C(OC2=CC=C(O)C(=C2)[C@@H](O)NCCC2=CC=CC=C2)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2/t23-/m1/s1

> <INCHI_KEY>
InChIKey=KIRQJXNQGZAKGR-HSZRJFAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.3741119393795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
550.994298145

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H23Br2NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,5-dibromo-4-{4-hydroxy-3-[(R)-hydroxy[(2-phenylethyl)amino]methyl]phenoxy}phenyl)ethane-1,1-diol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.3025352673462

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
553.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.361780045514369

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.693246432395943

> <JCHEM_PKA_STRONGEST_BASIC>
9.732003467238167

> <JCHEM_POLAR_SURFACE_AREA>
102.18

> <JCHEM_REFRACTIVITY>
125.88200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dibromo-4-{4-hydroxy-3-[(R)-hydroxy[(2-phenylethyl)amino]methyl]phenoxy}phenyl)ethane-1,1-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02106

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[3,5-Dibromo-4-(4-Hydroxy-3-Phenethylcarbamoyl-Phenoxy)-Phenyl]-Acetic Acid

$$$$


definition_checksum: 126173457612be4514a698db69168fa8
format: sdf
definition:
  Mrv0541 02231215582D          

  7  6  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   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
    0.0000    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  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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  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  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02107

> <SMILES>
CC(C)C[C@@H](C)N

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=UNBMPKNTYKDYCG-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.336904252120647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
101.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-methylpentan-2-amine

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.4020342703333337

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
101.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.423289678910429

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
32.7598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-methylpentan-2-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02107

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Leucine - Reduced Carbonyl

$$$$


definition_checksum: fe98543811d0f593c4fcfb1eb755db97
format: sdf
definition:
  Mrv0541 02231215582D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 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  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02108

> <SMILES>
NCC=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2

> <INCHI_KEY>
InChIKey=AXQVKDQRBAXYBP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.285312202496909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
58.053098202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminoethan-1-amine

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-1.293430296

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
58.0824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.133718361676992

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
27.549999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02108

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Aminoethanimidic Acid

$$$$


definition_checksum: 5121745318caf1ebb82a156cd9eca08e
format: sdf
definition:
  Mrv0541 02231215582D          

  8  7  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    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
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   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 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
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02109

> <SMILES>
ON(CC(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)

> <INCHI_KEY>
InChIKey=URJHVPKUWOUENU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.374774547847792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
119.021857653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(N-hydroxyformamido)acetic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.3805093893333331

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MASS>
119.0761

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.168496451088162

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.27609728888561

> <JCHEM_PKA_STRONGEST_BASIC>
-5.946876049525412

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
22.721300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hadacidin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02109

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hadacidin

$$$$


definition_checksum: 632c4e9e49e063539425c7ac87ca7244
format: sdf
definition:
  Mrv0541 02231215582D          

 43 50  0  0  1  0            999 V2000
    1.0008    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.4486    0.0000 C   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
    3.9188    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3499    0.0000    0.0000 Co  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
    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  3  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  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
    3.1322   -4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -5.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -4.6179    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
    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
    7.1183    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.3519    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    1.3945    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  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  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
 13 12  1  6  0  0  0
 13 14  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
 17 18  2  0  0  0  0
 13 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
  3 22  1  0  0  0  0
 13 22  1  0  0  0  0
 21 23  2  0  0  0  0
  2 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
 26 28  2  0  0  0  0
 19 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  0  0  0  0
 32 34  2  0  0  0  0
 29 35  2  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  2  0  0  0  0
 11 43  1  0  0  0  0
M  CHG  2  12   1  18   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02110

> <SMILES>
CC1=C(C=C)C2=CC3=[N+]4C(=CC5=C(C)C(CCC(O)=O)=C6C=C7C(CCC(O)=O)=C(C)C8=[N+]7[Co@]4(N2C1=C8)N56)C(C=C)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
InChIKey=XKAUCPKZLCNDIC-RGGAHWMASA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
68.21882742333278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
619.175555726

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C34H32CoN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
1.3870516170565086

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MASS>
619.5755

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8799992342619603

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.277319983008136

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
169.76940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02110

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Protoporphyrin Ix Containing Co

$$$$


definition_checksum: 50ab80922a51bde31343498c1815d854
format: sdf
definition:
  Mrv0541 02231215582D          

  9  9  0  0  0  0            999 V2000
    2.1913    1.6913    0.0000 O   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
    2.6329    0.3323    0.0000 O   0  0  0  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 O   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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02111

> <SMILES>
OC(=O)C1=CON=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=JLPHBZYAQYOJND-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.822227669116543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
129.006207589

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H3NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-1,2-oxazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.936266332

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MASS>
129.0709

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.621219889448659

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.819193420833949

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0052623637183467

> <JCHEM_POLAR_SURFACE_AREA>
83.56

> <JCHEM_REFRACTIVITY>
27.050599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1,2-oxazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02111

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxyisoxazole-4-Carboxylic Acid

$$$$


definition_checksum: adea74ffa27ee682a24d380b15f00c39
format: sdf
definition:
  Mrv0541 02231215582D          

 37 42  0  0  0  0            999 V2000
    7.7825   -1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206   -2.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235   -1.0837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    4.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    4.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    6.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    6.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    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  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
  7 10  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
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 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
 20 21  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 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 17 32  1  0  0  0  0
 32 33  2  0  0  0  0
 14 33  1  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>
DB02112

> <SMILES>
CC(=N)N1CCC(CC1)OC1=CC=C2C(=C1)N(CC1=CC=C3C=CC(=CC3=C1)C(N)=N)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)

> <INCHI_KEY>
InChIKey=DZLGSWPXZYDHBD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.47754837265726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
489.252860639

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H31N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-({2-[(1-ethanimidoylpiperidin-4-yl)oxy]-9H-carbazol-9-yl}methyl)naphthalene-2-carboximidamide

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.207070815666666

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
489.6107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.450704667065496

> <JCHEM_POLAR_SURFACE_AREA>
91.12

> <JCHEM_REFRACTIVITY>
170.15969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({2-[(1-ethanimidoylpiperidin-4-yl)oxy]carbazol-9-yl}methyl)naphthalene-2-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02112

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zk-806450

$$$$


name: 5287547
definition_checksum: 1e6df000740811c4d6ea4b63827d4ddd
format: sdf
definition:
5287547
  Mrv0541 02231215582D          

 10 11  0  0  0  0            999 V2000
    3.8597    0.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02113

> <SMILES>
CC1=C2NC=NC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)

> <INCHI_KEY>
InChIKey=SYMHUEFSSMBHJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.9765298674699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
134.059246212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-7H-purine

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.20763163766666662

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MASS>
134.1386

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83594706213868

> <JCHEM_PKA_STRONGEST_BASIC>
4.54921194771139

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
37.79709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-purine, 6-methyl-

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02113

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Methylpurine

$$$$


definition_checksum: 8fa5e11e3b15f824ff6bba9992c406db
format: sdf
definition:
  Mrv0541 02231215582D          

 10 10  0  0  0  0            999 V2000
    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 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   -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
    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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02114

> <SMILES>
CC(C)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3

> <INCHI_KEY>
InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.299833783752185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
135.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(propan-2-yl)aniline

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.3893290126666664

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
135.2062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.871695253489093

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
44.949200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
para-isopropylaniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02114

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Para-Isopropylaniline

$$$$


name: DZN
definition_checksum: 56cba3c96236adcebefcdb95e0aa50ca
format: sdf
definition:
DZN
  Mrv0541 02231215582D          

 35 38  0  0  0  0            999 V2000
   -4.5367    0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    0.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3933    1.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    0.0050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8223   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -0.4075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3933   -1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    0.0050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9644   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    0.8300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9644    1.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    1.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    1.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -0.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -0.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789    1.4140    0.0000 H   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
  3  5  1  0  0  0  0
  3 31  1  6  0  0  0
  4 11  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 32  1  1  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 33  1  6  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 34  1  1  0  0  0
 11 12  1  1  0  0  0
 11 35  1  6  0  0  0
 12 13  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  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  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 30  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02115

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.41186383457865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
416.110732238

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20O9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.4623696180000001

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
416.3781

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200366220091057

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962957785279055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
101.8464

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02115

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Daidzin

> <SYNONYMS>
7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one

$$$$


name: OLO
definition_checksum: 3dab0f6dad1dde5a6f618a75fd957d4b
format: sdf
definition:
OLO
  Mrv0541 02231215582D          

 22 24  0  0  0  0            999 V2000
   -1.9629    1.3117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -0.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    0.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    1.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    3.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -1.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  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
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02116

> <SMILES>
CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)

> <INCHI_KEY>
InChIKey=GTVPOLSIJWJJNY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.851099672165084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
298.154209228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.1803026716666667

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
298.343

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.906625769718463

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.847290985093185

> <JCHEM_PKA_STRONGEST_BASIC>
5.626993994549957

> <JCHEM_POLAR_SURFACE_AREA>
87.89

> <JCHEM_REFRACTIVITY>
88.03410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olomoucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02116

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Olomoucine

$$$$


name: CP8
definition_checksum: a2673bc1c977af686582f8f522891d90
format: sdf
definition:
CP8
  Mrv0541 02231215582D          

 27 30  0  0  0  0            999 V2000
   -1.8244   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -2.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.4447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -1.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -0.6197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3190    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    0.6178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    3.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -0.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
 13 10  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  6  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02118

> <SMILES>
[H][C@@]1(CN(CC2=CC=CC=C2)C(=O)CO1)C1=CC2=C(C=C1)N(C)S(=O)(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1

> <INCHI_KEY>
InChIKey=CIUMOGWIMXNXSQ-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40830984824192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
372.114377828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2S)-4-benzyl-5-oxomorpholin-2-yl]-1-methyl-1,3-dihydro-2$l^{6},1-benzothiazole-2,2-dione

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.0803623893333332

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
372.438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.721005538103384

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.85874765169839

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2461594999838015

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
97.89740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2S)-4-benzyl-5-oxomorpholin-2-yl]-1-methyl-3H-2$l^{6},1-benzothiazole-2,2-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02118

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CP-271485

$$$$


definition_checksum: 52e853c689186d0e8384c2da782081a1
format: sdf
definition:
  Mrv0541 02231215582D          

 14 15  0  0  0  0            999 V2000
   -1.4289   -1.6500    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   -1.6500    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   -0.4125    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
    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
    2.8579    0.8250    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   -1.6500    0.0000 N   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 O   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  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  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02119

> <SMILES>
NC1=NC2=C(N=C(CO)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)

> <INCHI_KEY>
InChIKey=CQQNNQTXUGLUEV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.400015811514663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
195.075624557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(hydroxymethyl)-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.8859297996666662

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
195.1787

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.699329932696866

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.914468465848525

> <JCHEM_PKA_STRONGEST_BASIC>
3.8970166165596707

> <JCHEM_POLAR_SURFACE_AREA>
112.1

> <JCHEM_REFRACTIVITY>
57.856899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(hydroxymethyl)-7,8-dihydro-3H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02119

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxymethyl-7,8-Dihydropterin

$$$$


definition_checksum: 6f80f64e1c98462f7c6f14fb6408f5c1
format: sdf
definition:
  Mrv0541 02231215582D          

 12 12  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  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 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  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  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
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02120

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6+,7-/m0/s1

> <INCHI_KEY>
InChIKey=XPHOBMULWMGEBA-WNJXEPBRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.822595264809273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
175.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-3.138415776333333

> <ALOGPS_LOGS>
0.29

> <JCHEM_MASS>
175.1824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.906014912644938

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.832338273601788

> <JCHEM_PKA_STRONGEST_BASIC>
8.304374878755935

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
41.882799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02120

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol

$$$$


definition_checksum: ea57b657d61da80e7037cb7ca69d70ee
format: sdf
definition:
  Mrv0541 02231215582D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   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  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 N   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
  4  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02121

> <SMILES>
CCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)

> <INCHI_KEY>
InChIKey=DNSISZSEWVHGLH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.611627271998477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
87.068413915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanamide

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.11481618399999992

> <ALOGPS_LOGS>
0.39

> <JCHEM_MASS>
87.1204

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.96057135799396

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8677398564753654

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
23.693800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyramide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02121

