# compounds

definition_checksum: fe5b9567123d23fe71e627095997b247
format: sdf
definition:
  Mrv0541 02231215522D          

 55 57  0  0  1  0            999 V2000
    8.5737  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 N   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 O   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
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  1  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
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    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
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164  -10.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    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
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    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
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -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
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 14 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  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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 44  1  1  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  1  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
 47 52  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01984

> <SMILES>
NC(=N)NCCC[C@@H](NC(=O)C(=O)[C@@H](CC1CCCCC1)NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CC1CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H57N7O10/c39-37(40)41-20-10-17-27(33(49)42-28(18-19-31(46)47)34(50)44-30(36(52)53)22-25-13-6-2-7-14-25)43-35(51)32(48)29(21-24-11-4-1-5-12-24)45-38(54)55-23-26-15-8-3-9-16-26/h3,8-9,15-16,24-25,27-30H,1-2,4-7,10-14,17-23H2,(H,42,49)(H,43,51)(H,44,50)(H,45,54)(H,46,47)(H,52,53)(H4,39,40,41)/t27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
InChIKey=LKCWMWZIRUHWBW-GOGZTAQTSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
82.35991324447873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
771.416691079

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H57N7O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2R)-2-[(3R)-3-{[(benzyloxy)carbonyl]amino}-4-cyclohexyl-2-oxobutanamido]-5-carbamimidamidopentanamido]-4-{[(1R)-1-carboxy-2-cyclohexylethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.249119115844215

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
771.9001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9405927274178247

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2714668323823486

> <JCHEM_PKA_STRONGEST_BASIC>
11.927044728373374

> <JCHEM_POLAR_SURFACE_AREA>
279.19999999999993

> <JCHEM_REFRACTIVITY>
208.98050000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2R)-2-[(3R)-3-{[(benzyloxy)carbonyl]amino}-4-cyclohexyl-2-oxobutanamido]-5-carbamimidamidopentanamido]-4-{[(1R)-1-carboxy-2-cyclohexylethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01984

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[2-(3-Benzyloxycarbonylamino-4-Cyclohexyl-1-Hydroxy-2-Oxo-Butylamino)-5-Guanidino-Pentanoylamino]-4-(1-Carboxy-2-Cyclohexyl-Ethylcarbamoyl)-Butyric Acid

$$$$


definition_checksum: a8253bd8a5cd527a22de9405466063c6
format: sdf
definition:
  Mrv0541 02231215522D          

 15 14  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
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    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  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
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01985

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=SNEIUMQYRCDYCH-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.035673991789412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
216.122240398

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-acetamidopentanoic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-3.3150728885286282

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
216.2376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.729376673324762

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6821119170709866

> <JCHEM_PKA_STRONGEST_BASIC>
12.244879969649634

> <JCHEM_POLAR_SURFACE_AREA>
128.3

> <JCHEM_REFRACTIVITY>
63.3669

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-α-L-acetyl-arginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01985

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Alpha-L-Acetyl-Arginine

$$$$


definition_checksum: b321c7b1fd961420975eebc5c0ac9b9e
format: sdf
definition:
  Mrv0541 02231215522D          

  9  9  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 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
    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 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01986

> <SMILES>
CC1=C(N)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C7H8FN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3

> <INCHI_KEY>
InChIKey=SLDLVGFPFFLYBM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.39884448763734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
125.064077466

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8FN

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-fluoro-2-methylaniline

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.8004431876666667

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MASS>
125.1435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2856392364445526

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
36.016

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-2-methyl-aniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01986

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Fluoro-2-Methyl-Aniline

$$$$


definition_checksum: c13b8dca8b723e1f023d8e1d4b5af6be
format: sdf
definition:
  Mrv0541 02231215522D          

 26 27  0  0  1  0            999 V2000
   -6.6835    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    2.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    3.8961    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4785    4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    5.2237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    5.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    5.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    4.8881    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.2726    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    4.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    4.8881    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.8285    5.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    4.1737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7015    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    4.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    1.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    2.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 14 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 18 21  2  0  0  0  0
 10 22  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  CHG  2   7   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01987

> <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)

> <INCHI_KEY>
InChIKey=AYEKOFBPNLCAJY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85201507296577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
424.037142664

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N4O7P2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-5.811121942051653

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MASS>
424.306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1978567042362194

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778305935861734

> <JCHEM_PKA_STRONGEST_BASIC>
5.534004899065843

> <JCHEM_POLAR_SURFACE_AREA>
171.8

> <JCHEM_REFRACTIVITY>
94.0238

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01987

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiamin Diphosphate

$$$$


definition_checksum: 0399a149ec8c8c158709188115492ed3
format: sdf
definition:
  Mrv0541 02231215522D          

 35 40  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
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
   -0.7145    1.2375    0.0000 N   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
    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    0.0000   -2.4750    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  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
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 11 12  2  0  0  0  0
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  5 13  1  0  0  0  0
  1 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  2  0  0  0  0
 14 29  1  0  0  0  0
 28 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>
DB01988

> <SMILES>
C([C@H]1CN(CCN1)C1=NN=C(C2=CC3=CC=CC=C3C=C2)C(=C1)C1=CC=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1

> <INCHI_KEY>
InChIKey=WFSFNKVFXLIZIY-MHZLTWQESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.079902950729945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
457.226645889

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H27N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
5.4673832393333335

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
457.5689

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.86702393201888

> <JCHEM_POLAR_SURFACE_AREA>
53.94

> <JCHEM_REFRACTIVITY>
142.4934

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine

$$$$


definition_checksum: 7cc3ce7c72b5b844edfb7a0482ef22b0
format: sdf
definition:
  Mrv0541 02231215522D          

 52 55  0  0  1  0            999 V2000
   -0.5831  -13.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464  -12.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277  -11.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543  -11.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909  -10.8712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0411  -10.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674  -10.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869  -10.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147  -11.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -9.6960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2508   -8.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -9.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -9.1282    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.2275   -8.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2012   -8.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -7.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651   -7.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -7.9926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8403   -8.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599   -8.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877   -9.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1351  -10.4531    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    7.7410   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1405   -6.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186   -7.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753   -8.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399   -7.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179   -8.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7393   -7.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0825   -7.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9038   -7.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819   -7.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0386   -8.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2173   -8.6323    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
  5  3  1  6  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  6  0  0  0
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 15 14  1  1  0  0  0
 15 16  1  6  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  CHG  1  34   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01989

> <SMILES>
COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[P@](O)(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H51N6O9P/c1-25(34(45)41-21-12-19-30(41)35(46)50-2)40-52(48,49)31(23-26-13-5-3-6-14-26)39-32(43)28(17-9-10-20-37)38-33(44)29-18-11-22-42(29)36(47)51-24-27-15-7-4-8-16-27/h3-8,13-16,25,28-31H,9-12,17-24,37H2,1-2H3,(H,38,44)(H,39,43)(H2,40,48,49)/p+1/t25-,28+,29-,30-,31-/m0/s1

> <INCHI_KEY>
InChIKey=JVJRALIDWYDPLY-RJHOZCNWSA-O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
75.58229393708179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
743.353338804

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C36H52N6O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-1-[(2R)-6-azaniumyl-2-{[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-2-phenylethyl]({[(2S)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino})phosphinic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.09452914415375917

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MASS>
743.8066

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.287116072383284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0172012720931853

> <JCHEM_PKA_STRONGEST_BASIC>
10.200676068244356

> <JCHEM_POLAR_SURFACE_AREA>
211.32

> <JCHEM_REFRACTIVITY>
203.14329999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(2R)-6-aminio-2-{[(2S)-1-[(benzyloxy)carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-2-phenylethyl[(2S)-1-[(2S)-2-(methoxycarbonyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]aminophosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01989

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbobenzoxy-Pro-Lys-Phe-Y(Po2)-Ala-Pro-Ome

$$$$


definition_checksum: c6e7244f25a3ba41cb9d471ffaf20a16
format: sdf
definition:
  Mrv0541 02231215532D          

 32 35  0  0  1  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4303   -2.8403    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.9824   -2.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0434   -3.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8172   -2.2882    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  1  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01990

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](CC[C@@]4(C)[C@@H]3CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
InChIKey=BHYOQNUELFTYRT-MFYRMPRMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.98292140963694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
466.31168065

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H46O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,5R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
7.1678747986666655

> <ALOGPS_LOGS>
-6.80

> <JCHEM_MASS>
466.717

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632758118093493

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
130.60829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesterol-sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01990

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cholesterol-Sulfate

$$$$


definition_checksum: 76c42b101452b2118564647b26d1d0e7
format: sdf
definition:
  Mrv0541 02231215532D          

 30 30  0  0  1  0            999 V2000
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    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   -8.2500    0.0000 C   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
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    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
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   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
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    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
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    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
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
  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
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
 18 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01991

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](CC(=O)NO)CO[C@@H](CO)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18-,21-,22-/m0/s1

> <INCHI_KEY>
InChIKey=INAPDIIIYSWKOC-GPHNJDIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.97035483838867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
431.288302671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H41NO7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-3-hydroxy-5-[(hydroxycarbamoyl)methyl]-2-(hydroxymethyl)oxan-4-yl tetradecanoate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.947422095333332

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
431.5634

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.095531059894832

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.902649620902412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978402259710826

> <JCHEM_POLAR_SURFACE_AREA>
125.32000000000001

> <JCHEM_REFRACTIVITY>
112.4554

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-3-hydroxy-5-[(hydroxycarbamoyl)methyl]-2-(hydroxymethyl)oxan-4-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tu-514

$$$$


definition_checksum: 0e98986c142eedfea5a2a4d08b46832a
format: sdf
definition:
  Mrv0541 02231215532D          

 21 21  0  0  1  0            999 V2000
   -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  1  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 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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01993

> <SMILES>
C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=WACJCHFWJNNBPR-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.924358872269927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
320.07733742

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N2O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-4.247986508897575

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
320.2356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.953396411070302

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0252146439637815

> <JCHEM_PKA_STRONGEST_BASIC>
9.858853075162306

> <JCHEM_POLAR_SURFACE_AREA>
149.20999999999998

> <JCHEM_REFRACTIVITY>
71.9888

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PDA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01993

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5'-Phosphopyridoxyl)-D-Alanine

$$$$


definition_checksum: 06b0f78db7fb00a1f44160e3e9dd52c9
format: sdf
definition:
  Mrv0541 02231215532D          

 17 19  0  0  0  0            999 V2000
    5.5322   -2.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01994

> <SMILES>
OCCNC1=NC=NC2=C1N=C1C=CC=CN21

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)

> <INCHI_KEY>
InChIKey=QBILBVYKWQWDQJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.915926035099794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
229.096359999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({pyrido[2,1-h]purin-4-yl}amino)ethan-1-ol

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-0.014637029333333353

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
229.2379

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.4383338564022

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.334775017201029

> <JCHEM_PKA_STRONGEST_BASIC>
0.5896078532084184

> <JCHEM_POLAR_SURFACE_AREA>
75.34

> <JCHEM_REFRACTIVITY>
65.3086

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{pyrido[2,1-h]purin-4-ylamino}ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01994

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Pyrido[1,2-E]Purin-4-Yl)Amino-Ethanol

$$$$


definition_checksum: fd5f2bf2af0a9431533de45ba35d3eb6
format: sdf
definition:
  Mrv0541 02231215532D          

 22 23  0  0  1  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    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
  5  4  1  6  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  1  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01995