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Butyramide

$$$$


name: IAP
definition_checksum: a5432ae7cc43fa5b2958d008b531eab7
format: sdf
definition:
IAP
  Mrv0541 02231215582D          

 14 14  0  0  0  0            999 V2000
    1.8977    0.3086    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -0.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977    1.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602    0.3086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -0.1039    0.0000 I   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  9  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02122

> <SMILES>
OB(O)C1=CC=CC(NC(=O)CI)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)

> <INCHI_KEY>
InChIKey=LMHXPDZPXBIIEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.935123071629594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
304.972017045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9BINO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-iodoacetamido)phenyl]boronic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
2.0305

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
304.877

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.955672878183716

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.680061901813662

> <JCHEM_PKA_STRONGEST_BASIC>
-5.431467424777595

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
58.5503

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-iodoacetamido)phenylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02122

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-iodo-acetamido phenylboronic acid

$$$$


definition_checksum: f033fe9aa0be9f92306e870b4c75341a
format: sdf
definition:
  Mrv0541 02231215592D          

 32 35  0  0  1  0            999 V2000
   -1.7029    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2739    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4405   -0.1960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550    0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1550    1.0415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    2.1214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9396    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4173   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1318   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -1.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1550   -1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -1.0210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0830    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    2.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409    2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14  7  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 11  6  1  1  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  6  0  0  0
 25  5  1  0  0  0  0
  5 10  1  1  0  0  0
  5  1  1  0  0  0  0
 20  9  1  0  0  0  0
  6  7  1  0  0  0  0
  9  8  1  0  0  0  0
  4 23  1  0  0  0  0
 25  3  1  6  0  0  0
 25  4  1  0  0  0  0
  2  1  1  0  0  0  0
 21  3  1  0  0  0  0
 21  2  1  0  0  0  0
 14 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  1  0  0  0
 19 18  1  6  0  0  0
 21 22  1  6  0  0  0
 23 24  1  6  0  0  0
 26 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02123

> <SMILES>
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1

> <INCHI_KEY>
InChIKey=GHCZAUBVMUEKKP-GYPHWSFCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.08133592532526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
449.314123491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H43NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.608022284

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
449.6233

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.791653018199973

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.773307537576899

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2921848801328769

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
122.07729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chenodeoxycholylglycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02123

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycochenodeoxycholic Acid

$$$$


definition_checksum: 433dda1be6db9f8106a6350c70a4b415
format: sdf
definition:
  Mrv0541 02231215592D          

 11 11  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 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 C   0  0  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
    1.4289    2.4750    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  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02124

> <SMILES>
N[C@H]1[C@H](O)C=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=XBTXTLKLSHACSS-PHDIDXHHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.681754064194628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
155.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.1421392202788847

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MASS>
155.1513

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.16827400260302

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.770027125264067

> <JCHEM_PKA_STRONGEST_BASIC>
9.384726129676254

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
40.218900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02124

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,3s)-Trans-2,3-Dihydro-3-Hydroxyanthranilic Acid

$$$$


definition_checksum: 2adebe2566abcaf852858f0cdbd84cf8
format: sdf
definition:
  Mrv0541 02231215592D          

 11 13  0  0  0  0            999 V2000
   -0.4806   -2.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  5 11  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  2 10  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
  7  6  1  1  0  0  0
 10 11  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02125

> <SMILES>
O=C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+

> <INCHI_KEY>
InChIKey=IYKFYARMMIESOX-SPJNRGJMSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.73105628616798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
150.10446507

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,3r,5r,7r)-adamantan-2-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.2207532086666673

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
150.2176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.476045819031389

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.8892

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adamantanone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02125

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adamantanone

$$$$


name: CIN
definition_checksum: d4f803a11ea225724e57f7ede1155f59
format: sdf
definition:
CIN
  Mrv0541 02231215592D          

 14 14  0  0  0  0            999 V2000
    0.1663    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242    0.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    1.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -0.6161    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
  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02126

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+

> <INCHI_KEY>
InChIKey=HAEJSGLKJYIYTB-ZZXKWVIFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.7512207320326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
192.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-carboxyeth-1-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.7936691679999996

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
192.1681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.261988600714909

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.51522278346348

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
50.316100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carboxycinnamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02126

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Carboxycinnamic Acid

$$$$


name: DII
definition_checksum: b4c7cf4da79fb2e1191e5095e723db7d
format: sdf
definition:
DII
  Mrv0541 02231215592D          

 11 10  0  0  0  0            999 V2000
    0.0700    0.1215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -0.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02127

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3

> <INCHI_KEY>
InChIKey=WOAFDHWYKSOANX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.512440909858785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
180.091530922

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H17O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(propan-2-yl) methylphosphonate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.4083941233333332

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
180.1818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9011352421306835

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
44.477399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisopropyl methylphosphonate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylphosphonic Acid Diisopropyl Ester

$$$$


definition_checksum: caeb0c291c24d08cc8051ff555193f0a
format: sdf
definition:
  Mrv0541 02231215592D          

 35 37  0  0  1  0            999 V2000
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  2  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
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    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
    5.0013   -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
    7.1447   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    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  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
 12 13  2  0  0  0  0
  8 13  1  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  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
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02128

> <SMILES>
OCC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=QCUBCTPTNWPFBC-BJKOFHAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.880195814114415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
475.210721053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-3-ylmethyl N-[(1R)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
3.0993069943333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
475.5363

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.386895062195059

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.417803911402089

> <JCHEM_PKA_STRONGEST_BASIC>
4.722634640636433

> <JCHEM_POLAR_SURFACE_AREA>
117.62

> <JCHEM_REFRACTIVITY>
130.4101

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridin-3-ylmethyl N-[(1R)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02128

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[1-(3-Hydroxy-2-Oxo-1-Phenethyl-Propylcarbamoyl)2-Phenyl-Ethyl]-Carbamic Acid Pyridin-4-Ylmethyl Ester

$$$$


definition_checksum: b02fc60ddc0d6ca1337bc6fe31c2489b
format: sdf
definition:
  Mrv0541 02231215592D          

 11 11  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 O   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 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
    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 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
    1.4289    0.8250    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  2  0  0  0  0
  6  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
  4 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02129

> <SMILES>
OC(=O)[C@@H]1CC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=UFIVEPVSAGBUSI-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.022423752549713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
158.03275669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-1.5232681353333333

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MASS>
158.1121

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.746806180491776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2849203199118633

> <JCHEM_PKA_STRONGEST_BASIC>
-8.186843445720307

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
31.575400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroorotic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydroorotic Acid

$$$$


definition_checksum: b385f66d9bfff7ad1b0a03dc1523e5e5
format: sdf
definition:
  Mrv0541 02231215592D          

 12 12  0  0  0  0            999 V2000
    2.1434    2.0625    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
    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 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   -1.6500    0.0000 O   0  5  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  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02130

> <SMILES>
COC1=CC(=CC=C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1

> <INCHI_KEY>
InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.341239628940624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
167.034433712

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C8H7O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.1695921366666666

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MASS>
167.1388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.135539077333167

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.155416072405769

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901377890748089

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
52.595400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02130

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxy-3-Methoxybenzoate

$$$$


definition_checksum: 0ffc96365ff1abcd791bb48af5699ae0
format: sdf
definition:
  Mrv0541 02231215592D          

 11 10  0  0  1  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  2  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 N   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
  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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02131

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=YWFHDUFNGSJLTL-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.696960368727346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
157.146664235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H19NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S)-octan-2-yl]formamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.2188690639999997

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
157.2533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.792317686196885

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19594707365675867

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
46.967499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-1-methylheptylformamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02131

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-1-Methylheptylformamide

$$$$


name: ZES
definition_checksum: 788eabf09425052994fa29cecbf4348a
format: sdf
definition:
ZES
  Mrv0541 02231215592D          

 26 28  0  0  0  0            999 V2000
   -2.1681   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -0.1524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    1.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    1.0851    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -1.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -1.3899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -3.8649    0.0000 Br  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  7  1  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
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02132

> <SMILES>
OC(=O)CN1C(=O)N(CC2=C(F)C=C(Br)C=C2)C(=O)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)

> <INCHI_KEY>
InChIKey=SXONDGSPUVNZLO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.50047768093748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
439.957475409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11BrClFN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl}acetic acid

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.552645375666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
441.636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4126523669566553

> <JCHEM_PKA_STRONGEST_BASIC>
-7.433390818808574

> <JCHEM_POLAR_SURFACE_AREA>
77.92

> <JCHEM_REFRACTIVITY>
95.12989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxoquinazolin-1-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02132

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[3-(4-Bromo-2-Fluoro-Benzyl)-7-Chloro-2,4-Dioxo-3,4-Dihydro-2h-Quinazolin-1-Yl]-Acetic Acid

$$$$


definition_checksum: 07789b06114470c901cf4d48dd1e8f15
format: sdf
definition:
  Mrv0541 02231215592D          

 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
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  -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
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  -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
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  -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
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   -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>
DB02133

> <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>
DB02133

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chlorophyll A

$$$$


definition_checksum: b535c23e2f6ef9dd51cf365dc693518c
format: sdf
definition:
 
  Mrv0541 02231215592D          

 11 12  0  0  0  0            999 V2000
   14.2313   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888   -9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888  -10.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -10.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4175  -10.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02134

> <SMILES>
O=C1NC2=C(NC=N2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

> <INCHI_KEY>
InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.70210977018667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
152.033425392

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.20706379166666647

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MASS>
152.1109

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.766811632389617

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.954237880526347

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7029128013721097

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
36.9219

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02134

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Xanthine

$$$$


definition_checksum: a086b3a5c62f7be048343d99688d688a
format: sdf
definition:
  Mrv0541 02231215592D          

 30 31  0  0  1  0            999 V2000
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   -3.4435   -0.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1080    0.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -0.8885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2941   -1.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -0.8023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8025   -0.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -1.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522   -2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730   -1.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -2.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3780    1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9388   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.3990    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  1  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02135

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCCOP(O)(O)=O)C2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10+/m0/s1

> <INCHI_KEY>
InChIKey=VBXZSBKAJFXURR-QXFUBDJGSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.02513329345453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
454.11009411

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23N4O11P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}butoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.914293275666667

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
454.3264

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.806915454344221

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8051772758703049

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.42999999999995

> <JCHEM_REFRACTIVITY>
106.27699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}butoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02135

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Butyl Dihydrogen Phosphate

$$$$


definition_checksum: 0e10cc46db0d7da3104d839cd5acaf25
format: sdf
definition:
  Mrv0541 02231215592D          

 52 53  0  0  1  0            999 V2000
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -1.4289   -4.1250    0.0000 N   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
    0.0000   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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 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
    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
   -1.4289   -2.4750    0.0000 C   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
   -1.4289   -1.6500    0.0000 O   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
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  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
 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
 14 19  1  0  0  0  0
 17 20  1  6  0  0  0
 20 21  1  6  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 11 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 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  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02136

> <SMILES>
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC1=C(N[C@@H](SC1)[C@@H](NC(=O)CC1=CC=CC=C1)C(O)=O)C(O)=O)NC(=O)CC[C@@H](NC(C)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t15-,16-,20-,21-,25-,28+/m1/s1

> <INCHI_KEY>
InChIKey=PEUIVMLYMKXUBF-ITDGDZGASA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
74.17025783780532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
750.25305615

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H42N6O13S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(S)-carboxy(2-phenylacetamido)methyl]-5-[(3R)-3-[(4R)-4-carboxy-4-acetamidobutanamido]-3-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}propyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-1.998595290666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
750.773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.544033203119399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1101176319603545

> <JCHEM_POLAR_SURFACE_AREA>
306.73

> <JCHEM_REFRACTIVITY>
179.80020000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalosporin analog

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02136

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cephalosporin Analog

$$$$


name: 25202532
definition_checksum: 35241e705e80ea09b8d20386558b0757
format: sdf
definition:
25202532
  Mrv0541 02231215592D          