> <SMILES>
CC1=CN([C@@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C(=O)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7+,9+/m0/s1

> <INCHI_KEY>
InChIKey=NJQONZSFUKNYOY-XZMZPDFPSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.009419895493142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
337.067501015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N3O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-3.082194115107185

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MASS>
337.2231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.251323686109039

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2441337557153265

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21744594638738934

> <JCHEM_POLAR_SURFACE_AREA>
175.14000000000001

> <JCHEM_REFRACTIVITY>
69.7748

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01995

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methylcytidine-5'-Monophosphate

$$$$


definition_checksum: 05ed79ad87c77b4b09ce940f28892667
format: sdf
definition:
  Mrv0541 02231215532D          

  7  7  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01996

> <SMILES>
CC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3

> <INCHI_KEY>
InChIKey=ITQTTZVARXURQS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.311548838665844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
93.057849229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpyridine

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.2689947783333335

> <ALOGPS_LOGS>
0.33

> <JCHEM_MASS>
93.1265

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.627866775155743

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
28.942299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylpyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01996

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Methylpyridine

$$$$


definition_checksum: d373c19388567632c0754c578bbcafa2
format: sdf
definition:
  Mrv0541 02231215532D          

 13 14  0  0  0  0            999 V2000
    3.9934    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
    2.5645    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
    1.5249   -1.0396    0.0000 Br  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  1  0  0  0  0
  9 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
  4 13  4  0  0  0  0
  8 13  4  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01997

> <SMILES>
[O-][N+](=O)c1cccc2c(Br)nnc12

> <INCHI_IDENTIFIER>
InChI=1S/C7H3BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H

> <INCHI_KEY>
InChIKey=CCYVFYFSJBZPAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.54740556915745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
239.940864002

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H3BrN3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-7-nitroindazole

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.7365150460000003

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
241.022

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1276844590201263

> <JCHEM_POLAR_SURFACE_AREA>
71.6

> <JCHEM_REFRACTIVITY>
51.2893

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-7-nitroindazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01997

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Bromo-7-Nitroindazole

$$$$


definition_checksum: 054a7f84c55d6c8853d6fdd7a214f2bb
format: sdf
definition:
  Mrv0541 02231215532D          

 31 32  0  0  1  0            999 V2000
    3.1957   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -6.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6246   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391   -6.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680   -6.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970   -6.7186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1970   -5.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114   -7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259   -6.7186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3796   -7.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9316   -6.4410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4836   -7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2287   -7.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5991   -5.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3527   -6.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0202   -5.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7738   -6.1423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4413   -5.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550   -4.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8601   -6.9628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6138   -7.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1926   -7.4477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2789   -8.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390   -7.1122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7715   -7.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5191   -5.7266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8547   -4.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   -5.8981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0990   -5.3461    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
  8  9  1  1  0  0  0
  8 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  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 13 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01998

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12+,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1

> <INCHI_KEY>
InChIKey=IMFJFQAURAFEAH-WXZRAZJNSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.3321645684149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
454.241412058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H38O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(2S,3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2R)-2-hydroxynonyl]oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.3069344800000002

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
454.5091

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.40081530948067

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848674462502135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.723323316838604

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
105.58730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(2S,3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2R)-2-hydroxynonyl]oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01998

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol

$$$$


definition_checksum: 451ac0c399f1b324c3d51f663b19133f
format: sdf
definition:
  Mrv0541 02231215532D          

 64 72  0  0  0  0            999 V2000
   -0.3717    2.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    2.1591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950    2.7474    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8049    1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4129    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -0.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4901    1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5091    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8672    2.0039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    2.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    2.5823    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9663   -1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -1.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793   -2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789   -2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422   -3.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304   -4.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -5.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -5.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -4.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7120   -5.6467    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003   -6.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -6.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2904   -5.0584    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6444   -3.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -4.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -3.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -3.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -3.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -4.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -5.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -4.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -5.4915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170   -6.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -4.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -6.0698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9623   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -1.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11  8  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  2  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
 28 32  1  0  0  0  0
 30 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  4  0  0  0  0
 45 46  4  0  0  0  0
 46 47  4  0  0  0  0
 47 48  4  0  0  0  0
 44 48  4  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
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 49 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 11 63  1  0  0  0  0
 63 64  2  0  0  0  0
 60 64  1  0  0  0  0
M  CHG  4   4  -1  27  -1  43  -1  59  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01999

> <SMILES>
OS(O)([O-])C1=CC=C(C=C1)C1=C2NC(C=C2)=C(C2=N\C(C=C2)=C(/c2ccc(n2)\C(=C2\C=CC1=N2)C1=CC=C(C=C1)S(O)(O)[O-])C1=CC=C(C=C1)S(O)(O)[O-])C1=CC=C(C=C1)S(O)(O)[O-]

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
100.57905797746844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
937.0977803

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_FORMULA>
C44H33N4O12S4

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
7.351192362333332

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
938.012

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.63951609728543

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.333190795683876

> <JCHEM_PKA_STRONGEST_BASIC>
5.154762056490101

> <JCHEM_POLAR_SURFACE_AREA>
308.53999999999996

> <JCHEM_REFRACTIVITY>
238.22049999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-03 g/l

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01999

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine

$$$$


name: CLT
definition_checksum: 10e0d2cee2966f43012852a0630805fc
format: sdf
definition:
CLT
  Mrv0541 02231215532D          

 12 12  0  0  0  0            999 V2000
    1.4968    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -0.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  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
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02000

> <SMILES>
OC(=O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

> <INCHI_KEY>
InChIKey=OBKXEAXTFZPCHS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.993599327584633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
164.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenylbutanoic acid

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.5001314353333326

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
164.2011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.809429616812308

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.56760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-phenyl-butyric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02000

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gamma-Phenyl-Butyric Acid

$$$$


name: TQ6
definition_checksum: 055822695eadb4ae945ce5f683e4c0b7
format: sdf
definition:
TQ6
  Mrv0541 02231215532D          

 25 28  0  0  0  0            999 V2000
   -2.5498    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.4106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    2.6481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788    2.6481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    0.1731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.1731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -1.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659   -2.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 12  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  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02001

> <SMILES>
NC1=NC2=C(C(N)=N1)C(SC1=CC=C(C=C1)N1CCOCC1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)

> <INCHI_KEY>
InChIKey=CZLWCJRHDBTCGQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64224172149721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
353.131030945

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19N5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[4-(morpholin-4-yl)phenyl]sulfanyl}quinazoline-2,4-diamine

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.118747053

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
353.441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.66964148200225

> <JCHEM_PKA_STRONGEST_BASIC>
6.593304755079087

> <JCHEM_POLAR_SURFACE_AREA>
90.28999999999999

> <JCHEM_REFRACTIVITY>
104.64800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4-(morpholin-4-yl)phenyl]sulfanyl}quinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine

$$$$


definition_checksum: 45a245e2add9435b7848e4d057f8dde3
format: sdf
definition:
  Mrv0541 02231215532D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    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
    2.0625    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  2  0  0  0  0
  2  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>
DB02002

> <SMILES>
NC(=C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)

> <INCHI_KEY>
InChIKey=IUMRWGYGZHKZKF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.125215403284908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
86.048012824

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoprop-2-enamide

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.4298339133333333

> <ALOGPS_LOGS>
0.45

> <JCHEM_MASS>
86.0925

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.27332038420041

> <JCHEM_PKA_STRONGEST_BASIC>
3.202485168419197

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
22.738500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoprop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02002

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Aminoprop-2-Enamide

$$$$


definition_checksum: f34c9232a0ca06ed293436587c7266b3
format: sdf
definition:
  Mrv0541 02231215532D          

 30 36  0  0  0  0            999 V2000
    4.7452    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.3263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.0713    0.0000 Ru  0  2  0  0  0  0  0  0  0  0  0  0
    2.3196    0.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    2.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -0.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.3263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  1  6  4  0  0  0  0
  5  7  1  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
  7 12  4  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 19 24  4  0  0  0  0
 24 25  1  0  0  0  0
 25 26  4  0  0  0  0
 26 27  4  0  0  0  0
 27 28  4  0  0  0  0
 28 29  4  0  0  0  0
 29 30  4  0  0  0  0
 13 30  1  0  0  0  0
 25 30  4  0  0  0  0
M  CHG  1  13   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02003

> <SMILES>
C1=CN(C=N1)[Ru++]123n4ccccc4-c4ccccn14.c1ccn2c(c1)-c1ccccn31

> <INCHI_IDENTIFIER>
InChI=1S/2C10H8N2.C3H3N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-5-3-4-1;/h2*1-8H;1-3H;/q-2;;-1;+5/b10-9-;;;

> <INCHI_KEY>
InChIKey=GVITYPUIQGNBFS-BZKIHGKGSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28285111561959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
481.071469141

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C23H19N6Ru

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
2.6408999999999994

> <JCHEM_MASS>
480.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
4.272267577210121

> <JCHEM_POLAR_SURFACE_AREA>
37.54

> <JCHEM_REFRACTIVITY>
120.37190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Delta-Bis(2,2'-Bipyridine)Imidazole Ruthenium (Ii)

$$$$


name: 5AP
definition_checksum: 0dfd6f59108cc987298b2c0df092ace1
format: sdf
definition:
5AP
  Mrv0541 02231215532D          

 27 29  0  0  0  0            999 V2000
    1.5485   -0.0062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -2.4812    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   -2.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -1.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -0.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   -0.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    2.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    2.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    1.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    2.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    2.4688    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  8  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  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  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02004

> <SMILES>
COC1=CC(=CC(OC)=C1)C1=NC(=C(CN)C(N)=N1)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)

> <INCHI_KEY>
InChIKey=RCJFINNFYUNFGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.43863716658216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
404.080681254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18Cl2N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.156124067666666

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
405.278

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.768991473256563

> <JCHEM_PKA_STRONGEST_BASIC>
8.804272047728187

> <JCHEM_POLAR_SURFACE_AREA>
96.28000000000002

> <JCHEM_REFRACTIVITY>
118.92089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02004

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine

$$$$


definition_checksum: 24bb6475dea83b7b5a87b8fbcb4005e8
format: sdf
definition:
  Mrv0541 02231215532D          

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

> <DATABASE_ID>
DB02005

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2+

> <INCHI_KEY>
InChIKey=IWARWSDDJHGZOW-NSCUHMNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.633971655586603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
114.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-2-oxopent-3-enoic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.208801955

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MASS>
114.0993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2163772509869792

> <JCHEM_PKA_STRONGEST_BASIC>
-9.68951946282817

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
28.3109

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-3-pentenoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02005

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Oxo-3-Pentenoic Acid

$$$$


definition_checksum: bd9f0769a882a4190e987ac2cf4de1c4
format: sdf
definition:
  Mrv0541 02231215532D          

 34 38  0  0  1  0            999 V2000
    0.2122    0.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0407   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.2302    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -0.1881    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 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
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02006

> <SMILES>
OO[C@@]1(CC2=CC=C(Br)C=C2)N=C2[C@H](CC3=CC=CC=C3)NC(=CN2C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26+/m0/s1

> <INCHI_KEY>
InChIKey=UCEOLAINXJPTDK-BKMJKUGQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.85697244311065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
519.079368854

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H22BrN3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,8S)-8-benzyl-2-[(4-bromophenyl)methyl]-2-hydroperoxy-6-(4-hydroxyphenyl)-2H,3H,7H,8H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.069165229666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
520.375