 27 30  0  0  1  0            999 V2000
    7.2245    1.8173    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    1.7255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665    1.0665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330   -1.9205    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372   -0.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445   -1.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    2.1469    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1352    2.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0215   -2.3216    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9320   -2.6090    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7341   -1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349   -0.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -0.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6476   -0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 25  1  0  0  0  0
  9 26  2  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 15 27  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
M  CHG  3   7  -1  10  -1  11  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02137

> <SMILES>
NC1=NC(=O)C2=C(NC3OC(COP([O-])([O-])=O)C4=C(S[Mo]([O-])(=O)S4)C3N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;-1/p-4

> <INCHI_KEY>
InChIKey=UCICVTHYJCEWTJ-UHFFFAOYSA-J

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11179851249913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
520.876248059

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_FORMULA>
C10H10MoN5O8PS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-7,13-dioxo-16-[(phosphonatooxy)methyl]-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),5,11(15)-trien-13-olate

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-3.051854351869629

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
519.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.244999654820512

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.190899329680689

> <JCHEM_PKA_STRONGEST_BASIC>
3.132786947559369

> <JCHEM_POLAR_SURFACE_AREA>
213.32000000000002

> <JCHEM_REFRACTIVITY>
97.6107

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-7,13-dioxo-16-[(phosphonatooxy)methyl]-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),5,11(15)-trien-13-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02137

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Molybdenum Cofactor

$$$$


name: EBP
definition_checksum: 556b7c969edb6b756e6d14397058097e
format: sdf
definition:
EBP
  Mrv0541 02231215592D          

 16 16  0  0  0  0            999 V2000
    0.3294   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.3776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -0.2057    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
  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  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02138

> <SMILES>
CCOP(=O)(CC1=CC=C(C)C=C1)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3

> <INCHI_KEY>
InChIKey=QKGBKPZAXXBLJE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.779833386044466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
242.107180986

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl [(4-methylphenyl)methyl]phosphonate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.839499715333334

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
242.2512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.958704149947488

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
65.4174

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl (4-methylphenyl)methylphosphonate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02138

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diethyl 4-Methylbenzylphosphonate

$$$$


name: R04
definition_checksum: 12abb9992f6dde2504a52a8f09d11b7c
format: sdf
definition:
R04
  Mrv0541 02231215592D          

 28 30  0  0  0  0            999 V2000
   -5.4744   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7600   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    1.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    2.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -1.2539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    0.6745    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    2.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.4289    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
  4 28  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  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
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  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
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02139

> <SMILES>
CN(CC=C)C\C=C\COC1=CC2=C(C=C1F)C(=NN2C)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+

> <INCHI_KEY>
InChIKey=YDWPQZUWZDRRSE-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.842829899626146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
443.100853225

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23BrFN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.483952756666666

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MASS>
444.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.556585019873019

> <JCHEM_POLAR_SURFACE_AREA>
30.29

> <JCHEM_REFRACTIVITY>
127.8561

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methylindazol-6-yl]oxy}but-2-en-1-yl](methyl)prop-2-en-1-ylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02139

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine

$$$$


name: C48
definition_checksum: c8525da65a4b0f102bf452d58c3b3b42
format: sdf
definition:
C48
  Mrv0541 02231215592D          

 31 32  0  0  0  0            999 V2000
   -1.2804    1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    1.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -1.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    0.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    0.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    1.9130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -0.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8378   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -3.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104    2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -0.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
 13  5  1  6  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  2  0  0  0  0
  8 30  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
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 31  1  1  0  0  0
 14 15  1  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
 18 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02140

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)C(=O)CC(=O)NCCC1=NC=CC=C1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=ZPFPZRVOBBMZMP-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.48670430866291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
410.19540534

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-(dimethylcarbamoyl)-2-phenylethyl]-2-oxo-N'-[2-(pyridin-2-yl)ethyl]butanediamide

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.9603380563333326

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
410.4662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.46833069878192

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.961539146681739

> <JCHEM_PKA_STRONGEST_BASIC>
4.543506099607125

> <JCHEM_POLAR_SURFACE_AREA>
108.47

> <JCHEM_REFRACTIVITY>
111.2176

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-(dimethylcarbamoyl)-2-phenylethyl]-2-oxo-N'-[2-(pyridin-2-yl)ethyl]butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02140

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide

$$$$


name: 4BT
definition_checksum: f065fa13e5ea004187ba925b3baaa102
format: sdf
definition:
4BT
  Mrv0541 02231215592D          

 18 18  0  0  0  0            999 V2000
    1.7901    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -2.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -1.4211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -2.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.4664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    0.2289    0.0000 N   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  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  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
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02141

> <SMILES>
NC(=N)SCCC1=CC=C(CCSC(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)

> <INCHI_KEY>
InChIKey=FZWGDUUJDZCYJR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.16563448713808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
282.097287976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
2.67238789

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
282.428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.88568174891395

> <JCHEM_POLAR_SURFACE_AREA>
99.74000000000001

> <JCHEM_REFRACTIVITY>
102.73419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanylmethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02141

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

$$$$


definition_checksum: b2251b5e2a377f1e5bebaf046e4ddcaf
format: sdf
definition:
  Mrv0541 02231215592D          

 16 16  0  0  0  0            999 V2000
    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 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
   -0.7145   -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
   -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
   -2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    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 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
  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
 12 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02142

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.136769757122927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
248.056208048

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13N2O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-2.224020327902724

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
248.173

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.741764979854414

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.741758989964274

> <JCHEM_PKA_STRONGEST_BASIC>
10.111874163071498

> <JCHEM_POLAR_SURFACE_AREA>
125.9

> <JCHEM_REFRACTIVITY>
56.63570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02142

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyridoxamine-5'-Phosphate

$$$$


definition_checksum: b509722b76a16105d29706e39abf6110
format: sdf
definition:
  Mrv0541 02231215592D          

  8  7  0  0  0  0            999 V2000
   -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
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   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
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02143

> <SMILES>
CC(C)NC(=N)NO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)

> <INCHI_KEY>
InChIKey=OITVEDMMUMUWTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.28445667690113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
117.090211989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-(propan-2-yl)guanidine

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.12419503066666647

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
117.1496

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.81966896835532

> <JCHEM_PKA_STRONGEST_BASIC>
10.7692058372102

> <JCHEM_POLAR_SURFACE_AREA>
68.14

> <JCHEM_REFRACTIVITY>
52.05820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-isopropylguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02143

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Isopropyl-N'-Hydroxyguanidine

$$$$


definition_checksum: 14a45fc805f68669c811df614ac09f2b
format: sdf
definition:
  Mrv0541 02231216002D          

 57 57  0  0  1  0            999 V2000
  -14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   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
   -5.7158   -3.3000    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   -3.3000    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   -4.5375    0.0000 O   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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  1  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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  5  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   -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
    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  1  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
    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 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
    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 O   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
    1.4289   -3.3000    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   -3.3000    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   -3.3000    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   -3.3000    0.0000 C   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
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    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
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    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
  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  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  0  0  0  0
 15 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
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 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
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 20 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  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 49  2  0  0  0  0
 49 50  1  0  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  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  CHG  1  24  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02144

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41+,42-,43-/m0/s1

> <INCHI_KEY>
InChIKey=PDLAMJKMOKWLAJ-KGUAWZMVSA-M

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
98.82639224485072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
835.533654158

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C43H80O13P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-{[(S)-((1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato)]oxy}propan-2-yl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
7.33

> <JCHEM_LOGP>
9.521271563333336

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MASS>
836.0613

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462032856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
212.33999999999997

> <JCHEM_REFRACTIVITY>
219.76470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-{[(S)-((1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato)]oxy}propan-2-yl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02144

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Diacyl-Sn-Glycero-3-Phosphoinositol

$$$$


definition_checksum: 746a31aabbfd57aa70c0294c7c78a9d0
format: sdf
definition:
  Mrv0541 02231216002D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  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
    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 C   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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02145

> <SMILES>
CCCCO

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

> <INCHI_KEY>
InChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.214856371458051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
74.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-1-ol

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.805321946

> <ALOGPS_LOGS>
0.33

> <JCHEM_MASS>
74.1216

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.954258074443697

> <JCHEM_PKA_STRONGEST_BASIC>
-1.944007518238327

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.1349

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butan-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02145

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Butan-1-Ol

$$$$


definition_checksum: 592975f4bb1962e5705c63aff49257af
format: sdf
definition:
  Mrv0541 02231216002D          

 33 33  0  0  1  0            999 V2000
   15.4204   -6.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6103   -6.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403   -6.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5301   -5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900   -6.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799   -6.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   -6.9607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099   -7.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7200   -7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698   -8.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099   -5.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799   -4.1543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698   -3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0997   -3.2189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2896   -3.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0195   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596   -1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9394   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.1921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5891   -1.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993    0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4499   -2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698   -1.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9099   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6398   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8297   -0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1799    0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2601   -5.0898    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  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
  6 11  2  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  0  0  0  0
 15 16  1  1  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  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 30 32  2  0  0  0  0
 12 33  2  0  0  0  0
  4 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02146

> <SMILES>
CCNC1=NC(NC(C)C)=NC(SC[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11+/m0/s1

> <INCHI_KEY>
InChIKey=WDLCRTLULMGVMR-WDEREUQCSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
48.94356260952033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
486.200901422

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H30N8O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-6.018046251215922

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
486.546

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.3436584380949594

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.907124713568048

> <JCHEM_PKA_STRONGEST_BASIC>
9.311170857222267

> <JCHEM_POLAR_SURFACE_AREA>
221.54999999999995

> <JCHEM_REFRACTIVITY>
124.29629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02146

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Atrazine Glutathione Conjugate

$$$$


definition_checksum: 2820bb899e07a060d1767b68eba90eab
format: sdf
definition:
  Mrv0541 02231216002D          

 16 16  0  0  0  0            999 V2000
    2.7283   -0.0897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    0.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -1.3199    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -0.0897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.1449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4981    2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    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  2  0  0  0  0
  5  8  1  0  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  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
 13 16  1  0  0  0  0
  2 16  1  0  0  0  0
M  CHG  4   1  -1   6  -1  10  -1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02147

> <SMILES>
[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/12O.4V/q;;;;;;;;4*-1;;;;

> <INCHI_KEY>
InChIKey=ACTPEXQBEHJTBO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.012555672716697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
395.714830164

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_FORMULA>
O12V4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetraoxocyclotetravanadoxane-2,4,6,8-tetrakis(olate)

> <JCHEM_LOGP>
-2.4655999999999993

> <JCHEM_MASS>
395.7588

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.858118562159879

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.398278136823501

> <JCHEM_POLAR_SURFACE_AREA>
197.44

> <JCHEM_REFRACTIVITY>
16.944000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cyclo-tetrametavanadate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02147

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclo-Tetrametavanadate

$$$$


definition_checksum: cb76a226c8f246e169de4db931e20729
format: sdf
definition:
  Mrv0541 02231216002D          

 14 14  0  0  1  0            999 V2000
   -2.8579   -3.3000    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
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   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   -3.3000    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   -3.3000    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
    2.8579   -3.3000    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   -4.5375    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  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
 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
  9 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02148

> <SMILES>
CC(=O)[C@@H](N)COCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1

> <INCHI_KEY>
InChIKey=ISLRAQPEXPIKDJ-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.44701207248584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
193.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-4-(benzyloxy)butan-2-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
1.071603862333333

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
193.2423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.32200464078413

> <JCHEM_PKA_STRONGEST_BASIC>
7.4359287949175945

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
54.955900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-4-(benzyloxy)butan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02148

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-4-Oxybenzyl-2-Butanone

$$$$


definition_checksum: b47278fb9cb054c021d936fb1136630c
format: sdf
definition:
  Mrv0541 02231216002D          

 10  9  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  2  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 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
  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  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02151

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=XKCSXHUCPYVQIW-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.027186041035876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
185.027550457

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H12NO3PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-amino-3-(methylsulfanyl)propyl]phosphonic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.7439961753953879

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
185.182

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.934665827073172

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.24282916731141935

> <JCHEM_PKA_STRONGEST_BASIC>
10.212250812039613

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
41.7539

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-amino-3-(methylsulfanyl)propylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02151

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methionine Phosphonate

$$$$


name: KSA
definition_checksum: 4cb606f34485d9b37d2e4366b788dbd2
format: sdf
definition:
KSA
  Mrv0541 02231216002D          