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.570131266778782

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49927292876811

> <JCHEM_PKA_STRONGEST_BASIC>
4.21220700631698

> <JCHEM_POLAR_SURFACE_AREA>
94.39

> <JCHEM_REFRACTIVITY>
131.3817

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
br-coeleneterazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Br-Coeleneterazine

$$$$


definition_checksum: ac23f88d834be0e32ede91b11908a42f
format: sdf
definition:
  Mrv0541 02231215532D          

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

> <DATABASE_ID>
DB02007

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

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

> <INCHI_KEY>
InChIKey=NBSCHQHZLSJFNQ-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.864208705348087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
260.029718526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O9P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
260.1358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222936327751123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64935696086094

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02007

> <DRUG_GROUPS>
experimental

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

$$$$


name: FTB
definition_checksum: 1f69d3153a6d04de2b80c17d48558216
format: sdf
definition:
FTB
  Mrv0541 02231215532D          

 34 37  0  0  0  0            999 V2000
   -4.5107    2.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    2.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -1.3278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -2.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -1.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -2.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -2.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -2.3104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  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
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 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  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
 20 21  1  0  0  0  0
 20 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
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02008

> <SMILES>
CCCCN1C2=C(NC(CC3=CC=C(NC(C)=O)C=C3)=N2)C(=O)N(CC2=CC=CC=C2F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)

> <INCHI_KEY>
InChIKey=JHSHXKJSPVHPCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.18355031024064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
463.201967928

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H26FN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-({3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}methyl)phenyl]acetamide

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.616867328666666

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
463.504

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.484137699045654

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.857843864360126

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6909255774549531

> <JCHEM_POLAR_SURFACE_AREA>
98.4

> <JCHEM_REFRACTIVITY>
127.6627

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-({3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl}methyl)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02008

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine

$$$$


definition_checksum: ac0fc41fe9aa823555655ce59be39733
format: sdf
definition:
  Mrv0541 02231215532D          

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   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6909   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1034   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -6.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -7.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -7.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7679   -8.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9609   -8.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -8.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801   -8.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932   -8.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216   -7.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9239   -7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435   -1.3654    0.0000 C   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
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   -0.1435   -0.0305    0.0000 O   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 C   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  6  1  6  0  0  0
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  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
  8 13  1  0  0  0  0
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 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 29 38  1  0  0  0  0
 33 38  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
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 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02009

> <SMILES>
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC3=C(O2)C=CC=C3)CCN1C[C@@H](O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30-,33-,34+,36+/m0/s1

> <INCHI_KEY>
InChIKey=AOMZDQMIOCTPQP-ADGPBILTSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
72.74096357483936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
652.362470666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H48N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4S)-4-benzyl-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.106727809333332

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
652.8222

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.208022674622946

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.190971218042645

> <JCHEM_PKA_STRONGEST_BASIC>
7.8811693170965915

> <JCHEM_POLAR_SURFACE_AREA>
118.28

> <JCHEM_REFRACTIVITY>
186.7695999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4S)-4-benzyl-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butylpiperazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02009

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-756,423

$$$$


definition_checksum: 404a677a1707f7777afdef0c24cfc0bd
format: sdf
definition:
  Mrv0541 02231215542D          

 35 42  0  0  1  0            999 V2000
    5.1511    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    2.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    1.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0163    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    0.4756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6680    0.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116    0.4010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2350    0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1999    1.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694    2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663   -0.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3670   -0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3104   -1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825   -1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -0.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -3.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   -3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -3.6225    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  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 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
 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
 24 29  1  0  0  0  0
  5 29  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02010

> <SMILES>
CN[C@@H]1C[C@@H]2O[C@](C)([C@@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20+,26-,28-/m1/s1

> <INCHI_KEY>
InChIKey=HKSZLNNOFSGOKW-UCBFMKAXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.382956970767154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
466.200490718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H26N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),20(27),21,23,25-nonaen-16-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.969673164333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
466.531

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.478113174418468

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.144814219414428

> <JCHEM_PKA_STRONGEST_BASIC>
9.55360394965467

> <JCHEM_POLAR_SURFACE_AREA>
69.45

> <JCHEM_REFRACTIVITY>
132.37210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
staurosporine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02010

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Staurosporine

$$$$


definition_checksum: 0863fa76df41aaedd925196fa68ead4e
format: sdf
definition:
  Mrv0541 02231215542D          

 16 15  0  0  1  0            999 V2000
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02011

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=FCIHAQFHXJOLIF-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.613343271430395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
254.066772734

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15N2O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(2-phosphonoacetamido)pentanoic acid

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-4.251105610184412

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
254.1776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.303405671892135

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4802191281769197

> <JCHEM_PKA_STRONGEST_BASIC>
9.278727454152937

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
53.6426

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-(2-phosphonoacetamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02011

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(Phosphonoacetyl)-L-Ornithine

$$$$


definition_checksum: 32c1c5d77ab416197e74abb3ad87e24a
format: sdf
definition:
  Mrv0541 02231215542D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    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 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  5  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  2  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02013

> <SMILES>
[Fe]O[Fe]N=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/2Fe.N3.O/c;;1-3-2;/q;+1;-1;

> <INCHI_KEY>
InChIKey=GTUZFHRZTDZJHZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.931125904224082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
169.874020903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
Fe2N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
azido(ferriooxy)iron

> <JCHEM_LOGP>
1.7934

> <JCHEM_MASS>
169.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.632168938702343

> <JCHEM_POLAR_SURFACE_AREA>
38.66

> <JCHEM_REFRACTIVITY>
12.2215

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
monoazido-mu-oxo-diiron

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Monoazido-Mu-Oxo-Diiron

$$$$


name: 234
definition_checksum: f2910bbf6139cbf4290850f2864aa782
format: sdf
definition:
234
  Mrv0541 02231215542D          

 30 32  0  0  0  0            999 V2000
    2.4048   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -3.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -3.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -4.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229   -3.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -5.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -5.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    3.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    3.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    2.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    3.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    3.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    1.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -2.3297    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
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 29  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 27  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
 20 26  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02014

> <SMILES>
COC(=O)C1=C(O)C=CC=C1OC\C=C\C1=CC(C2=CC(=NO2)C(O)=O)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+

> <INCHI_KEY>
InChIKey=QKHWJUMLYAYZFS-ONEGZZNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09210029594857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
413.091080076

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16FNO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl]phenyl}-1,2-oxazole-3-carboxylic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.617782038666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
413.3526

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.781728238606275

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.903953084660305

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6231750300365806

> <JCHEM_POLAR_SURFACE_AREA>
119.09000000000002

> <JCHEM_REFRACTIVITY>
105.01489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compound 9

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02014

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Compound 9

$$$$


definition_checksum: b6cf31209aa52151a1a355b938502ec9
format: sdf
definition:
  Mrv0541 02231215542D          

 32 34  0  0  1  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
    1.4289   -1.6500    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  2  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
    7.8592    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
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   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
    5.7158    4.9500    0.0000 O   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 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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  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
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 10 31  2  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02015

> <SMILES>
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)=N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=OZRNSSUDZOLUSN-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87741077302008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
443.155331439

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N7O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.8149131687567994

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
443.4133

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1746107797012035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.381549452666046

> <JCHEM_PKA_STRONGEST_BASIC>
3.2341353479057933

> <JCHEM_POLAR_SURFACE_AREA>
207.59999999999994

> <JCHEM_REFRACTIVITY>
120.99139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02015

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydrofolic Acid

$$$$


definition_checksum: cbecb73b943131b1f99712aa3832f235
format: sdf
definition:
  Mrv0541 02231215542D          

 28 29  0  0  0  0            999 V2000
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   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
    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
    2.1434   -4.5375    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
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 F   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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    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   -4.5375    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 Br  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   -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
    9.2881   -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
  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
  2 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>
DB02016

> <SMILES>
CN(CCCCCCOC1=CC=C(C(=O)C2=CC=C(Br)C=C2)C(F)=C1)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3

> <INCHI_KEY>
InChIKey=CMYCCJYVZIMDFU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0567694703727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
447.120919965

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27BrFNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{4-[(4-bromophenyl)carbonyl]-3-fluorophenoxy}hexyl)(methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
6.402736235

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MASS>
448.368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.417815838652613

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
116.8297

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{4-[(4-bromophenyl)carbonyl]-3-fluorophenoxy}hexyl)(methyl)prop-2-en-1-ylamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02016

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R048-8071

$$$$


definition_checksum: 7af97e46b6202528ee6f74ac56e7712f
format: sdf
definition:
  Mrv0541 02231215542D          

 25 27  0  0  1  0            999 V2000
    6.2102   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    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
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02017

> <SMILES>
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C3=NC=CN3[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9+,10+,11-,12+,14-/m0/s1

> <INCHI_KEY>
InChIKey=CSXOUJBOYXGFCL-QECVZKADSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.11601767747539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
362.132530312

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(5S,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-4.2371405840000005

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MASS>
362.3325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.530330711839678

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.981647227003686

> <JCHEM_PKA_STRONGEST_BASIC>
5.559656630353259

> <JCHEM_POLAR_SURFACE_AREA>
177.89

> <JCHEM_REFRACTIVITY>
78.12950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(5S,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02017

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Imidazole-Derived Cellobiose

$$$$


definition_checksum: 263caaeb6dca7d1fad019fa7ecff3aed
format: sdf
definition:
  Mrv0541 02231215542D          

 15 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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 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
    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  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
 11 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02018

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)

> <INCHI_KEY>
InChIKey=ZXBYWYQEQQBMBT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.852849779151857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
206.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-carbamimidoylphenyl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.8243041511089575

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MASS>
206.198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.817867793353738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.108594668634449

> <JCHEM_PKA_STRONGEST_BASIC>
11.49322324556116

> <JCHEM_POLAR_SURFACE_AREA>
104.24000000000001

> <JCHEM_REFRACTIVITY>
64.38410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amido phenyl pyruvic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02018

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Amido Phenyl Pyruvic Acid

$$$$


name: ADL
definition_checksum: 464fa96eba013468160d4b831f22098c
format: sdf
definition:
ADL
  Mrv0541 02231215542D          

 21 23  0  0  0  0            999 V2000
    2.7924   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234    1.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    1.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  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
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  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
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02019

> <SMILES>
OC(=O)CC1=C(O)C2=C(CC3=C(C(O)=CC=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)

> <INCHI_KEY>
InChIKey=IXLRLZOYKJERRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.286267537019473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
284.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,8-dihydroxy-9-oxo-9,10-dihydroanthracen-2-yl)acetic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.881764710333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
284.2635

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.589089005012154

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.408336410947134

> <JCHEM_PKA_STRONGEST_BASIC>
-4.415277510312799

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
75.58209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl dithranol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02019

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetyl Dithranol

$$$$


name: ALR
definition_checksum: 3ff48ff4f835232b17c63b8a0243da2e
format: sdf
definition:
ALR
  Mrv0541 02231215542D          

 19 21  0  0  0  0            999 V2000
   -0.2498   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    1.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    0.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02020

> <SMILES>
OC(=O)CN1C(=O)C2=CC=CC3=CC=CC(C1=O)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)

> <INCHI_KEY>
InChIKey=GCUCIFQCGJIRNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.576426479387553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
255.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}acetic acid

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.3845591689999996

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
255.2256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4518326159921635

> <JCHEM_PKA_STRONGEST_BASIC>
-6.613963494984546

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
66.74630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alrestatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02020

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alrestatin

$$$$


definition_checksum: e27457aab058b071ffeb2bd8ff0a84b2
format: sdf
definition:
  Mrv0541 02231215542D          