 36 43  0  0  0  0            999 V2000
    0.9430   -3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -3.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1825   -2.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -1.0533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0554   -0.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -1.0526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4900   -1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578    1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    2.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    3.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -1.2227    0.0000 H   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
  5  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  1  0  0  0
 16 17  2  0  0  0  0
 16 21  1  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
 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
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 35  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02152

> <SMILES>
[H][C@]12C[C@](O)(C(=O)OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13

> <INCHI_IDENTIFIER>
InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1

> <INCHI_KEY>
InChIKey=KOZFSFOOLUUIGY-SOLYNIJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.95657487341994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
467.148120797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H21N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaene-16-carboxylate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.483207518999999

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
467.4727

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.563325796602108

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.714098477671179

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5507846352617318

> <JCHEM_POLAR_SURFACE_AREA>
94.72

> <JCHEM_REFRACTIVITY>
126.11979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1(26),2(6),7(27),8,10,12,20,22,24-nonaene-16-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02152

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
K-252a

$$$$


definition_checksum: bef2be3a272513e0997dba2c6058520f
format: sdf
definition:
  Mrv0541 02231216002D          

  9  8  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  1  0  0  0
  4  6  2  0  0  0  0
  2  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>
DB02153

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=ADVPTQAUNPRNPO-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.949980949636577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
153.009578407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(R)-sulfino]propanoic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.047901154691564

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MASS>
153.157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.4278542638531437

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7809327272291959

> <JCHEM_PKA_STRONGEST_BASIC>
9.086747151780576

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
28.9921

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-sulfinoalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02153

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Sulfinoalanine

$$$$


name: BDS
definition_checksum: 7f06b9d7dc4e1d635ed9a42bf826f882
format: sdf
definition:
BDS
  Mrv0541 02231216002D          

 30 33  0  0  0  0            999 V2000
    0.2728    0.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9873   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    2.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    1.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -0.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1561    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -0.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -2.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -2.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -1.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -1.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  6  0  0  0
  1 15  1  0  0  0  0
  1 29  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  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
  9 13  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  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  1  0  0  0
 15 30  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  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
 23 27  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02154

> <SMILES>
[H][C@@](CC1=CC=C2OCOC2=C1)(C(O)=O)[C@]([H])(CC1=CC=C2OCOC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c21-19(22)13(5-11-1-3-15-17(7-11)27-9-25-15)14(20(23)24)6-12-2-4-16-18(8-12)28-10-26-16/h1-4,7-8,13-14H,5-6,9-10H2,(H,21,22)(H,23,24)/t13-,14-/m0/s1

> <INCHI_KEY>
InChIKey=FFYBYVPVYLMLAR-KBPBESRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21198701131381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
386.100167552

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butanedioic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
3.0907017999999993

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
386.3521

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.209954645870352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.239218768913591

> <JCHEM_PKA_STRONGEST_BASIC>
-4.440380823378936

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
93.61180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02154

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Bis-Benzo[1,3]Dioxol-5-Ylmethyl-Succinic Acid

$$$$


definition_checksum: 05117ad78582f9dc60ad66955cb10567
format: sdf
definition:
  Mrv0541 02231216002D          

 41 44  0  0  1  0            999 V2000
   -1.4085   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -1.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0204   -1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -2.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -3.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -4.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -5.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1310   -4.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -5.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -6.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -6.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -6.0557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6197   -6.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -7.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -7.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -7.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -7.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -7.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -8.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -9.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -8.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -9.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -8.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538  -10.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988  -10.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759  -11.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209  -11.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889  -11.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079  -11.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629  -11.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859  -10.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -9.8332    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  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
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  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
 15 21  1  0  0  0  0
 21 22  1  1  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  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
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02155

> <SMILES>
CC[C@@H](C)C1=CC(=CC=C1O)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)C1=CC=C(C=C1)C(=O)C1=CC(OC)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29-/m1/s1

> <INCHI_KEY>
InChIKey=XVLMXAUKCDSMMW-WBZRNCBQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
59.590045523538734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
560.252251516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H36N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R)-3-({3-[(2R)-butan-2-yl]-4-hydroxybenzene}amido)azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.797478336315429

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MASS>
560.6374

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.01531563010563

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3984722729422

> <JCHEM_PKA_STRONGEST_BASIC>
9.724012201948941

> <JCHEM_POLAR_SURFACE_AREA>
134.19

> <JCHEM_REFRACTIVITY>
155.54549999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-3-{3-[(2R)-butan-2-yl]-4-hydroxybenzamido}azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02155

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Balanol Analog 8

$$$$


definition_checksum: 69711e8be4e7b88af1c37c8a3dc017bb
format: sdf
definition:
  Mrv0541 02231216002D          

 10  9  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 O   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
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    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  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
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02156

> <SMILES>
OC(=O)C(=O)CS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)

> <INCHI_KEY>
InChIKey=BUTHMSUEBYPMKJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.462901413194915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
167.97285855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-sulfopropanoic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-0.7366029399999999

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MASS>
168.125

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.061448891817898

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7581956511875605

> <JCHEM_POLAR_SURFACE_AREA>
108.73999999999998

> <JCHEM_REFRACTIVITY>
28.3335

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfopyruvate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02156

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfopyruvate

$$$$


definition_checksum: 8d729ab0f52541a2a59bbdef5dc01b29
format: sdf
definition:
  Mrv0541 02231216002D          

 20 22  0  0  1  0            999 V2000
   -1.1495   -5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.5353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   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
    1.1387   -0.0305    0.0000 N   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  2  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   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 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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  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  6  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
  6 11  1  1  0  0  0
 11 12  2  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  6  0  0  0
 15 17  1  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
 11 20  1  0  0  0  0
 14 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02158

> <SMILES>
CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)C1=CNC2=C1N=CN[C@H]2N

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12-/m1/s1

> <INCHI_KEY>
InChIKey=YLCQGEBEQIBOOJ-XKBJCNPTSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.057188332751096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
297.125945567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19N5O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S)-2-[(4R)-4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-1.3643883266666663

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
297.377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.540744864251664

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.92560780635434

> <JCHEM_PKA_STRONGEST_BASIC>
8.636479209172693

> <JCHEM_POLAR_SURFACE_AREA>
118.69

> <JCHEM_REFRACTIVITY>
79.1663

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S)-2-[(4R)-4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02158

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1s)-1-(9-Deazaadenin-9-Yl)-1,4,5-Trideoxy-1,4-Imino-5-Methylthio-D-Ribitol

$$$$


definition_checksum: ec3bfc6b10a3e5920a76ab897df67bef
format: sdf
definition:
  Mrv0541 02231216002D          

  5  4  0  0  1  0            999 V2000
    2.0625   -0.7145    0.0000 C   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
    0.8250   -1.4289    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 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  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02159

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1

> <INCHI_KEY>
InChIKey=DNIAPMSPPWPWGF-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.010010240094317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
76.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-propane-1,2-diol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.7921040560000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MASS>
76.0944

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.996044021064442

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.470762978766011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8584492517004216

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
18.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-propanediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02159

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R-1,2-Propanediol

$$$$


definition_checksum: 297647a2e9fc03693c8ebb1ac11269c2
format: sdf
definition:
  Mrv0541 02231216002D          

 12 11  0  0  1  0            999 V2000
    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
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   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  1  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   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
  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
  8  9  1  1  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>
DB02160

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=QARMATOLSBVIJD-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.41949188130716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
191.061613977

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(butanoylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.8029896206933227

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
191.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.12520452209352

> <JCHEM_PKA_STRONGEST_BASIC>
8.284721920857939

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
46.91930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-butyryl-cystein

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02160

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Butyryl-Cystein

$$$$


name: HTQ
definition_checksum: ccfa890b5014599743273f5dab898c22
format: sdf
definition:
HTQ
  Mrv0541 02231216002D          

 24 26  0  0  0  0            999 V2000
   -0.1681    1.8120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7607    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    1.0101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3827    1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    1.4388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1089    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    2.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    0.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -0.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -1.1337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8961   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    2.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -1.1331    0.0000 H   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
  1  8  1  0  0  0  0
  1 21  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  6  0  0  0
  3 22  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  1  0  0  0
 13 24  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02161

> <SMILES>
[H][C@](O)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)N2C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15-/m1/s1

> <INCHI_KEY>
InChIKey=ZTVIKZXZYLEVOL-CBBWQLFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.255208311132407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
275.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2R)-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.593867434333332

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MASS>
275.3428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.99215218165852

> <JCHEM_PKA_STRONGEST_BASIC>
9.384485571609535

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
75.80540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2R)-2-hydroxy-2-phenylacetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02161

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxy-Phenyl-Acetic Acid 8-Methyl-8-Aza-Bicyclo[3.2.1]Oct-3-Yl Ester

$$$$


definition_checksum: 620829ded648035e22f9d5586217c7bb
format: sdf
definition:
  Mrv0541 02231216002D          

 25 27  0  0  1  0            999 V2000
   -6.5606    2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8461    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    2.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    1.7832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0047    2.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    1.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5201    1.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.0931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3806    0.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0450   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8007   -0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    1.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    0.9018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    2.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1639    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  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  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  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 11 16  1  1  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
 16 20  1  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
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02162

> <SMILES>
CCNS(=O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9+,12+/m0/s1

> <INCHI_KEY>
InChIKey=ONCSLXAPOGUODU-FNQQPIMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.133285554207205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
374.100853028

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N6O6S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.0303700303333327

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MASS>
374.373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.554539965532616

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74445936229598

> <JCHEM_PKA_STRONGEST_BASIC>
4.988440681476549

> <JCHEM_POLAR_SURFACE_AREA>
174.71

> <JCHEM_REFRACTIVITY>
84.3681

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02162

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-O-(N-Ethyl-Sulfamoyl)Adenosine

$$$$


definition_checksum: c405781ea30877e67fbd37c61e77aa69
format: sdf
definition:
  Mrv0541 02231216002D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    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    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
    1.4289    0.8250    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02163

> <SMILES>
CC1=CC=C(C)C(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3

> <INCHI_KEY>
InChIKey=VOWZNBNDMFLQGM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.456488566442367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
121.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethylaniline

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.1711626406666666

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
121.1796

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.653922355346197

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
40.8408

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-xylidine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02163

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-Xylidine

$$$$


definition_checksum: 8a7fd0820b70148d96d893dbdb396a3d
format: sdf
definition:
  Mrv0541 02231216002D          

 35 37  0  0  1  0            999 V2000
    3.5724   -2.8875    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
    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 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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    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
    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
    2.1434   -0.4125    0.0000 N   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  1  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    0.0000    0.0000 C   0  0  1  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
    5.0013   -0.4125    0.0000 C   0  0  2  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
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    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
  5  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
 11 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  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  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
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  CHG  2   9   1  33  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02164

> <SMILES>
CC1=CC2=C(C=C1C)[N+](=C1C(=O)NC(=O)N=C1N2C[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12-,14-/m1/s1

> <INCHI_KEY>
InChIKey=ZLPUGFBBLGQWBS-YRGRVCCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.76999764834146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
536.061429358

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N4O12PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8-dimethyl-2,4-dioxo-10-[(2R,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-2H,3H,4H,10H-benzo[g]pteridin-5-ium-5-sulfonate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-2.8843762453658774

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
536.407

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.492121008124105

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5121123752716583

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3573115576414105

> <JCHEM_POLAR_SURFACE_AREA>
249.42999999999998

> <JCHEM_REFRACTIVITY>
115.01159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dimethyl-2,4-dioxo-10-[(2R,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-3H-benzo[g]pteridin-5-ium-5-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02164

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Sulfo-Flavin Mononucleotide

$$$$


definition_checksum: 6b7fa9286c51576f548df8f7882f4ba4
format: sdf
definition:
  Mrv0541 02231216002D          

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

> <DATABASE_ID>
DB02165

> <SMILES>
O[Zn-](O)O

> <INCHI_IDENTIFIER>
InChI=1S/3H2O.Zn/h3*1H2;/q;;;+2/p-3

> <INCHI_KEY>
InChIKey=FTXMHASAYZWVCS-UHFFFAOYSA-K

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.074787903225451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
114.93736554