 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>
DB02021

> <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>
DB02021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fidarestat

$$$$


definition_checksum: 2b8a6b2916c8d02a919821e647b30853
format: sdf
definition:
  Mrv0541 02231215542D          

 10 10  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 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 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  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 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  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02022

> <SMILES>
CC1=NC=C(CO)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)

> <INCHI_KEY>
InChIKey=VUTBELPREDJDDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.197332243457687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
139.074561925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-amino-2-methylpyrimidin-5-yl)methanol

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.36044671066666667

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MASS>
139.1552

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.411032868169844

> <JCHEM_PKA_STRONGEST_BASIC>
6.17188544677804

> <JCHEM_POLAR_SURFACE_AREA>
72.03

> <JCHEM_REFRACTIVITY>
39.1765

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toxopyrimidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02022

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Amino-5-Hydroxymethyl-2-Methylpyrimidine

$$$$


definition_checksum: 2a689e2c30f3a363550a7475155e7c7a
format: sdf
definition:
  Mrv0541 02231215542D          

 24 26  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  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
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 14 21  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02023

> <SMILES>
NC1=NC2=C(NC(=O)N2[C@H]2C[C@@H](O)[C@H](COP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5-/m1/s1

> <INCHI_KEY>
InChIKey=AQIVLFLYHYFRKU-MROZADKFSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.61950934448152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
363.057998961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5R)-5-(2-amino-6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-2.7281153003105465

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MASS>
363.2206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.236514328814948

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2196092824672942

> <JCHEM_PKA_STRONGEST_BASIC>
3.285745748123328

> <JCHEM_POLAR_SURFACE_AREA>
196.03999999999996

> <JCHEM_REFRACTIVITY>
83.7663

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02023

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Oxo-2'-Deoxy-Guanosine-5'-Monophosphate

$$$$


definition_checksum: 6b25e06d1ab42f415554000109803457
format: sdf
definition:
  Mrv0541 02231215542D          

 11 11  0  0  0  0            999 V2000
   -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
    0.7145    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  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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02024

> <SMILES>
OC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

> <INCHI_KEY>
InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.943854511513786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
150.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.0555627703333332

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
150.1745

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.728925328917475

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.9666

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylpropionic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02024

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-phenylpropionic acid

> <SYNONYMS>
3-Phenylpropanoic acid; 3PP; beta-Phenylpropionic acid

$$$$


definition_checksum: b343f603d150d4a16a1e74773157a64d
format: sdf
definition:
  Mrv0541 02231215542D          

 24 23  0  0  1  0            999 V2000
    9.0330   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976   -8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -7.2404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8503   -7.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -7.2404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2912   -8.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -8.3206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -6.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -7.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0816   -7.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -5.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -5.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -6.1602    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  1  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  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02025

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

> <INCHI_KEY>
InChIKey=BYEIJZFKOAXBBV-ATZCPNFKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0284886689095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
363.146406237

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H25N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(1R)-1-{[(1R)-1-carboxy-2-methylpropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-2.9638359563225976

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MASS>
363.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.901149597916209

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.939474224012756

> <JCHEM_PKA_STRONGEST_BASIC>
9.152598750222015

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
87.20539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aadcv

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02025

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-D-(a-Aminoadipoyl)-L-Cysteinyl-D-Valine

$$$$


definition_checksum: 00d84466bd6360f7cc9e81d1ffa7e88b
format: sdf
definition:
  Mrv0541 02231215542D          

 32 34  0  0  1  0            999 V2000
   -9.7418   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0273   -0.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0273   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7418   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4954   -1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0475   -2.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6350   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8280   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2760   -3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4690   -3.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5309   -4.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3379   -4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5928   -5.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8899   -3.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3128   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3128    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5983    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5983   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1694    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405    0.8896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0260    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826    0.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970   -0.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    2.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    2.1271    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  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
  9 10  1  0  0  0  0
  9 11  2  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
  7 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02026

> <SMILES>
CN(CC1=COC2=C1C(N)=NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=WXINNGCGSCFUCR-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3141357482252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
442.160082466

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N6O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({4-[({2,4-diaminofuro[2,3-d]pyrimidin-5-yl}methyl)(methyl)amino]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-0.5832459415241503

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
442.4253

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.912811623110837

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.218249005139688

> <JCHEM_PKA_STRONGEST_BASIC>
4.479444198828971

> <JCHEM_POLAR_SURFACE_AREA>
197.89999999999998

> <JCHEM_REFRACTIVITY>
115.56149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({4-[({2,4-diaminofuro[2,3-d]pyrimidin-5-yl}methyl)(methyl)amino]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02026

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Furo[2,3d]Pyrimidine Antifolate

$$$$


definition_checksum: 470bd03b06e8d571d8e06fd4589c71e6
format: sdf
definition:
  Mrv0541 02231215542D          

 17 16  0  0  1  0            999 V2000
    4.7586    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02027

> <SMILES>
NCCNC[C@@H](N)CCCNC(=N)N[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=RMSWBHUVFNFNIZ-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.981611012078623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
247.175672951

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H21N7O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-nitroguanidine

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.377279099589568

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
247.298

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.304250371150621

> <JCHEM_PKA_STRONGEST_BASIC>
9.723610828357675

> <JCHEM_POLAR_SURFACE_AREA>
157.79999999999998

> <JCHEM_REFRACTIVITY>
75.42389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-nitroguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02027

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(4s)-4-Amino-5-[(2-Aminoethyl)Amino]Pentyl}-N'-Nitroguanidine

$$$$


definition_checksum: 0b350b3b3acbc8a22e72f38252a88ec4
format: sdf
definition:
  Mrv0541 02231215542D          

 29 29  0  0  1  0            999 V2000
   -2.8018   -2.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -2.7055    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
   -1.6578   -4.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -3.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -3.4982    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.9429   -4.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -3.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9185   -3.6963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1473   -2.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906   -4.2908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2914   -4.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -5.0834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8338   -5.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -5.4797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -5.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328   -6.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -4.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -5.2816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2321   -6.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -6.2724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -5.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -7.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -6.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -4.6871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0880   -4.8853    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
  3  5  1  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  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  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
 22 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02028

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5-,6-,7+,8+,9-/m1/s1

> <INCHI_KEY>
InChIKey=JBQPYAMQMBKZDT-CMLZIERQSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
36.80053306081352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
491.983508718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H19O17P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,3R,4S,5R,6R)-2,3,5-trihydroxy-4-{[hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-4.784386238333333

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MASS>
492.1582

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1992282654526951

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6236014774065293

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679538618266445

> <JCHEM_POLAR_SURFACE_AREA>
287.27

> <JCHEM_REFRACTIVITY>
84.21389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5R,6R)-2,3,5-trihydroxy-4-{[hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Alpha-Glycerophospho-D-Myo-Inositol-4,5-Bis-Phosphate

$$$$


name: CIU
definition_checksum: 0f0edbefa563a33ca94067785b13ab0e
format: sdf
definition:
CIU
  Mrv0541 02231215542D          

 17 18  0  0  0  0            999 V2000
   -0.8917    2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    0.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773   -0.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -0.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -3.8798    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -3.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02029

> <SMILES>
IC1=CC=C(NC(=O)NC2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)

> <INCHI_KEY>
InChIKey=AQTBUVAFYDVTFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.631181260463286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.038556596

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17IN2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyclohexyl-1-(4-iodophenyl)urea

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.829301725333334

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
344.1914

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.508920848731151

> <JCHEM_PKA_STRONGEST_BASIC>
-2.446000586425966

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
78.87110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-cyclohexyl-1-(4-iodophenyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Cyclohexyl-N'-(4-Iodophenyl)Urea

$$$$


definition_checksum: 45ea89ae43763ed32b883ef2511957e2
format: sdf
definition:
  Mrv0541 02231215542D          

 24 26  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    4.0549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    4.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643    5.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    5.8453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    6.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    6.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    5.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    4.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435    5.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    3.6424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9115    3.6424    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  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 12  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02030

> <SMILES>
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=ZMRGXEJKZPRBPJ-IGQOVBAYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.82409306423966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
358.092987484

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19N2O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-1.513658450999334

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
358.2836

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.44340389593101

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2246976829386815

> <JCHEM_PKA_STRONGEST_BASIC>
5.805156458191586

> <JCHEM_POLAR_SURFACE_AREA>
134.27

> <JCHEM_REFRACTIVITY>
82.5201

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02030

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Ribazole-5'-Phosphate

$$$$


definition_checksum: 34c58d5e7b5aa675292777cfdb4cbc17
format: sdf
definition:
  Mrv0541 02231215542D          

 32 34  0  0  1  0            999 V2000
   -7.1447    2.4750    0.0000 N   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
   -5.7158    2.4750    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   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
   -2.1434    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
    0.0000    6.6000    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
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   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    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    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  1  0  0  0  0
  7  8  1  6  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
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  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  1  0  0  0  0
 25 27  2  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02031

> <SMILES>
NC1=NC2=C(N[C@H](CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=MSTNYGQPCMXVAQ-VXGBXAGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.98463009021094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
445.170981503

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N7O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-3.212081422461993

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
445.4292

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8541901192466423

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.199839674613213

> <JCHEM_PKA_STRONGEST_BASIC>
4.620329580710994

> <JCHEM_POLAR_SURFACE_AREA>
207.26999999999998

> <JCHEM_REFRACTIVITY>
121.58659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[4-({[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02031

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6s)-5,6,7,8-Tetrahydrofolate

$$$$


name: MCO
definition_checksum: bb5191d3b4519f85869c7a5af7474934
format: sdf
definition:
MCO
  Mrv0541 02231215542D          

 16 16  0  0  0  0            999 V2000
   -0.2095   -2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -1.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -0.8039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1839   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039   -0.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -0.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    1.0426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2391    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.1045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -1.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.8622    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 16  1  6  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02032

> <SMILES>
[H][C@](C)(CS)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m0/s1

> <INCHI_KEY>
InChIKey=FAKRSMQSSFJEIM-BQBZGAKWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.094168930973254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
217.077264041

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7269212306666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
217.285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.09607365334312

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.018634760841246

> <JCHEM_PKA_STRONGEST_BASIC>
-1.187420826167036

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
54.634899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02032

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-Mercapto-2-Methyl-Propionyl)-Pyrrolidine-2-Carboxylic Acid

$$$$


definition_checksum: 1d68cbb320b879aced3782a17b40dbe1
format: sdf
definition:
  Mrv0541 02231215552D          

 34 38  0  0  1  0            999 V2000
   -0.2135    0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    0.0281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6425    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004    0.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148   -0.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -1.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273    0.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582   -0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6438   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -1.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -1.7928    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
  5  7  1  0  0  0  0
  4  8  1  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 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
 12 23  2  0  0  0  0
  8 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02033

> <SMILES>
OC1=C([C@@H](C2CC2)C2=CC=CC(NS(=O)(=O)C3=CC=CC=C3)=C2)C(=O)OC2=C1CCCCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1

> <INCHI_KEY>
InChIKey=GDRNWAKVNIROCG-DEOSSOPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.65668189664733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
479.176643733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29NO5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(S)-cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}benzenesulfonamide

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.2014147746666675

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
479.588

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.873008523731706

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.890833724763672

> <JCHEM_PKA_STRONGEST_BASIC>
-6.323610454405373

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
132.395

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(S)-cyclopropyl({4-hydroxy-2-oxo-5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02033

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta[B]Pyran-3-Yl)Methyl)Phenylbenzensulfonamide

$$$$


definition_checksum: 2cb4ca20bf8dd1e967ccdc8c50cfd3b3
format: sdf
definition:
  Mrv0541 02231215552D          

 12 13  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  1  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 N   0  0  1  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 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  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  1  0  0  0  0
  6  7  1  1  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  1  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12  6  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02034

> <SMILES>
O[C@@H]1CN2CCC[C@H](O)[C@H]2[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6+,7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=FXUAIOOAOAVCGD-FKSUSPILSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.074626460163984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
173.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,8S,8aS)-octahydroindolizine-1,2,8-triol

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.4067957670000002

> <ALOGPS_LOGS>
0.88

> <JCHEM_MASS>
173.2096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.38189835886045

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.284673320768636

> <JCHEM_PKA_STRONGEST_BASIC>
9.470513713136212

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
43.117799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
swainsonine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02034

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Swainsonine

$$$$


definition_checksum: be930cb5975e1ea1993a9cf148bb890d
format: sdf
definition:
  Mrv0541 02231215552D          

 20 19  0  0  0  0            999 V2000
    7.2336   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   -4.5888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    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
  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  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02035

> <SMILES>
CCCCCCCCCCCCCCCCS(F)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3

> <INCHI_KEY>
InChIKey=QIVFMUVBIHIZAM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22035019412109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
308.218529195

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H33FO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecane-1-sulfonyl fluoride

> <ALOGPS_LOGP>
7.07

> <JCHEM_LOGP>
6.328345707333333

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MASS>
308.495

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
84.67759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexadecane-1-sulfonyl fluoride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02035

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hexadecylsulfonyl Fluoride

$$$$


name: GNR
definition_checksum: 99a70dc13739c8c478e64b33b7c4540b
format: sdf
definition:
GNR
  Mrv0541 02231215552D          

 17 18  0  0  0  0            999 V2000
   -1.3859    1.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    1.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    1.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    0.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.1116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    0.3009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3859   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -1.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -2.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    0.5929    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
  2 11  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02036

> <SMILES>
[H][C@]1(CC(=O)NO)SC2=CC=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=UKDWCJNGBPZOBU-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.664851432729552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
238.041212886

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[(2R)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.3459964426666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
238.263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.585496076643743

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.890410132718998

> <JCHEM_PKA_STRONGEST_BASIC>
-5.470261611019526

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
61.3845

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-2-[(2R)-3-oxo-2,4-dihydro-1,4-benzothiazin-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02036

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3,4-Dihydro-3-Oxo-2h-Benzo[B][1,4]Thiazin-2-Yl)-N-Hydroxyacetamide

$$$$


definition_checksum: 0c820029a1dca8f3274e954d610a4df6
format: sdf
definition:
  Mrv0541 02231215552D          

 10 10  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 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
  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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02037

> <SMILES>
NC1=NC(O)=C(N)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)

> <INCHI_KEY>
InChIKey=HWSJQFCTYLBBOF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.334354534633437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
142.049075456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diaminopyrimidine-4,6-diol

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-0.34754601333333324

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MASS>
142.116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.991018055369718

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.913202084219467

> <JCHEM_PKA_STRONGEST_BASIC>
0.4050642535158981

> <JCHEM_POLAR_SURFACE_AREA>
118.28

> <JCHEM_REFRACTIVITY>
36.6579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diaminopyrimidine-4,6-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02037

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-4,6-Dihydroxypyrimidine

$$$$


definition_checksum: de3daa6026e54128ae65fdc60c0b9517
format: sdf
definition:
  Mrv0541 02231215552D          

 22 23  0  0  1  0            999 V2000
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    5.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    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
 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  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02038

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN[C@@H]2CONC2=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=NNRZSZJOQKAGTO-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.33472714553603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
333.072586393

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N3O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-hydroxy-6-methyl-4-({[(4R)-3-oxo-1,2-oxazolidin-4-yl]amino}methyl)pyridin-3-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.3569036101481307

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
333.2344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.36578111936986

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7413962069711855

> <JCHEM_PKA_STRONGEST_BASIC>
7.988637265720853

> <JCHEM_POLAR_SURFACE_AREA>
150.24

> <JCHEM_REFRACTIVITY>
73.3403

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-hydroxy-6-methyl-4-({[(4R)-3-oxo-1,2-oxazolidin-4-yl]amino}methyl)pyridin-3-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02038

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Pyridoxyl-N,O-Cycloserylamide-5-Monophosphate

$$$$


definition_checksum: 1182f2c5256b1070c15a02da7ac00c2a
format: sdf
definition:
  Mrv0541 02231215552D          

 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 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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02039

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=XCIRMLHOFVDUDP-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.444159044771391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
163.030313849

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(acetylsulfanyl)-2-aminopropanoic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-2.9498909988641153

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MASS>
163.195

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8870236973926384

> <JCHEM_PKA_STRONGEST_BASIC>
8.285940250280538

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
37.6914

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-acetyl-cysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02039

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Acetyl-Cysteine

$$$$


definition_checksum: 441722ca6f3dba7313c435ea6d586b86
format: sdf
definition:
  Mrv0541 02231215552D          

 13 14  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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 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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02041

> <SMILES>
NC1=CC=C2C(=O)NNC(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)

> <INCHI_KEY>
InChIKey=HUDPLKWXRLNSPC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.457059208028745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
177.053826483

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-1,2,3,4-tetrahydrophthalazine-1,4-dione

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.7135605899999999

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
177.1601

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.959844190912985

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.748107382172016

> <JCHEM_PKA_STRONGEST_BASIC>
2.152641460607695

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
47.315200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminophthalhydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Aminophthalhydrazide

$$$$


definition_checksum: eeff35b5b0e02fc7f83b42a966c9a56d
format: sdf
definition:
  Mrv0541 02231215552D          

 17 16  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    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
  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02042

> <SMILES>
COCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3

> <INCHI_KEY>
InChIKey=SLNYBUIEAMRFSZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.332112110337007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
252.1572885

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H24O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,8,11,14-pentaoxahexadecan-16-ol

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.7534546103333334

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
252.3047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
63.478800000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,8,11,14-pentaoxahexadecan-16-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02042

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol

$$$$


definition_checksum: cf2381754519ebf6753eb7be947da4ce
format: sdf
definition:
  Mrv0541 02231215552D          

 49 48  0  0  1  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    9.3690    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   31.1210    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7710    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    8.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    7.3065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.9460    6.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    6.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    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  6  0  0  0
 23 24  1  1  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 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
 30 31  1  0  0  0  0
 20 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  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
 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
 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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02043

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35-,36-/m0/s1

> <INCHI_KEY>
InChIKey=BIABMEZBCHDPBV-ZPGRZCPFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
88.51701960063983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
722.509785132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H75O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-bis(hexadecanoyloxy)propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
7.80

> <JCHEM_LOGP>
10.937051519333334

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MASS>
722.9699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
195.30889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis(hexadecanoyloxy)propoxy(2S)-2,3-dihydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02043

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Dipalmitoyl-Phosphatidyl-Glycerole

$$$$


name: 14W
definition_checksum: cf8ffd78d841ed2dd06f308bc9dbb958
format: sdf
definition:
14W
  Mrv0541 02231215552D          

 13 13  0  0  0  0            999 V2000
    2.7052    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    2.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618    4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    4.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    0.3474    0.0000 N   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
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02044

> <SMILES>
CC(=N)NCC1=CC=CC(CN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)

> <INCHI_KEY>
InChIKey=RODUKNYOEVZQPR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.485514118589133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
177.126597495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.16739080433333353

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
177.2462

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.163334386173622

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
64.92060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02044

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-(Aminomethyl)Benzyl)Acetamidine

$$$$


definition_checksum: 877484b743da02b486a6847472c25d51
format: sdf
definition:
  Mrv0541 02231215552D          

  6  5  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
    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  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 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02045

> <SMILES>
CCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3

> <INCHI_KEY>
InChIKey=DPBLXKKOBLCELK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.680418726738795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
87.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentan-1-amine

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.1430088143333337

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MASS>
87.1634

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.205502377029477

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
28.3934

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02045

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Amylamine

$$$$


name: FLX
definition_checksum: a6ae593320eaf4d1bd6e291971a465c9
format: sdf
definition:
FLX
  Mrv0541 02231215552D          

 33 35  0  0  0  0            999 V2000
   -0.6134    2.1483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    2.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604    3.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153    4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    1.3233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3278    0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011    0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    1.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011    0.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -0.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8156   -1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300   -1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -2.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -1.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -3.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -3.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   -3.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    0.0858    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    0.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    0.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  9  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  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
  9 14  1  0  0  0  0
  9 32  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 33  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02046

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(=O)N[C@@]([H])(CC1=CNC2=C1C=CC=C2)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1

> <INCHI_KEY>
InChIKey=WHPKSASOSKNDPY-PKOBYXMFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.97438836667827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
447.155922091

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26N3O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-[(2S)-2-(furan-2-ylformamido)-4-methylpentanamido]-2-(1H-indol-3-yl)ethyl]phosphonic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.6397288013333329

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
447.4214

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.026016036127876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4929128373087028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.375289576653167

> <JCHEM_POLAR_SURFACE_AREA>
144.66

> <JCHEM_REFRACTIVITY>
114.37089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(2S)-2-(furan-2-ylformamido)-4-methylpentanamido]-2-(1H-indol-3-yl)ethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02046

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(Furan-2-Yl)Carbonyl]-(S)-Leucyl-(R)-[1-Amino-2(1h-Indol-3-Yl)Ethyl]-Phosphonic Acid

$$$$


name: BFL
definition_checksum: f88e2f0c8a5837e0e0724e4c96dba656
format: sdf
definition:
BFL
  Mrv0541 02231215552D          

 18 19  0  0  0  0            999 V2000
    0.6785    0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    3.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -1.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7504   -2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -0.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -3.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -2.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6 16  1  0  0  0  0
  6 17  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02047

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=JALUUBQFLPUJMY-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.215841909711855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
226.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(4-phenylphenyl)propanoic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.8012057456666666

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
226.2705

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.712260290942298

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.0763

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(4-phenylphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02047

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1,1'-Biphenyl-4-Yl)Propanoic Acid

$$$$


definition_checksum: 71b9dc0fd39f495cf36a0e6c955ebeb1
format: sdf
definition:
  Mrv0541 02231215552D          

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

> <DATABASE_ID>
DB02048

> <SMILES>
NC(=[NH2+])N1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1

> <INCHI_KEY>
InChIKey=CDIOIIJXUJXYPB-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.236349117454816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
112.062320217

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C3H6N5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[amino(1H-1,2,4-triazol-1-yl)methylidene]azanium

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-1.2954647446666665

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
112.1132

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.926703475690672

> <JCHEM_POLAR_SURFACE_AREA>
82.32000000000001

> <JCHEM_REFRACTIVITY>
50.875499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino(1,2,4-triazol-1-yl)methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02048

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,4-Triazole-Carboxamidine

$$$$


name: CBP
definition_checksum: 13a19d9306e42595278e651b7a1b3476
format: sdf
definition:
CBP
  Mrv0541 02231215552D          

 28 30  0  0  0  0            999 V2000
   -3.7455   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -1.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903   -0.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -1.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297   -0.4339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617    0.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    2.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    2.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.5210    0.0000 Cl  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
  6 11  1  0  0  0  0
  6 12  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
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 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
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02049

> <SMILES>
ONC(=O)CC1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)