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
H3O3Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trihydroxyzincuide

> <JCHEM_LOGP>
-1.4525999999999994

> <JCHEM_MASS>
116.431

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_BASIC>
0.19792553031723836

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
7.6937999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
zinc trihydroxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02165

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zinc Trihydroxide

$$$$


definition_checksum: 8dbfc95ccf8e1279a41534dfdc2cbc43
format: sdf
definition:
  Mrv0541 02231216002D          

 31 34  0  0  0  0            999 V2000
   -2.4718    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    1.2387    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.7980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9445    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    2.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    4.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    5.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    4.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    3.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    4.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    4.0925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    4.9163    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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  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
 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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  CHG  2   3   1  10   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02166

> <SMILES>
CC[N+](C)(CC)CCC[N+]1=C(C2=CC=CC=C2)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1

> <INCHI_KEY>
InChIKey=ZDWVWKDAWBGPDN-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.59987720250264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
414.278347108

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C27H34N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-diamino-5-{3-[diethyl(methyl)azaniumyl]propyl}-6-phenylphenanthridin-5-ium

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
-4.6401822019434915

> <ALOGPS_LOGS>
-8.83

> <JCHEM_MASS>
414.5857

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
3.481564629777453

> <JCHEM_POLAR_SURFACE_AREA>
55.92

> <JCHEM_REFRACTIVITY>
145.5442

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propidium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02166

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propidium

$$$$


definition_checksum: d7497d70ef2d10c3be37c560b25fbf8f
format: sdf
definition:
  Mrv0541 02231216002D          

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

> <DATABASE_ID>
DB02167

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=QCYOIFVBYZNUNW-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.346253832570529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
117.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(dimethylamino)propanoic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.4928032951279597

> <ALOGPS_LOGS>
0.82

> <JCHEM_MASS>
117.1463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.961533265779202

> <JCHEM_PKA_STRONGEST_BASIC>
9.967215119987534

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
30.5666

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-L-alanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02167

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-Dimethyl-L-Alanine

$$$$


definition_checksum: 789d8c86a2caffb9353d53c4f604bd65
format: sdf
definition:
  Mrv0541 02231216012D          

 10 11  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 Br  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
    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 N   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  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
  6 10  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02168

> <SMILES>
Brc1ncnc2ncnc12

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.88779333003852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
196.946283731

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H2BrN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-bromopurine

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.8578073953333333

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.73302947129405

> <JCHEM_POLAR_SURFACE_AREA>
51.56

> <JCHEM_REFRACTIVITY>
40.7876

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopurine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02168

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bromopurine

$$$$


definition_checksum: 7514a788cc7ac5ba9161d5f5852506bb
format: sdf
definition:
  Mrv0541 02231216012D          

 57 63  0  0  1  0            999 V2000
   -1.1043   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -2.1776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4812   -2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006   -1.7647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0787   -2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8775   -2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981   -1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211   -0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -1.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -1.3827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5455   -0.7942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7661    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -0.4121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3891    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -0.6186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2084   -0.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -0.2365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5853    0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -0.6494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2411   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -1.3665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9071   -1.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914   -3.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2026   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051   -3.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5939   -2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076   -2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964   -1.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324   -3.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436   -3.7762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4573   -3.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821   -4.2765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6933   -5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797   -5.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548   -4.5490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5412   -4.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7958   -4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207   -4.7767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6842   -5.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572   -4.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8455   -5.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6592   -5.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567   -6.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300   -3.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -1.0314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6495   -1.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8701   -2.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.0020    0.0000 C   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
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  1  0  0  0
 26 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 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
 37 42  1  0  0  0  0
 42 43  1  6  0  0  0
 39 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  6  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 37 51  1  0  0  0  0
 32 51  1  0  0  0  0
 23 52  1  0  0  0  0
 53 52  1  6  0  0  0
 20 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 18 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02169

> <SMILES>
C[C@@H](C[C@H](O)[C@@H]1O[C@@H]2CC[C@]3(CC[C@H](O3)\C=C\[C@@H](C)[C@H]3CC(C)=C[C@]4(O[C@@H](C[C@@](C)(O)C(O)=O)CC[C@@H]4O)O3)O[C@@H]2[C@@H](O)C1=C)[C@@H]1O[C@]2(CCCCO2)CC[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-,31-,32+,33-,34-,35+,36+,37-,38-,39+,41-,42-,43+,44+/m1/s1

> <INCHI_KEY>
InChIKey=QNDVLZJODHBUFM-NHKYITFXSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
88.85141685270565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
804.465992262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C44H68O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(2R,5S,6S,8R)-8-[(2R,3E)-4-[(2S,4'aR,5S,6'R,8'S,8'aR)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2R,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
5.134746159333332

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
805.0029

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.930482613594503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7619459573873675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1858918782912538

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999998

> <JCHEM_REFRACTIVITY>
210.78060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(2R,5S,6S,8R)-8-[(2R,3E)-4-[(2S,4'aR,5S,6'R,8'S,8'aR)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2R,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02169

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9,10-Deepithio-9,10-Didehydroacanthifolicin

$$$$


name: MNX
definition_checksum: 82eb0a80e6578d49dc5d88121144aedc
format: sdf
definition:
MNX
  Mrv0541 02231216012D          

 20 22  0  0  0  0            999 V2000
    1.6955   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666   -1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    1.7164    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8768    2.1289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4479    2.1289    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
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02170

> <SMILES>
OC1=CC=C(C2=C1C(=O)C1=C(O)C=CC=C1O2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H

> <INCHI_KEY>
InChIKey=ZOHCDJRFYXKEQW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.386546876729206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
273.027336961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H7NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-4-nitro-9H-xanthen-9-one

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.5924937663333334

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
273.1978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.877607360022598

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.258762791054592

> <JCHEM_PKA_STRONGEST_BASIC>
-5.21908317539214

> <JCHEM_POLAR_SURFACE_AREA>
112.57999999999998

> <JCHEM_REFRACTIVITY>
68.1028

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-dihydroxy-4-nitroxanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02170

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,8-Di-Hydroxy-4-Nitro-Xanthen-9-One

$$$$


definition_checksum: 0bea63a9c954e8959308b882db2a48d1
format: sdf
definition:
  Mrv0541 02231216012D          

 16 15  0  0  1  0            999 V2000
    2.2836   -2.1434    0.0000 O   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  1  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
    4.4270   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -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  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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  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
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02171

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5+,6+/m1/s1

> <INCHI_KEY>
InChIKey=GACTWZZMVMUKNG-ZXXMMSQZSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.663302628030372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
262.04536859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O9P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.8535848799999997

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MASS>
262.1517

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.51775442851501

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919441062189174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742116175053397

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
49.2765

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02171

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Fructose-6-Phosphate (Open Form)

$$$$


definition_checksum: 8bf5b0e051116f93cdcd977821b3354d
format: sdf
definition:
  Mrv0541 02231216012D          

 11 11  0  0  1  0            999 V2000
    2.1913    1.6913    0.0000 O   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
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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
    0.5678    1.9393    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  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02172

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=PFYHYHZGDNWFIF-BXKVDMCESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.897076144826414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
163.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-2.885743183

> <ALOGPS_LOGS>
0.30

> <JCHEM_MASS>
163.1717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.394871600783034

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.180374088933199

> <JCHEM_PKA_STRONGEST_BASIC>
8.882975492311811

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
36.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02172

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-Dideoxy-2,5-Imino-D-Glucitol

$$$$


definition_checksum: cf879d072db19a105faf94bce5b3cc0e
format: sdf
definition:
  Mrv0541 02231216012D          

 39 46  0  0  0  0            999 V2000
    0.8839   -0.8150    0.0000 C   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
    1.6353    0.4486    0.0000 C   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
    4.3042    1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461    0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2437    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    1.6958    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
    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
    4.7245   -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
    3.9013   -2.7146    0.0000 C   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
    4.3956   -1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3499    0.0000    0.0000 Co  0  1  0  0  0  0  0  0  0  0  0  0
    2.8752   -0.0457    0.0000 N   0  5  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
    2.7605   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245    0.0457    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.7985    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    5.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    4.6179    0.0000 O   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
  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
  9 10  1  0  0  0  0
 10 11  4  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  0  0  0  0
 14 16  2  0  0  0  0
 11 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  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  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 10 31  4  0  0  0  0
 19 31  4  0  0  0  0
  8 32  1  0  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  0  0  0  0
 35 37  2  0  0  0  0
 32 38  2  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  CHG  5   7   1  26   1  27   3  28  -1  31  -1
M  RAD  1  28   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02173

> <SMILES>
CC1=CC2=CC3=[N+]4C(=Cc5c(CCC(O)=O)c(C)c6C=C7C(C)=CC8=[N+]7[Co+3]4([N-]2C1=C8)[n-]56)C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C30H28N4O4.Co/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H,35,36)(H,37,38);/q-1;+4/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;

> <INCHI_KEY>
InChIKey=OKXLJHREPDQXNB-RWRCOHKGSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
61.405684913681526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
567.144255598

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_FORMULA>
C30H28CoN4O4

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
0.64

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MASS>
567.5009

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
90.12

> <JCHEM_REFRACTIVITY>
151.30930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-04 g/l

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02173

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Co(Iii)-(Deuteroporphyrin Ix)

$$$$


definition_checksum: b406d24ee4185beb55aae87d3010a235
format: sdf
definition:
  Mrv0541 02231216012D          

 10  9  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   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
    3.9039    1.4289    0.0000 C   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
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   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
    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
  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
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02174

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.865609347458227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
146.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.32

> <JCHEM_LOGP>
-4.001133427477374

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MASS>
146.1445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.244890833030507

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1473021419115033

> <JCHEM_PKA_STRONGEST_BASIC>
9.312090619404756

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
33.109899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-glutamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02174

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Glutamine

$$$$


definition_checksum: b0e6d2b194cd9c725fa7c67432e8181d
format: sdf
definition:
  Mrv0541 02231216012D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 O   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
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02175

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

> <INCHI_KEY>
InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.12732897067265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
104.010958616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedioic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.3311172683333333

> <ALOGPS_LOGS>
0.28

> <JCHEM_MASS>
104.0615

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.919487044057661

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4284239631132736

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
18.9878

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02175

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Malonic acid

> <SYNONYMS>
Propanedioic acid

$$$$


definition_checksum: 9023905e635ab75c83a150596137032a
format: sdf
definition:
  Mrv0541 02231216012D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   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
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Hg  0  3  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
M  CHG  1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02176

> <SMILES>
CC(=O)O[Hg+]

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2.Hg/c1-2(3)4;/h1H3,(H,3,4);/q;+2/p-1

> <INCHI_KEY>
InChIKey=QWSOAYZXYZDDPB-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.856650157984468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
260.983929944

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C2H3HgO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)mercuryylium

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.7566999999999999

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
259.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.15112601799

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
11.7161

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercury acetate ion

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mercury Acetate Ion

$$$$


definition_checksum: 23cd2d7d735042cae3c4563b14b172d6
format: sdf
definition:
  Mrv0541 02231216012D          

 34 37  0  0  0  0            999 V2000
    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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 S   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
    5.0013   -3.7125    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   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
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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    0.0000    0.0000 N   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
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    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  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
  9 10  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
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 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
 20 25  1  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
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  RAD  1  17   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02177

> <SMILES>
CCOC1=CC=CC=C1SC1=CC=C(C=C1[N](O)=O)C1=CC=NC(=C1)N1CCN(CC1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,32)

> <INCHI_KEY>
InChIKey=DMYWMMGDMOATRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
51.65603678495741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
479.175301062

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H27N4O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl}(hydroxy)nitroso

> <ALOGPS_LOGP>
2.94

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
479.571

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.081893835863951

> <JCHEM_PKA_STRONGEST_BASIC>
6.311704611209466

> <JCHEM_POLAR_SURFACE_AREA>
102.18

> <JCHEM_REFRACTIVITY>
135.4388

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl(hydroxy)nitroso

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02177

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine

$$$$


definition_checksum: d6d9e20eb522b7700d75aa958ab8f775
format: sdf
definition:
  Mrv0541 02231216012D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   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 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  2  2  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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02178