> <INCHI_KEY>
InChIKey=QOPFTBAEAJQKSY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74976067350282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.069985774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20ClNO6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[4-(4-chlorophenoxy)benzene]sulfonyl}oxan-4-yl)-N-hydroxyacetamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.1642803843333325

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
425.883

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.239594887512883

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.888122142690891

> <JCHEM_PKA_STRONGEST_BASIC>
-4.123384066181377

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
103.59410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(4-chlorophenoxy)benzenesulfonyl]oxan-4-yl}-N-hydroxyacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02049

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{4-[4-(4-Chloro-Phenoxy)-Benzenesulfonyl]-Tetrahydro-Pyran-4-Yl}-N-Hydroxy-Acetamide

$$$$


definition_checksum: 7bcd8fffcf239c19a0eeaa9db288f6fc
format: sdf
definition:
  Mrv0541 02231215552D          

 46 49  0  0  1  0            999 V2000
    0.7145   -9.4875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 O   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
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   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
    5.0013   -7.8375    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
    6.4302   -7.8375    0.0000 C   0  0  1  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
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    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
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   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
    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
    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
    9.2881   -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
   10.0026   -6.6000    0.0000 O   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
    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 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
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 26 34  1  1  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
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  2  0  0  0  0
  4 46  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02051

> <SMILES>
[O-][N+](=O)C1=CC=C(OS(=O)(=O)CC[C@@H](CCC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)OCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/t29-,32-/m1/s1

> <INCHI_KEY>
InChIKey=WABCRPSWXFHXDH-QLWXXVCSSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
66.6712441816151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
645.214485801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H35N3O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[(1R)-1-{[(3R)-1-[(4-nitrophenoxy)sulfonyl]-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
6.230583223666666

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MASS>
645.722

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.74052318254012

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.107004920969583

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5790476967134617

> <JCHEM_POLAR_SURFACE_AREA>
156.61999999999998

> <JCHEM_REFRACTIVITY>
172.29029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1R)-1-{[(3R)-1-(4-nitrophenoxysulfonyl)-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02051

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[N-[Benzyloxycarbonyl]-Phenylalaninyl-Amino]-5-Phenyl-Pentane-1-Sulfonic Acid 4-Nitro-Phenyl Ester

$$$$


name: IXM
definition_checksum: ff3fb99acccb1b0973208b6fe27cbf07
format: sdf
definition:
IXM
  Mrv0541 02231215552D          

 21 24  0  0  0  0            999 V2000
   -0.5361    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207    0.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -2.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    0.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02052

> <SMILES>
O\N=C1\C(\NC2=C\1C=CC=C2)=C1\C(=O)NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+

> <INCHI_KEY>
InChIKey=HBDSHCUSXQATPO-BGBJRWHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.915799651060684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
277.085126611

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3E)-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.794346781

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
277.2774

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.487429996161573

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.309750142861214

> <JCHEM_PKA_STRONGEST_BASIC>
1.513677062183654

> <JCHEM_POLAR_SURFACE_AREA>
73.72

> <JCHEM_REFRACTIVITY>
82.81710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3E)-3-(hydroxyimino)-1H-indol-2-ylidene]-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indirubin-3'-Monoxime

$$$$


definition_checksum: 1e8c7d83397fbdb69f9d7b4a17c160d1
format: sdf
definition:
  Mrv0541 02231215552D          

 14 13  0  0  1  0            999 V2000
    2.9980   -2.5559    0.0000 O   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  1  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  2  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  1  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  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  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02053

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m1/s1

> <INCHI_KEY>
InChIKey=VJDOAZKNBQCAGE-WISUUJSJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.124442040055577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
232.034803904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-3.2232499379999995

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
232.1257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517789357699702

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919789137158341

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974203813611499

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
43.314

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02053

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ribose-5-Phosphate

$$$$


definition_checksum: 86579f3069b894d299d4b4a0d68d7134
format: sdf
definition:
  Mrv0541 02231215552D          

 10 10  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    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
  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
  6  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>
DB02054

> <SMILES>
NC1=CC=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)

> <INCHI_KEY>
InChIKey=XFDUHJPVQKIXHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.405718816946655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
137.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminobenzoic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.6308152429896937

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
137.136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.810833625289855

> <JCHEM_PKA_STRONGEST_BASIC>
3.2715362421122087

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.0146

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabaculine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02054

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gabaculine

$$$$


definition_checksum: b1e5adb0f6a6f98fc2aa40a4a8b8fa3c
format: sdf
definition:
  Mrv0541 02231215552D          

 14 14  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -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
    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 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>
DB02055

> <SMILES>
CCCCNS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3

> <INCHI_KEY>
InChIKey=IPRJXAGUEGOFGG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.658985897597734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
213.082349419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butylbenzenesulfonamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.126851666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
213.297

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.185302527484877

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
56.986200000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butylbenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02055

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Butyl-Benzenesulfonamide

$$$$


name: PG2
definition_checksum: a279ab8065f7be81d060e5d825dbe811
format: sdf
definition:
PG2
  Mrv0541 02231215562D          

 29 29  0  0  0  0            999 V2000
   -3.5770   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    1.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7726    2.2989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5976    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    1.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1851    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -1.0332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1851   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -1.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    2.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372    1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438   -1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    1.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    2.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    0.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -0.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  6  0  0  0
  9 10  1  0  0  0  0
  9 23  1  1  0  0  0
  9 27  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  6  0  0  0
 12 28  1  1  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 25  1  1  0  0  0
 15 29  1  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02056

> <SMILES>
[H][C@](O)(CCCCC)\C=C\[C@@]1([H])C(=O)C[C@]([H])(O)[C@]1([H])C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1

> <INCHI_KEY>
InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.780268785341384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
352.224974134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.2252701369999994

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
352.4651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.982935976351872

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.404553499966841

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973979110025343

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
99.43509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin D2

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02056

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5e,13e)-9,15-Dihydroxy-11-Oxoprosta-5,13-Dien-1-Oicacid

$$$$


definition_checksum: a13bee17b42420b9cde952aa30e6ad39
format: sdf
definition:
  Mrv0541 02231215562D          

 13 13  0  0  1  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02057

> <SMILES>
CC1=C(C[C@H](N)C(O)=O)C(O)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=UUDAMDVQRQNNHZ-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.09537110928102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
186.064056818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3-hydroxy-5-methyl-1,2-oxazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.3298458033510383

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MASS>
186.1653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.535326856957585

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.556305426735098

> <JCHEM_PKA_STRONGEST_BASIC>
8.900971769063462

> <JCHEM_POLAR_SURFACE_AREA>
109.58

> <JCHEM_REFRACTIVITY>
44.0024

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AMPA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02057

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AMPA

$$$$


name: SU2
definition_checksum: 959118610c9bd8395463e5a1f0600298
format: sdf
definition:
SU2
  Mrv0541 02231215562D          

 26 29  0  0  0  0            999 V2000
   -1.5185   -3.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -2.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -1.7562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0194   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -2.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -3.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -2.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    4.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    1.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -1.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  4 26  1  1  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02058

> <SMILES>
[H][C@]1(CC2=CC=C(C=C2)N2CCN(CC2)C=O)C(=O)NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=AZGZGRJOCKSSHA-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0954442624659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-{[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.326768170333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
335.3996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.922825868697188

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.295700399081998

> <JCHEM_PKA_STRONGEST_BASIC>
3.329482797339597

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
99.11479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[(3R)-2-oxo-1,3-dihydroindol-3-yl]methyl}phenyl)piperazine-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02058

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SU4984

$$$$


definition_checksum: 038650421be384aba0c9efd3936a1f68
format: sdf
definition:
  Mrv0541 02231215562D          

 36 39  0  0  1  0            999 V2000
   -8.0591    2.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    3.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    2.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9598    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6502    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0462    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    3.0169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2634    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154    2.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6359    2.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    2.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7384    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    2.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9828    1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    2.1964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6792    1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    2.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4349    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    1.2427    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
  7  6  1  6  0  0  0
  7  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
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 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
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  0  0  0
  9 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  1  0  0  0
  6 33  1  0  0  0  0
  3 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
  2 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02059

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1

> <INCHI_KEY>
InChIKey=SRNWOUGRCWSEMX-ZQSHOCFMSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
46.29431354617813

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
559.071673493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23N5O14P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-6.682939690657052

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
559.3157

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.671027389204469

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574331410668954

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693393052916

> <JCHEM_POLAR_SURFACE_AREA>
291.5199999999999

> <JCHEM_REFRACTIVITY>
111.1233

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02059

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5-Diphosphoribose

$$$$


definition_checksum: 98a41ace88432768e321cc712798406e
format: sdf
definition:
  Mrv0541 02231215562D          

  7  7  0  0  0  0            999 V2000
    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02060

> <SMILES>
O=C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

> <INCHI_KEY>
InChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.152235309775772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
98.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexanone

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.4881942646666666

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MASS>
98.143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3469833344911795

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.247399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexanone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02060

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclohexanone

$$$$


definition_checksum: 5042cf165fb55c0854aef32af0834e3e
format: sdf
definition:
  Mrv0541 02231215562D          

 23 24  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 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  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
   -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
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02061

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12-/m0/s1

> <INCHI_KEY>
InChIKey=GUBGYTABKSRVRQ-AEDSEYDFSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.189823743912232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
342.116211546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
342.2965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.173689317234608

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.254374125721942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mannobiose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02061

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cellobiose

$$$$


name: BIR
definition_checksum: 72a7162412e24dedd7bab42ae34e5cd4
format: sdf
definition:
BIR
  Mrv0541 02231215562D          

 32 33  0  0  0  0            999 V2000
   -2.0418   -2.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3921   -1.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.7837    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5323   -1.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317    0.1518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6916   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -0.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -0.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3886   -1.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -1.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731   -2.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -0.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -1.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 30  1  1  0  0  0
  4  5  2  0  0  0  0
  4  6  1  6  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  6  0  0  0
  8 31  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
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 32  1  1  0  0  0
 14 15  1  0  0  0  0
 14 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
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 29  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
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02062

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1

> <INCHI_KEY>
InChIKey=CWJPVKSBGVPXRD-QMTMVMCOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.60810593002137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
418.165758496

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N2O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-[(4-phenylphenyl)methyl]propanamido]propanoic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.46133945031263485

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
418.4232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.233486051857459

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03591936438607135

> <JCHEM_PKA_STRONGEST_BASIC>
9.564494438728602

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
110.95000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-3-[(1R)-1-aminoethyl(hydroxy)phosphoryl]-2-[(4-phenylphenyl)methyl]propanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02062

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine

$$$$


definition_checksum: fc2299f291ebe432f49397698736e642
format: sdf
definition:
  Mrv0541 02231215562D          

 28 30  0  0  1  0            999 V2000
   -3.2012   -0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -1.0343    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9637    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    2.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    1.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    3.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    2.1011    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    1.2761    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5959    4.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8815    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    5.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    6.2261    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5959    6.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    5.8136    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0249    4.5761    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  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
  7 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
  9 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  1  0  0  0  0
 17 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 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
 23 25  2  0  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  4   3   1  20  -1  24  -1  27  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02063

> <SMILES>
NC(=[NH2+])c1ccc2nc(nc2c1)C1=CC(=CC(Br)=C1[O-])[C@@H](CC([O-])=O)C([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06280211398641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
442.999107161

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C18H12BrN4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(3-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-5-bromo-4-oxidophenyl)butanedioate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.7734295641982166