> <SMILES>
O=CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

> <INCHI_KEY>
InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.907604172110812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
120.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylacetaldehyde

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.4523778529999998

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
120.1485

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.982569531878866

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049910347965294

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.440200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylacetaldehyde

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02178

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylacetaldehyde

$$$$


name: OFL
definition_checksum: 1e8b05e7fa4b4f9ce1e052314d0940fc
format: sdf
definition:
OFL
  Mrv0541 02231216012D          

 20 21  0  0  0  0            999 V2000
   -1.6718    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -0.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   -1.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -1.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -2.0041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -1.1791    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468   -1.1791    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  8  1  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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  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
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02179

> <SMILES>
OC(=O)C1=CC=CC=C1NC1=C(C=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20)

> <INCHI_KEY>
InChIKey=ONKHJNFXJDEMNQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.509451725484254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
281.066363184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10F3NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[2-(trifluoromethyl)phenyl]amino}benzoic acid

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
5.2486029809999994

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
281.2299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.51945832782376

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8409022152816905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5568204512802186

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
67.77410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(trifluoromethyl)phenyl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-Trifluoromethylphenyl Anthranilic Acid

$$$$


definition_checksum: 14adc4746c158c981f4a0c76156895ea
format: sdf
definition:
  Mrv0541 02231216012D          

 63 65  0  0  1  0            999 V2000
  -24.4662    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.7681    6.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0383    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3403    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6105    7.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9124    6.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1826    7.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4845    6.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7547    6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0566    6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3268    6.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6287    6.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8989    6.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2008    6.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2326    5.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4710    6.7939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7730    6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0431    6.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3451    6.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6153    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5835    7.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9172    6.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1874    6.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4893    6.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7595    6.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7278    7.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0614    6.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0931    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3316    6.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9469    5.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7163    7.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6018    6.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037    6.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739    6.8488    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7892    6.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    7.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    7.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    6.7939    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1857    6.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    7.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    6.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    6.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    6.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8540    6.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    5.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7657    5.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4594    4.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    5.4761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1993    4.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    5.2329    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    6.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    4.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    5.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    6.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    5.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    5.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    6.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    6.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    7.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    8.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    7.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    7.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    6.9109    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
  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
 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  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  1  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  6  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  6  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  6  0  0  0
 46 48  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  2  0  0  0  0
 45 54  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 54 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 57 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02180

> <SMILES>
CCCCCCCCCCCCCC(=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/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28+,29-,30+,34+/m0/s1

> <INCHI_KEY>
InChIKey=DUAFKXOFBZQTQE-IXZVNPRYSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
96.7368457088653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
977.313573819

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H62N7O17P3S

> <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-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
-1.384419707966354

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
977.89

> <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>
227.44590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+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-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02180

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Myristoyl-Coa

$$$$


definition_checksum: 5900b2583fb9b860fad14df7cce2c4f4
format: sdf
definition:
  Mrv0541 02231216012D          

 31 33  0  0  1  0            999 V2000
   -8.3401   -0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6726   -0.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190   -0.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515   -0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841   -1.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445   -0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090    0.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5215    0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    1.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1410    2.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158    1.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5013    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    1.6806    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6599    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.6806    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0559    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    1.6806    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    2.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020    0.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777   -2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589   -1.3202    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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 28  1  0  0  0  0
  9 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>
DB02181

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@@H](O)[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6-/m1/s1

> <INCHI_KEY>
InChIKey=HAAZLUGHYHWQIW-NGJCXOISSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
38.39122811871818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
506.995745159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O13P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,3R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-2.7540154641787224

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
507.181

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5502752014091636

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8159135796172476

> <JCHEM_PKA_STRONGEST_BASIC>
1.6069454343760463

> <JCHEM_POLAR_SURFACE_AREA>
274.5799999999999

> <JCHEM_REFRACTIVITY>
95.72909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxyguanosine-5'-Triphosphate

$$$$


definition_checksum: 7b6d4da20cc73792b0bb7f054de6c841
format: sdf
definition:
  Mrv0541 02231216012D          

 43 50  0  0  1  0            999 V2000
   -4.1230    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  2  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    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  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
  3  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  1  0  0  0  0
 14 15  2  0  0  0  0
 13 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  1  0  0  0  0
 19 21  2  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  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
 29 28  1  6  0  0  0
  7 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
  6 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 35 41  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  2  0  0  0  0
 27 42  1  0  0  0  0
 29 43  1  0  0  0  0
 10 43  1  0  0  0  0
 16 43  1  0  0  0  0
M  CHG  2   7   1  28   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02182

> <SMILES>
CCC1=C(C)C2=[N+]3C1=CC1=C(C)C(C=C)=C4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe@@]3(N3C(=C2)C(C)=C(CCC(O)=O)C3=C6)N14

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
InChIKey=NQJHVSISPZOPNZ-RGGAHWMASA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
70.52310477027164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
618.192947729

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C34H34FeN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4,20-bis(2-carboxyethyl)-9-ethenyl-14-ethyl-5,10,15,19-tetramethyl-2$l^{5},22,23$l^{5},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-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
2.154051617056508

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
618.503

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8970277066264565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2943503363645337

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
169.72530000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4,20-bis(2-carboxyethyl)-9-ethenyl-14-ethyl-5,10,15,19-tetramethyl-2$l^{5},22,23$l^{5},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-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02182

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe)

$$$$


definition_checksum: 87a014f965bba03f094ac956222874cd
format: sdf
definition:
  Mrv0541 02231216012D          

 27 29  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
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5739    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6271    4.5879    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  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
 13 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02183

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O4.3H2O.3O.2W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);3*1H2;;;;;/q-1;;;;;;;2*+2/p-3/t4-,6-,7+,10+;;;;;;;;/m0......../s1

> <INCHI_KEY>
InChIKey=OIACDJFRUAAXOT-WKUNHNPKSA-K

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.61258492736644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
732.983756831

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5O10W2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1,3-dioxo-2,4-dioxa-1,3-ditungstapentane-1,1,3-triol

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-3.600900000000001

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MASS>
732.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.694565512938812

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181267898138941

> <JCHEM_PKA_STRONGEST_BASIC>
4.988440875317407

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999997

> <JCHEM_REFRACTIVITY>
73.91100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine-5'-ditungstate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02183

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Ditungstate

$$$$


definition_checksum: 56264c5ca396b65baa81e666d4b47173
format: sdf
definition:
  Mrv0541 02231216012D          

  8  7  0  0  1  0            999 V2000
    1.2375   -0.1105    0.0000 O   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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   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 S   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
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02184

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1

> <INCHI_KEY>
InChIKey=VHJLVAABSRFDPM-QWWZWVQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.66663490436863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
154.012220944

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-1,4-disulfanylbutane-2,3-diol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.27842509266666665

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
154.251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.219099376080758

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.616219832236466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2867962949581777

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
38.8438

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dithioerythritol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02184

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,3s)-1,4-Dimercaptobutane-2,3-Diol

$$$$


name: HBO
definition_checksum: c2bbca9ce2dd92958f7c300dbab06b9b
format: sdf
definition:
HBO
  Mrv0541 02231216012D          

 16 17  0  0  0  0            999 V2000
   -2.2551    0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    0.2443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6027   -0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -0.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -1.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    0.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  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
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  1  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02185

> <SMILES>
[H][C@@]1(O)OC2=C(C=CC(OC)=C2)N(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1

> <INCHI_KEY>
InChIKey=GDNZNIJPBQATCZ-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.332677216449508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
211.048072403

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.054588736666666964

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
211.1715

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.798586639240542

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.847779965290922

> <JCHEM_PKA_STRONGEST_BASIC>
-4.649065621954131

> <JCHEM_POLAR_SURFACE_AREA>
79.23

> <JCHEM_REFRACTIVITY>
48.47050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Dihydroxy-7-(Methyloxy)-2h-1,4-Benzoxazin-3(4h)-One

$$$$


definition_checksum: 71bcf8637caa0e5722599f47f44f3f1f
format: sdf
definition:
  Mrv0541 02231216012D          

 19 19  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  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
   -2.1434   -0.4125    0.0000 S   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
   -2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    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  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
  1  2  1  0  0  0  0
  2  3  2  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  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02186

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
InChIKey=WJFVEEAIYIOATH-JAJWTYFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.659650632248905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
301.046751773

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-5.074496241132362

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
301.271

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.45499197738203

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.01167542949847

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7552851526535357

> <JCHEM_POLAR_SURFACE_AREA>
162.61999999999998

> <JCHEM_REFRACTIVITY>
57.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetyl-D-Galactosamine 6-Sulfate

$$$$


definition_checksum: 252bac24b99d698aa06081ba8b1e07bd
format: sdf
definition:
  Mrv0541 02231216022D          

 44 51  0  0  1  0            999 V2000
   -4.1962   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cu  0  0  2  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   -0.7871    1.1127    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  1  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  0  0  0  0
 17 19  2  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
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  2  0  0  0  0
  6 32  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 35 41  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  2  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
  8 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  CHG  3  26   1  32   1  43   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02188

> <SMILES>
CCC1=C(C)C2=CC3=C(CC)C(C)=C4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Cu@@]5(N7C(=CC1=[N+]25)C(C)=C(CCC(O)=O)C7=C6)[N@+]34C

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+4/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-;

> <INCHI_KEY>
InChIKey=RDSHXUIGVQAIDP-ZHZUXMKXSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
70.33686396255122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
642.226731835

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_FORMULA>
C35H39CuN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,22S)-5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20,22-pentamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-22-ium-2,23-bis(ylium)

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-1.399022574415238

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MASS>
643.255

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.473147319598928

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.870729753488017

> <JCHEM_POLAR_SURFACE_AREA>
87.28999999999999

> <JCHEM_REFRACTIVITY>
184.43670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,22S)-5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20,22-pentamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-22-ium-2,23-bis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02188

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methylmesoporphyrin Containing Copper

$$$$


definition_checksum: 824f9a4437b6bf9baf030f88926220b4
format: sdf
definition:
  Mrv0541 02231216022D          

 29 31  0  0  1  0            999 V2000
    0.2442   -0.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -0.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    2.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9004    2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    3.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    3.0169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9206    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.7620    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    3.4294    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.3659    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074    3.4294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    2.1964    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  1  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  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  1  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 14 29  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02189

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1

> <INCHI_KEY>
InChIKey=OAKPWEUQDVLTCN-NKWVEPMBSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83374317066912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
475.005915915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O11P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-4.611643553990402

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
475.1822

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3222954527303132

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8995991713095064

> <JCHEM_PKA_STRONGEST_BASIC>
5.008638191304052

> <JCHEM_POLAR_SURFACE_AREA>
238.66999999999996

> <JCHEM_REFRACTIVITY>
93.5097

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02189

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',3'-Dideoxyadenosine-5'-Triphosphate

$$$$


definition_checksum: 8df1b6b997267275af8745357f7e98b8
format: sdf
definition:
  Mrv0541 02231216022D          

 13 12  0  0  1  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  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   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 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  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
  6  8  2  0  0  0  0
  5  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 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>
DB02190

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=UFSCUAXLTRFIDC-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.886559149577346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
190.011352546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-oxopropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.37458442233333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
190.1076

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4363481700589906

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.377884943609863

> <JCHEM_PKA_STRONGEST_BASIC>
-9.959494974326967

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
35.1747

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxalosuccinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02190

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Oxalosuccinic Acid

$$$$


name: IQZ
definition_checksum: 7e0f01e8b44fcabb30a7cd05d40dc899
format: sdf
definition:
IQZ
  Mrv0541 02231216022D          

 19 22  0  0  0  0            999 V2000
    1.9557    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    0.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    0.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2599   -0.6787    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8072   -1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -2.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    0.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  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 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  6  0  0  0
 11 12  1  0  0  0  0
 11 17  1  6  0  0  0
 12 13  1  0  0  0  0
 13 18  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02191

> <SMILES>
[H][C@@]12CCCC[N@]1CC(=O)C1=C2NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O/c18-13-9-17-8-4-3-7-12(17)15-14(13)10-5-1-2-6-11(10)16-15/h1-2,5-6,12,16H,3-4,7-9H2/t12-/m0/s1