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
444.216

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.583714737740392

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0858829181787875

> <JCHEM_PKA_STRONGEST_BASIC>
10.7394566091969

> <JCHEM_POLAR_SURFACE_AREA>
180.71

> <JCHEM_REFRACTIVITY>
155.94580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3-{5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}-5-bromo-4-oxidophenyl)butanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_16847

$$$$


definition_checksum: 01926347212e1a7f82809b5628b780c5
format: sdf
definition:
  Mrv0541 02231215562D          

 22 23  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 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
   -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
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  6  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  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
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02065

> <SMILES>
OC[C@@H]1C[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@H]2CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1

> <INCHI_KEY>
InChIKey=DSYGIMVFFQCOQZ-PWALRWBGSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.96422165341362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
326.121296924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O10

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-4.013080182666667

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
326.2971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.33822538994686

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.274626301008182

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9445995033515695

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
67.23960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-deoxylactose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02065

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Deoxylactose

$$$$


definition_checksum: 1597bd801225e87ab88bb0287b089809
format: sdf
definition:
  Mrv0541 02231215562D          

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

> <DATABASE_ID>
DB02066

> <SMILES>
CNc1ncnc2c(nnc12)[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,12,14)/t4-,8-,9+,10-/m0/s1

> <INCHI_KEY>
InChIKey=BWIUYFGURMAWQD-CPXCQARFSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.029269342332487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
280.104578961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2-(hydroxymethyl)-5-[7-(methylamino)pyrazolo[4,3-d]pyrimidin-3-yl]oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-2.541493015

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
280.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.955378327050795

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.575446843636904

> <JCHEM_PKA_STRONGEST_BASIC>
0.8533250904046323

> <JCHEM_POLAR_SURFACE_AREA>
133.51000000000002

> <JCHEM_REFRACTIVITY>
69.00789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N7-methyl-formycin A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02066

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N7-Methyl-Formycin A

$$$$


definition_checksum: 052918dfcb1405ff4e449ec93d4e73b8
format: sdf
definition:
  Mrv0541 02231215562D          

 52 54  0  0  1  0            999 V2000
   -7.1447    2.4750    0.0000 N   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
   -5.7158    2.4750    0.0000 N   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 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   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
   -2.1434    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
    0.0000    6.6000    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
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    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
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  1  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
    6.4302    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
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   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    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    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  1  0  0  0  0
  7  8  2  0  0  0  0
  6  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  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
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  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
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 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
 36 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 27 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 21 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02067

> <SMILES>
NC1=NC2=C(N(C=O)[C@H](CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17+,18-,19-/m1/s1

> <INCHI_KEY>
InChIKey=ZLOMJLIQXBKNHU-FCGDIQPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
70.48167431500856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
731.251082315

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H37N9O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-5.596293616866638

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
731.6673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.8413660618476726

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3381419321966326

> <JCHEM_PKA_STRONGEST_BASIC>
4.438858478732548

> <JCHEM_POLAR_SURFACE_AREA>
348.3499999999999

> <JCHEM_REFRACTIVITY>
182.83760000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02067

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triglu-5-Formyl-Tetrahydrofolate

$$$$


definition_checksum: 804c07a0880e0878bf592b688a82ef98
format: sdf
definition:
  Mrv0541 02231215562D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 N   0  3  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
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02068

> <SMILES>
[NH3+]CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/p+1

> <INCHI_KEY>
InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.993218981947459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
118.086803633

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C5H12NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carboxybutan-1-aminium

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.441462136430473

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
118.1543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6510543313288055

> <JCHEM_PKA_STRONGEST_BASIC>
10.205972024771656

> <JCHEM_POLAR_SURFACE_AREA>
64.94

> <JCHEM_REFRACTIVITY>
41.351600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta-amino valeric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02068

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Delta-Amino Valeric Acid

$$$$


name: FSB
definition_checksum: d16179744fd581fd37f705ef514663be
format: sdf
definition:
FSB
  Mrv0541 02231215562D          

 21 22  0  0  0  0            999 V2000
    0.7326   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    0.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -2.3098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -2.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -1.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -3.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    3.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    1.4027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  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>
DB02069

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)

> <INCHI_KEY>
InChIKey=ULYMHSXFSKOHGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.82739610861963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
308.063091187

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13FN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.5207679993333332

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
308.328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.341201512279245

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949515471389272

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3402408372681696

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.02000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02069

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide

$$$$


definition_checksum: aa0a368e4e32060b516b879dea9c6b1a
format: sdf
definition:
  Mrv0541 02231215562D          

 15 15  0  0  1  0            999 V2000
   -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  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
   -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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 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
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02070

> <SMILES>
N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.589188360189617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
208.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.9081918809836254

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
208.2139

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.06926978291992

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.193089749657625

> <JCHEM_PKA_STRONGEST_BASIC>
8.96449885088756

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
55.05020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-kynurenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02070

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-2-Amino-4-[2-Aminophenyl]-4-Oxobutanoic Acid

$$$$


name: WAY
definition_checksum: 70c5324a57df448cdc3fbd0bfd72793b
format: sdf
definition:
WAY
  Mrv0541 02231215562D          

 30 32  0  0  0  0            999 V2000
   -0.7795   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -2.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -1.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -0.3876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.0249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    2.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.7394    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 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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 11  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 29  2  0  0  0  0
 13 30  2  0  0  0  0
 14 19  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
 21 22  2  0  0  0  0
 21 26  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
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02071

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CC=CN=C1)C1=C(C=CC=C1C)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)

> <INCHI_KEY>
InChIKey=AINJYWXKBKRQSX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25384460737795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
427.120191487

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21N3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)(4-methoxybenzene)sulfonamido]benzamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.3945965466666674

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
427.474

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.290044708163027

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49754388436423

> <JCHEM_PKA_STRONGEST_BASIC>
4.805548347421374

> <JCHEM_POLAR_SURFACE_AREA>
108.83000000000001

> <JCHEM_REFRACTIVITY>
112.59

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)(4-methoxybenzene)sulfonamido]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02071

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
WAY-151693

$$$$


name: COL
definition_checksum: ff074c58f94fe629047ff35ccda566d4
format: sdf
definition:
COL
  Mrv0541 02231215562D          

 18 19  0  0  0  0            999 V2000
    2.0910   -0.4666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -0.7215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    1.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    2.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -0.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -0.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02072

> <SMILES>
OC(=O)C(=O)NC1=C(C(O)=O)C2=C(CSCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=ZPDVRWNOCOREGF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.648087578481167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
286.992213783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
2.3641499616666666

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
287.312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7473414500343685

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9784435389660038

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3572745766092655

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
67.0302

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid

$$$$


definition_checksum: 2f2a68077647ca7261fdf573b8b2d28e
format: sdf
definition:
  Mrv0541 02231215562D          

 43 46  0  0  0  0            999 V2000
    3.0828   -2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   -3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -4.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -2.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -4.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -4.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -4.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -2.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -0.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -5.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -5.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -6.1041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -6.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -7.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -8.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -8.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -9.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260  -10.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -9.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312  -10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667  -10.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -8.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -8.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -8.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -6.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -6.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -6.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -6.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -6.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -5.4846    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  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  4  0  0  0  0
 24 25  4  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  4  0  0  0  0
 36 37  1  0  0  0  0
 36 38  4  0  0  0  0
 23 38  4  0  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
 41 43  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02073

> <SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=N\C(=C/c2nc(\C=C3\NC(=O)C(C=C)=C3C)c(C)c2CCC(O)=O)\C(CCC(O)=O)=C1C

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
63.38187740535152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
581.240009808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H33N4O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
0.08372341351559104

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
581.6383

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.276372866248216

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6468123465934075

> <JCHEM_PKA_STRONGEST_BASIC>
6.042492110296713

> <JCHEM_POLAR_SURFACE_AREA>
158.04999999999998

> <JCHEM_REFRACTIVITY>
167.44720000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02073

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biliverdine Ix Alpha

$$$$


definition_checksum: e56b40e8b64df3489981913da01918dd
format: sdf
definition:
  Mrv0541 02231215562D          

  6  5  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 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 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
  4  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02074

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

> <INCHI_KEY>
InChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.443178849897404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
86.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enoic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.9195822873333331

> <ALOGPS_LOGS>
0.07

> <JCHEM_MASS>
86.0892

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.900895626912272

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.9649

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butenoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02074

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Butenoic Acid

$$$$


definition_checksum: fc6947a2b4248c36283cfed73ff2d016
format: sdf
definition:
  Mrv0541 02231215562D          

 23 25  0  0  1  0            999 V2000
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  2  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
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -5.0203    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -5.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -5.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -4.3528    0.0000 O   0  0  0  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
    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  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 14 23  4  0  0  0  0
 17 23  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02075

> <SMILES>
O[C@H]1[C@H](COP(O)(O)=O)N[C@H]([C@@H]1O)c1cnc2c1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7-,9-,10-/m0/s1

> <INCHI_KEY>
InChIKey=BNBLIPPJYHOAER-YNAXYJCJSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.211932250916096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
345.060010334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N4O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4S,5S)-3,4-dihydroxy-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-4.420960374008715

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
345.2252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.504944072419736

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4953555832960541

> <JCHEM_PKA_STRONGEST_BASIC>
8.681065407757146

> <JCHEM_POLAR_SURFACE_AREA>
177.89

> <JCHEM_REFRACTIVITY>
72.38419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4S,5S)-3,4-dihydroxy-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02075

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1s)-1(9-Deazahypoxanthin-9yl)1,4-Dideoxy-1,4-Imino-D-Ribitol-5-Phosphate

$$$$


definition_checksum: 3d4ae4780a20013a563dd699332b2100
format: sdf
definition:
  Mrv0541 02231215562D          

 17 16  0  0  1  0            999 V2000
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  2  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
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.2704    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  2  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  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>
DB02076

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4+,5-/m1/s1

> <INCHI_KEY>
InChIKey=BIRSGZKFKXLSJQ-MGCNEYSASA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
21.55429545545927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
276.024633148

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.533310342

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
276.1352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4439499496677928

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4859275426968526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5395749600526454

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
49.1439

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-phosphogluconic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02076

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Phosphogluconic Acid

$$$$


definition_checksum: b345e5278d1ce406006fb1ca0907611f
format: sdf
definition:
  Mrv0541 02231215562D          

 23 23  0  0  1  0            999 V2000
   -2.0651   -1.9074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -1.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7795   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -1.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    0.1551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3519   -1.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664   -0.6699    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.7808   -1.0824    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.0664    0.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    0.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -1.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -0.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1646    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -0.3923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8320   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    0.1889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -1.2323    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  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  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
 16 20  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02077

> <SMILES>
N[C@@H](CCCNC(=N)N[N+]([O-])=O)C(=O)N[C@H]1CN[C@@H](C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1

> <INCHI_KEY>
InChIKey=IUFRDGFKAVLPFZ-CSMHCCOUSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.53596989337861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
330.176401232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H22N8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-[(2S)-2-amino-5-(1-nitrocarbamimidamido)pentanamido]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-3.4728252141046063

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
330.3436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.901221687981266

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.062039992961711

> <JCHEM_PKA_STRONGEST_BASIC>
8.956119678384264

> <JCHEM_POLAR_SURFACE_AREA>
203.96999999999997

> <JCHEM_REFRACTIVITY>
90.57139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-4-[(2S)-2-amino-5-(1-nitrocarbamimidamido)pentanamido]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02077