> <INCHI_KEY>
InChIKey=PGKUSHWBQJPFOP-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.169115998034073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
240.126263144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-9-one

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.1025154426666663

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
240.3003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.920350661541576

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.43845042220348

> <JCHEM_PKA_STRONGEST_BASIC>
3.6778912156166497

> <JCHEM_POLAR_SURFACE_AREA>
36.1

> <JCHEM_REFRACTIVITY>
71.22059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-7,17-diazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-9-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02191

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(7as,12ar,12bs)-1,2,3,4,7a,12,12a,12b-Octahydroindolo[2,3-a]Quinolizin-7(6h)-One

$$$$


definition_checksum: a28d5f8bd83041830e54f9873e592957
format: sdf
definition:
  Mrv0541 02231216022D          

  9  9  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 O   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 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  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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02192

> <SMILES>
OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

> <INCHI_KEY>
InChIKey=WRMNZCZEMHIOCP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.867704086240547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethan-1-ol

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.4945572536666667

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MASS>
122.1644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.88195457126324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4130330705294574

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6289

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenyl-ethanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02192

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phenyl-Ethanol

$$$$


name: 5353306
definition_checksum: a63faaace412a0420b24e98c8bed21d1
format: sdf
definition:
5353306
  Mrv0541 02231216022D          

 19 21  0  0  0  0            999 V2000
    7.0381    1.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316    0.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -1.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2722    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4507    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4507   -1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6882   -0.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02193

> <SMILES>
NC(=[NH2+])C1=CC2=C(N\C(N2)=C2/C=CC=CC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,17-18H,(H3,15,16)/p+1/b14-9-

> <INCHI_KEY>
InChIKey=CDVCRKGBQLPJRQ-ZROIWOOFSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.374911900676654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
253.108936058

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C14H13N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-(6-oxocyclohexa-2,4-dien-1-ylidene)-2,3-dihydro-1H-1,3-benzodiazol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
1.0788992969999998

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
253.2792

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.8063551188128

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.6610293080066

> <JCHEM_PKA_STRONGEST_BASIC>
12.339998755518458

> <JCHEM_POLAR_SURFACE_AREA>
92.74

> <JCHEM_REFRACTIVITY>
100.48689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{amino[2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-dihydro-1,3-benzodiazol-5-yl]methylidene}azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02193

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-Hydroxy-Phenyl)-1h-Benzoimidazole-5-Carboxamidine

$$$$


definition_checksum: 520b1b0722f51f6c7c933f04fcb7d6e7
format: sdf
definition:
  Mrv0541 02231216022D          

 33 37  0  0  1  0            999 V2000
   -4.3800   -0.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2415   -0.1459    0.0000 O   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 N   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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -1.2921    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
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  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
 13 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
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 11 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  2  0  0  0  0
  5 32  1  0  0  0  0
 32 33  2  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02194

> <SMILES>
OC1=CC=C(C[C@]2(O)N=C3N(C=C(N=C3CC3=CC=CC=C3)C3=CC=C(O)C=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m1/s1

> <INCHI_KEY>
InChIKey=ULLMMKZQNNBLRN-AREMUKBSSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.23413144388684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
439.153206175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H21N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-8-benzyl-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-2H,3H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.173867810666666

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
439.4626

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.575790306069043

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.930164360669373

> <JCHEM_PKA_STRONGEST_BASIC>
1.1012924592273685

> <JCHEM_POLAR_SURFACE_AREA>
105.72

> <JCHEM_REFRACTIVITY>
124.16410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-8-benzyl-2-hydroxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02194

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Benzyl-2-Hydroxy-2-(4-Hydroxy-Benzyl)-6-(4-Hydroxy-Phenyl)-2h-Imidazo[1,2-a]Pyrazin-3-One

$$$$


name: FPH
definition_checksum: 79a1e4d3e22951c41714c54ceeaa3d82
format: sdf
definition:
FPH
  Mrv0541 02231216022D          

 23 26  0  0  0  0            999 V2000
    0.1282    2.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -0.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282   -0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -3.2059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    1.3145    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 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  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  1  0  0  0  0
  9 17  2  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02195

> <SMILES>
ON1C2=CC=CN=C2C(=C1C1=CC=NC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12FN3O/c19-14-5-3-12(4-6-14)16-17-15(2-1-9-21-17)22(23)18(16)13-7-10-20-11-8-13/h1-11,23H

> <INCHI_KEY>
InChIKey=ZSMYZLKEZDYVPI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.743942919056146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
305.096440226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12FN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-fluorophenyl)-2-(pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridin-1-ol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.7073620199999997

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
305.3058

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.258105091792006

> <JCHEM_PKA_STRONGEST_BASIC>
4.704285777440631

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
86.0003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-fluorophenyl)-2-(pyridin-4-yl)pyrrolo[3,2-b]pyridin-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02195

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Fluorophenyl)-1-Hydroxy-2-(Pyridin-4-Yl)-1h-Pyrrolo[3,2-B]Pyridine

$$$$


definition_checksum: 2bf3509734828ffca9b1026dae9a72ea
format: sdf
definition:
  Mrv0541 02231216022D          

 39 41  0  0  1  0            999 V2000
   -4.1322   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8466   -0.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -0.6298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    0.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1322    0.6077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8466    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    1.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8466    1.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    1.8452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4177    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    3.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    1.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    0.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9888    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    0.6077    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8618   -0.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    1.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    0.6077    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2578   -0.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    0.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0517    0.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -0.0823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1913   -0.7968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5268   -1.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -0.6253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7712   -1.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803    0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    0.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -0.5773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.4172    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  1  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  1  6  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
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  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  6  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 27 32  1  1  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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02196

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1

> <INCHI_KEY>
InChIKey=LFTYTUAZOPRMMI-NESSUJCYSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
51.05205759065382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
607.081569477

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H27N3O17P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-5.284643272333333

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
607.3537

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1591675836102326

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.737213537795745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5185279253200745

> <JCHEM_POLAR_SURFACE_AREA>
300.4099999999999

> <JCHEM_REFRACTIVITY>
117.55709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-Diphosphate-N-Acetylgalactosamine

$$$$


name: HDT
definition_checksum: abab17fd8e0a166935498a82423f95b8
format: sdf
definition:
HDT
  Mrv0541 02231216022D          

 26 29  0  0  0  0            999 V2000
   -0.8341    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -2.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -1.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -0.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    1.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    4.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    3.2869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    3.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    3.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    0.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -3.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 26  1  0  0  0  0
 12 25  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02197

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C3C=CC=CN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)

> <INCHI_KEY>
InChIKey=NKORVPQBJCGYEC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99367429012882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
366.089894412

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14N6O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.5138584426666672

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MASS>
366.397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.589463430248568

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.666583796936866

> <JCHEM_PKA_STRONGEST_BASIC>
5.537420715031196

> <JCHEM_POLAR_SURFACE_AREA>
115.27000000000001

> <JCHEM_REFRACTIVITY>
97.8325

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02197

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide

$$$$


definition_checksum: 0fe33f3f8388e78ea3f582068d00a683
format: sdf
definition:
  Mrv0541 02231216022D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   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
    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 Br  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02198

> <SMILES>
OC(=O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

> <INCHI_KEY>
InChIKey=KDPAWGWELVVRCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.392641711060023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
137.931641987

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3BrO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromoacetic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.49949335833333336

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MASS>
138.948

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.63899808037616

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
20.3804

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromoacetyl group

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02198

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Bromoacetyl Group

$$$$


definition_checksum: a10569fa510a9083204495cf26e15f47
format: sdf
definition:
  Mrv0541 02231216022D          

 45 52  0  0  1  0            999 V2000
    0.8839   -0.8150    0.0000 C   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
    1.6353    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    2.0308    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
    4.3042    1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0645   -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
    7.5594   -1.7891    0.0000 C   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
    4.7245   -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
    4.7810   -4.1962    0.0000 C   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
    2.5608   -3.2095    0.0000 C   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
    4.3956   -1.4746    0.0000 N   0  3  0  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
    2.8752   -0.0457    0.0000 N   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
    2.7605   -1.3945    0.0000 C   0  0  0  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
    4.7985    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    3.3490    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
    2.3265    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    2.6706    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
  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
 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 32  1  0  0  0  0
 33 32  1  1  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 15 37  1  0  0  0  0
 22 37  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 11 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
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  CHG  2  12   1  32   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02199

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C=C)C(C=C)=C6C=C7C(C=C)=C(C=C)C8=[N+]7[Fe@]4(N2C1=C8)N56)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H34N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H4,37,38,39,40,41,42,43,44);/q;+4/p-2/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-;

> <INCHI_KEY>
InChIKey=NIZBIZUKCKYQSQ-ZSQORRHCSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.30986348366646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
640.177297665

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C36H32FeN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-2$l^{5},22,23$l^{5},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-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
3.0456516170565076

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MASS>
640.509

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.863359096246704

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2609063895041177

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
179.05960000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-2$l^{5},22,23$l^{5},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-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02199

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-Dedimethyl-1,3-Divinyl Heme

$$$$


definition_checksum: 98f1479c4de11794d60375df5c2006fe
format: sdf
definition:
  Mrv0541 02231216022D          

 43 46  0  0  1  0            999 V2000
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    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
  4  3  1  6  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
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  6  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  2  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
 18 23  1  0  0  0  0
 15 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
 26 28  2  0  0  0  0
 26 29  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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  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
 38 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02200

> <SMILES>
O=C(N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CCC1=CC=CC=C1)CCS(=O)(=O)CC1=CC=CC=C1)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38N2O5S/c38-34(33(25-29-15-7-2-8-16-29)37-35(39)42-26-30-17-9-3-10-18-30)36-32(22-21-28-13-5-1-6-14-28)23-24-43(40,41)27-31-19-11-4-12-20-31/h1-20,32-33H,21-27H2,(H,36,38)(H,37,39)/t32-,33+/m1/s1

> <INCHI_KEY>
InChIKey=VXIINIMESJGNGI-SAIUNTKASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
65.36369459107328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
598.250143026

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H38N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[(1S)-2-phenyl-1-{[(3R)-1-phenyl-5-(phenylmethane)sulfonylpentan-3-yl]carbamoyl}ethyl]carbamate

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.790744023666665

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MASS>
598.752

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.187833089265478

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.335066110995779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.578986840364425

> <JCHEM_POLAR_SURFACE_AREA>
101.57000000000001

> <JCHEM_REFRACTIVITY>
169.02999999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1S)-2-phenyl-1-{[(3R)-1-phenyl-5-phenylmethanesulfonylpentan-3-yl]carbamoyl}ethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02200

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonylmethylbenzene

$$$$


definition_checksum: deb65f9cc153c0f4e553adbc12a66b68
format: sdf
definition:
  Mrv0541 02231216022D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 O   0  5  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
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  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  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  2  0  0  0  0
M  CHG  2   1  -1   6  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02201

> <SMILES>
[O-]C(=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2

> <INCHI_KEY>
InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
7.334352879082738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
101.995308552

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C3H2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedioate

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.3311172683333333

> <ALOGPS_LOGS>
0.53

> <JCHEM_MASS>
102.0456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.919487044057661

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4284239631132736

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
40.662000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malonate ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02201

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Malonate Ion

$$$$


definition_checksum: 5db42ef393661850801980f933bb7f8b
format: sdf
definition:
  Mrv0541 02231216022D          

  6  5  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
    2.0625   -0.7145    0.0000 C   0  0  2  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
    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 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02202

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

> <INCHI_KEY>
InChIKey=PUPZLCDOIYMWBV-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.967830311099734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
90.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-butane-1,3-diol

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.7321443170000002

> <ALOGPS_LOGS>
0.92

> <JCHEM_MASS>
90.121

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.16810027525158

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.413883421143819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4089176560901633

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.837799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-butanediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-Butanediol

$$$$


definition_checksum: d1208400d6bff656bb0c9c11d8984644
format: sdf
definition:
  Mrv0541 02231216022D          

  6  5  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    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  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02203

> <SMILES>
CC(C)(O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3

> <INCHI_KEY>
InChIKey=MWFMGBPGAXYFAR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.81099427321786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
85.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-methylpropanenitrile

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.01888523466666675

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MASS>
85.1045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.7613209888939

> <JCHEM_PKA_STRONGEST_BASIC>
-3.777998199457806

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
22.5324

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetone cyanohydrin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetone Cyanohydrin

$$$$


name: BRZ
definition_checksum: 8bff6c375b2e443866b111789722e6b0
format: sdf
definition:
BRZ
  Mrv0541 02231216022D          

 24 26  0  0  0  0            999 V2000
   -0.4027   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -1.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -0.4635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8109    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -0.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -0.9837    0.0000 H   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 10  1  0  0  0  0
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  4 11  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  1  0  0  0
 12 24  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02205

> <SMILES>
[H][C@]1(CC2=C(O1)C=C1OC(=O)C(=CC1=C2)C(C)(C)C=C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1

> <INCHI_KEY>
InChIKey=JCDLLLXYAICSQV-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.050399055434234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
314.151809192

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-7-(2-hydroxypropan-2-yl)-3-(2-methylbut-3-en-2-yl)-2H,6H,7H-furo[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.300159656333334

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
314.3756

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.296805394678913

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106377320367444

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
88.96780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-7-(2-hydroxypropan-2-yl)-3-(2-methylbut-3-en-2-yl)-6H,7H-furo[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(1,1-Dimethylallyl)-2-(1-Hydroxy-1-Methylethyl)-2,3-Dihydro-7h-Furo[3,2-G]Chromen-7-One

$$$$


definition_checksum: c45425f4c2b12a6f8204e2586c097dc6
format: sdf
definition:
  Mrv0541 02231216022D          

 12 13  0  0  0  0            999 V2000
    2.5645    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   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 C   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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   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
    2.5645    0.8250    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  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
  8 12  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02207

> <SMILES>
[O-][N+](=O)c1cccc2cnnc12

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.026829881028604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.030351387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H4N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-nitroindazole

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.7622404063333337

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MASS>
162.1256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.10133940299250443

> <JCHEM_POLAR_SURFACE_AREA>
71.6

> <JCHEM_REFRACTIVITY>
42.8243

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-nitroindazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02207

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Nitroindazole

$$$$


definition_checksum: 6b1025a3a326f5c24f2451b31f041c8e
format: sdf
definition:
  Mrv0541 02231216022D          

 16 16  0  0  0  0            999 V2000
    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 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
   -0.7145   -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
   -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
   -2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    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
    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
  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
 12 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02209

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
InChIKey=WHOMFKWHIQZTHY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.7178238503204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
249.040223633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12NO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-3.640999575634358

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
249.1577

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.798869153656689

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7391293357611506

> <JCHEM_PKA_STRONGEST_BASIC>
5.554512423881395

> <JCHEM_POLAR_SURFACE_AREA>
120.11000000000001

> <JCHEM_REFRACTIVITY>
54.97820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02209

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyridoxine-5'-Phosphate

$$$$


definition_checksum: dcd4fb165622a217fd48aca531808718
format: sdf
definition:
  Mrv0541 02231216022D          

  8  7  0  0  0  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  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
    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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02210

> <SMILES>
OCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

> <INCHI_KEY>
InChIKey=XXMIOPMDWAUFGU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.253472296171068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
118.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1,6-diol

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.2577806593333332

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MASS>
118.1742

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84394244872207

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394244872207

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6912295772649841

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
33.2656

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexane-1,6-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02210

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexane-1,6-Diol

$$$$


name: RMA
definition_checksum: 9e34f1bcad8a64331008ab1a15889165
format: sdf
definition:
RMA
  Mrv0541 02231216032D          

 15 16  0  0  0  0            999 V2000
   -1.7541    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    0.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823    0.0226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6672   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168   -1.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    0.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  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
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02211

> <SMILES>
[H][C@]1(CCC2=C1C=CC=C2)N(C)CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1

> <INCHI_KEY>
InChIKey=CSVGVHNFFZWQJU-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.690912217909386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
185.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.6869498703333328

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
185.2649

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.544939719663546

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
59.761700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02211

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyl-N-Propargyl-1(R)-Aminoindan

$$$$


definition_checksum: ed1a220c0f606fc9817ad9b77785344a
format: sdf
definition:
  Mrv0541 02231216032D          

 21 22  0  0  1  0            999 V2000
   -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  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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  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
    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
    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  5  0  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  1  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
   -1.4289   -2.4750    0.0000 C   0  0  2  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
   -1.4289   -1.6500    0.0000 C   0  0  1  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  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
  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
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  1  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02213

> <SMILES>
OC[C@@H]1O[C@H](OC2=CC=CC(=C2)[N+]([O-])=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m0/s1

> <INCHI_KEY>
InChIKey=VCCMGHVCRFMITI-SVNGYHJRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.25807662379612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
301.079766461

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.6584034096666662

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MASS>
301.2494

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090910659805

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140331436142

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343715721

> <JCHEM_POLAR_SURFACE_AREA>
145.2

> <JCHEM_REFRACTIVITY>
67.508

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitrophenoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02213

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metanitrophenyl-Alpha-D-Galactoside

$$$$


definition_checksum: 0376bde6becef6b35ff83b81540a35f3
format: sdf
definition:
  Mrv0541 02231216032D          

 23 24  0  0  1  0            999 V2000
   -5.0013   -0.4125    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
   -3.5724   -0.4125    0.0000 C   0  0  1  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
   -2.8579    0.0000    0.0000 C   0  0  2  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
   -2.1434   -0.4125    0.0000 C   0  0  1  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  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
   -1.4289   -1.6500    0.0000 O   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
    0.0000   -2.4750    0.0000 O   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   -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 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
    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
    2.1434   -0.4125    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 10 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  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02214

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)C(=O)NC2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6+/m0/s1

> <INCHI_KEY>
InChIKey=MIBROOURCUHKMD-MRKVFDINSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.974266094874658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
330.081163444

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,5,6,7,8-octahydropteridine-2,4,6,7-tetrone

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-4.777293309666666

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
330.2509

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.284882830661807

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.057451668536355

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788104471976

> <JCHEM_POLAR_SURFACE_AREA>
188.52999999999997

> <JCHEM_REFRACTIVITY>
79.64549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3,5-dihydro-1H-pteridine-2,4,6,7-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02214

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,7-Dioxo-5h-8-Ribitylaminolumazine

$$$$


name: FLE
definition_checksum: 87798819cc4f6701cee70f6bef20f021
format: sdf
definition:
FLE
  Mrv0541 02231216032D          

 17 17  0  0  0  0            999 V2000
    0.2206    0.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    0.1571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2083    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -1.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -1.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    0.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02215

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=LXBURZIESWDWIV-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.156507939241052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
225.100107973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(furan-2-ylformamido)-4-methylpentanoic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.4086665269999998

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
225.2411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.208255668170764

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.896812160878917

> <JCHEM_PKA_STRONGEST_BASIC>
-3.430579504284878

> <JCHEM_POLAR_SURFACE_AREA>
79.54

> <JCHEM_REFRACTIVITY>
56.676100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(furan-2-ylformamido)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02215

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Furoyl-Leucine

$$$$


definition_checksum: c244280d23ba2476b95ee4af82a8fb93
format: sdf
definition:
  Mrv0541 02231216032D          

  8  7  0  0  1  0            999 V2000
   -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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02216

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=IDIDJDIHTAOVLG-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.556713228582215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
135.035399227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-2.404744262255893

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MASS>
135.185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4449295067998698

> <JCHEM_PKA_STRONGEST_BASIC>
9.146384026498897

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
32.8746

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-methylcysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02216

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Methylcysteine

$$$$


name: DPB
definition_checksum: d54701b6bf9531786f4ec92b3946a4fc
format: sdf
definition:
DPB
  Mrv0541 02231216032D          

 31 34  0  0  0  0            999 V2000
    3.4849   -0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -0.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -1.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6358   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -0.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1489    0.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6358    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    0.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8633    0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.9197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -0.7883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -1.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.7252    0.0000 H   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
 23  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
 16  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  1  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 31  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02217

> <SMILES>
[H][C@]1(C[C@]2([H])O[C@@](OC[C@]2([H])O1)(C1=CC=CC=C1)P(O)(O)=O)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1

> <INCHI_KEY>
InChIKey=WTZFKHNHHRPQOU-WSMBLCCSSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.971188944360364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
410.087902106

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N2O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-phenyl-hexahydrofuro[3,2-d][1,3]dioxin-2-yl]phosphonic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
0.9734069016666671

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
410.3151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.289604647534125

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6536966600726082

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8802535720854707

> <JCHEM_POLAR_SURFACE_AREA>
134.63

> <JCHEM_REFRACTIVITY>
93.9335

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2-phenyl-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02217

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dpb-T

$$$$


definition_checksum: 7fd23d2a56cdbb5dd53d843209e07db3
format: sdf
definition:
  Mrv0541 02231216032D          

 22 23  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  2  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  2  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
   -0.7145   -2.8875    0.0000 C   0  0  1  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  2  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  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
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 11  1  6  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  1  0  0  0  0
 14 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
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02218

> <SMILES>
C[C@@H]1O[C@H](O)[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/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8+,9+,10+,11-,12-,13-/m0/s1

> <INCHI_KEY>
InChIKey=RBZIIHWPZWOIDU-IJZUXERNSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.056806599473234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
321.142366717

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H23NO8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-4.072887565333334

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MASS>
321.3236

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.656803755642827

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.306118515623131

> <JCHEM_PKA_STRONGEST_BASIC>
6.731617803432772

> <JCHEM_POLAR_SURFACE_AREA>
162.87

> <JCHEM_REFRACTIVITY>
72.77579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02218

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-Hydroxymethyl-Cyclohexan-6-Yl-1,2,3-Triol]-4,6-Dideoxy-4-Aminoglucopyranoside

$$$$


definition_checksum: 59ed9917386d42381cca42a1b600ebf8
format: sdf
definition:
  Mrv0541 02231216032D          

 14 14  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    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   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    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
    2.8579   -3.3000    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   -4.5375    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  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  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  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
  9 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02219

> <SMILES>
OS(=O)(=O)CCCNC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)

> <INCHI_KEY>
InChIKey=PJWWRFATQTVXHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.012273208073772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
221.108564169

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H19NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(cyclohexylamino)propane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.5317804837349662

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MASS>
221.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5311545586020925

> <JCHEM_PKA_STRONGEST_BASIC>
10.453650237823716

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
55.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CAPS

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02219

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Cyclohexyl-1-Propylsulfonic Acid

$$$$


name: AL8
definition_checksum: c869ff0486acf415421458a01acaefad
format: sdf
definition:
AL8
  Mrv0541 02231216032D          

 26 28  0  0  0  0            999 V2000
   -2.0427   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -0.9767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7732   -2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    1.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -0.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.1517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677    0.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.5158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732    0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.6733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    1.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    1.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -1.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  6  0  0  0
  3 26  1  1  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02220

> <SMILES>
[H][C@@]1(CN(C2=CC=CC(OC)=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=RMOXCYSVWCHXII-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64992043673614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
403.033032739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O5S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.47563950486830725

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
403.497

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.175319580733733

> <JCHEM_PKA_STRONGEST_BASIC>
6.723072107990655

> <JCHEM_POLAR_SURFACE_AREA>
118.8

> <JCHEM_REFRACTIVITY>
92.78279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-(3-methoxyphenyl)-4-(methylamino)-1,1-dioxo-3H,4H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02220

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Al7089a

$$$$


name: IOE
definition_checksum: f85630b889eb8db21fa988cb76bac9e2
format: sdf
definition:
IOE
  Mrv0541 02231216032D          

 23 24  0  0  0  0            999 V2000
    0.7066   -0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    0.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -2.2460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -2.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -2.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    1.4665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    3.9415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    1.4665    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
 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  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02221

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=C(F)C=C(F)C=C1F

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

> <INCHI_KEY>
InChIKey=DVTYOTODFLDHRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.041348819984808

> <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-[(2,4,6-trifluorophenyl)methyl]benzamide

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.806171872

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MASS>
344.309

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.248607105929917

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949474371524895

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3444393894764142

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.45280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfamoyl-N-[(2,4,6-trifluorophenyl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02221

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(2,4,6-Trifluorophenyl)Methyl]-Benzamide

$$$$