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-N(Omega)-Nitroarginine-(4r)-Amino-L-Proline Amide

$$$$


name: PG5
definition_checksum: 119fa659018ce82c94089df031582294
format: sdf
definition:
PG5
  Mrv0541 02231215572D          

 12 11  0  0  0  0            999 V2000
   -3.8810   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780    0.2062    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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02078

> <SMILES>
COCCOCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3

> <INCHI_KEY>
InChIKey=YFNKIDBQEZZDLK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.812814516772082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
178.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5,8,11-tetraoxadodecane

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.016377090000000608

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MASS>
178.2261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.533347175982455

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
46.143

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triglyme

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02078

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane

$$$$


definition_checksum: 39ad370993c0429f45e71967b7d2bbd4
format: sdf
definition:
  Mrv0541 02231215572D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 N   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
    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  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>
DB02079

> <SMILES>
NOCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)

> <INCHI_KEY>
InChIKey=NQRKYASMKDDGHT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
7.60539663718207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
91.026943031

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(aminooxy)acetic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-2.215683103769614

> <ALOGPS_LOGS>
0.76

> <JCHEM_MASS>
91.066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158509820286874

> <JCHEM_PKA_STRONGEST_BASIC>
4.519374165342256

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
18.4156

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(aminooxy)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02079

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Aminooxy)Acetic Acid

$$$$


name: TRT
definition_checksum: 1ff689edfd37c2fd7b2f62640248c555
format: sdf
definition:
TRT
  Mrv0541 02231215572D          

 25 25  0  0  0  0            999 V2000
   -7.1839    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    0.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    0.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    0.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -0.0394    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  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02080

> <SMILES>
COCCOCCOCCOC1=CC=C(C=C1)C(C)(C)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3

> <INCHI_KEY>
InChIKey=HEUDUECKTWTQQR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.33284591431253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
352.26135964

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H36O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,4,7,10-tetraoxaundecane

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.695907842333332

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MASS>
352.5081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6369559103163582

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
102.5433

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,4,7,10-tetraoxaundecane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02080

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{2-[2-(2-Methoxyethoxy)Ethoxy]Ethoxy}-4-(1,1,3,3-Tetramethylbutyl)Benzene

$$$$


definition_checksum: 08640b069eeea9b3f84c6f5ae59632c7
format: sdf
definition:
  Mrv0541 02231215572D          

 28 30  0  0  1  0            999 V2000
   -1.8297    0.2575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    0.2575    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
   -1.1153   -2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -3.8675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2809   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -3.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -4.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -5.2514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1009   -6.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052   -6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -7.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -7.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -6.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -5.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181   -6.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -7.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -6.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -4.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -4.9916    0.0000 O   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
  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
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  2  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02081

> <SMILES>
NC(=N)C1=CC=C(C[C@H]2CCCC[C@H](CC3=CC=C(C=C3)C(N)=N)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=BXYGSMRTHHSAHZ-WOJBJXKFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.18334162402141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
376.226311538

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1R,3R)-3-[(4-carbamimidoylphenyl)methyl]-2-oxocycloheptyl]methyl}benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
4.016417710333334

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MASS>
376.4946

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.800169304225108

> <JCHEM_POLAR_SURFACE_AREA>
116.81

> <JCHEM_REFRACTIVITY>
134.73439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis-benzamidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02081

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis-Benzamidine

$$$$


definition_checksum: a1af907d3fc5acde15a47e5f46049d39
format: sdf
definition:
  Mrv0541 02231215572D          

 32 34  0  0  1  0            999 V2000
   -6.4235    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6784    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1264    0.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3813    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1883   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745   -0.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -0.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483   -0.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5963   -0.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1281   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.0750    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2867   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.0750    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6828   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -0.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -0.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -1.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3157   -1.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358   -1.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0714   -2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5473    0.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854    1.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  1  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02082

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=UQABYHGXWYXDTK-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
40.21347160695695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
522.006644196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N6O13P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}amino)phosphonic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-4.329782767366745

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
522.1957

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.2148626720295308

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3092917838099054

> <JCHEM_PKA_STRONGEST_BASIC>
1.7898273179598005

> <JCHEM_POLAR_SURFACE_AREA>
297.60999999999996

> <JCHEM_REFRACTIVITY>
99.1896

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)aminophosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02082

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoaminophosphonic Acid Guanylate Ester

$$$$


definition_checksum: 323d5b90d5dbc8ad9c4aa5979c993ff4
format: sdf
definition:
  Mrv0541 02231215572D          

  7  6  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 N   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  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
  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>
DB02083

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

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

> <INCHI_KEY>
InChIKey=FFDGPVCHZBVARC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.470047738620824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
103.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)acetic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.0607825071662678

> <ALOGPS_LOGS>
0.96

> <JCHEM_MASS>
103.1198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8808127451470078

> <JCHEM_PKA_STRONGEST_BASIC>
9.691600277978429

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
26.0727

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylglycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02083

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dimethylglycine

$$$$


definition_checksum: 89b9e24791249e8993bf6ef3e86fab29
format: sdf
definition:
  Mrv0541 02231215572D          

 35 38  0  0  1  0            999 V2000
   -0.1712   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  5  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  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.0165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 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
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 18 23  4  0  0  0  0
 23 24  4  0  0  0  0
 16 24  4  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 11 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
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  CHG  4  15  -1  27   1  31  -1  34  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02084

> <SMILES>
COC1=CC=CC=C1C1=CC(=CC(c2nc3ccc(cc3n2)C(N)=[NH2+])=C1[O-])[C@@H](CC([O-])=O)C([O-])=O

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.59934897847218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
471.13045936

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C25H19N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(3-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-5-(2-methoxyphenyl)-4-oxidophenyl)butanedioate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.4114689205732796

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
471.4416

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.3341080693385

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.890739926749415

> <JCHEM_PKA_STRONGEST_BASIC>
10.739812341726903

> <JCHEM_POLAR_SURFACE_AREA>
189.94

> <JCHEM_REFRACTIVITY>
179.92240000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3-{5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}-5-(2-methoxyphenyl)-4-oxidophenyl)butanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02084

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_17312

$$$$


definition_checksum: f0e52094eb4654dec470e3bf31ae0d9b
format: sdf
definition:
  Mrv0541 02231215572D          

  7  7  0  0  0  0            999 V2000
   -0.3938    1.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    1.1369    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
  2  4  1  0  0  0  0
  2  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>
DB02085

> <SMILES>
NC1(CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)

> <INCHI_KEY>
InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.602440017818388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
101.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminocyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-2.716070759147052

> <ALOGPS_LOGS>
0.64

> <JCHEM_MASS>
101.1039

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.200941517399801

> <JCHEM_PKA_STRONGEST_BASIC>
9.353636601438382

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
23.2544

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-aminocyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Aminocyclopropanecarboxylic Acid

$$$$


definition_checksum: f0618f8b966c0bc0e9bbbb4fbaf59239
format: sdf
definition:
  Mrv0541 02231215572D          

 27 30  0  0  0  0            999 V2000
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    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
   -2.3645   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.8875    0.0000 As  0  3  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  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
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02086

> <SMILES>
OC1=CC=C(C=C1O)[As+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1

> <INCHI_KEY>
InChIKey=AYGYLFIDAXGERM-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.539388968862156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
415.067926301

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C24H20AsO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4-dihydroxyphenyl)triphenylarsanium

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
6.589999999999999

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MASS>
415.336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.49634487272094

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.043025879489685

> <JCHEM_PKA_STRONGEST_BASIC>
-6.382487153964413

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
105.85900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4-dihydroxyphenyl)triphenylarsanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02086

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium

$$$$


definition_checksum: 1786855855f698f4d4132902f4252444
format: sdf
definition:
  Mrv0541 02231215572D          

 12 12  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 N   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
    2.5559    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   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 F   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02087

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)

> <INCHI_KEY>
InChIKey=MKQPOVUFDWKPNO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.865678135269516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
193.000905509

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5F2NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-difluorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.8646804583333333

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
193.171

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.591112993208668

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
38.648700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-difluorobenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02087

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Difluorobenzenesulfonamide

$$$$


definition_checksum: ed89fd190d0d1363f3ef2483277535cf
format: sdf
definition:
  Mrv0541 02231215572D          

 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 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  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>
DB02088

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=NXTPDFMZKSLVRK-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.964044364138061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
167.071129831

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H14NO3P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-aminopentyl]phosphonic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.2913435848053818

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
167.1433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.935255168566307

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2423142579244546

> <JCHEM_PKA_STRONGEST_BASIC>
10.236321552699039

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
38.915200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-aminopentylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02088

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Norleucine Phosphonate

$$$$


definition_checksum: 499dc8e43fbd8ccbeb37e72901351ba2
format: sdf
definition:
  Mrv0541 02231215572D          

 34 37  0  0  0  0            999 V2000
  -11.6747   -6.5845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8497   -6.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4372   -5.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6122   -5.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1997   -6.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3927   -6.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3065   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0602   -5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5920   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5920   -4.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8775   -5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -5.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -5.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -6.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -4.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -3.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -3.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249   -4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -4.1880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6122   -7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4372   -7.2990    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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  2  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02089

> <SMILES>
ClC1=CC2=C(NC(=C2)C(=O)NCCOCCOCCNC(=O)C2=CC3=C(N2)C=CC(Cl)=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)

> <INCHI_KEY>
InChIKey=MWWXABBBAPKJDX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.214791534328754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
502.11746069

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H24Cl2N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-[2-(2-{2-[(5-chloro-1H-indol-2-yl)formamido]ethoxy}ethoxy)ethyl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.075263978

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MASS>
503.378

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.550643167706248

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.952158567136898

> <JCHEM_PKA_STRONGEST_BASIC>
-1.279730439238739

> <JCHEM_POLAR_SURFACE_AREA>
108.24000000000001

> <JCHEM_REFRACTIVITY>
131.7218

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[2-(2-{2-[(5-chloro-1H-indol-2-yl)formamido]ethoxy}ethoxy)ethyl]-1H-indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02089

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CP-526423

$$$$


name: S80
definition_checksum: 6d6ab27a77f1206864cc7535060eddca
format: sdf
definition:
S80
  Mrv0541 02231215572D          

 32 32  0  0  0  0            999 V2000
    1.6751   -0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -0.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -1.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -2.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -1.0279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4399   -0.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    0.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6226    0.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0351   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -1.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -1.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -0.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -0.1740    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  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  6  0  0  0
  8 30  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  6  0  0  0
 11 31  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  6  0  0  0
 12 32  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02090

> <SMILES>
[H][C@@](CCCO)(C(=O)NO)[C@@]([H])(CC(C)C)C(=O)N[C@@]1([H])CCCCN(CCOC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1

> <INCHI_KEY>
InChIKey=JLEGVELHGVWFGG-BBWFWOEESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.52960886261009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
415.268235931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H37N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.05645357699999912

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
415.5243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.874352500125308

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.864687151436293

> <JCHEM_PKA_STRONGEST_BASIC>
0.07873061240367851

> <JCHEM_POLAR_SURFACE_AREA>
128.2

> <JCHEM_REFRACTIVITY>
108.50399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02090

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor

$$$$


name: CK2
definition_checksum: b0b7dbd5c81b0023fc2a2d370793f496
format: sdf
definition:
CK2
  Mrv0541 02231215572D          

 14 15  0  0  0  0            999 V2000
   -0.4608    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.0714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    1.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -0.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -1.7155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -0.8756    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  2  0  0  0  0
  3  7  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02091

> <SMILES>
CC1=NC(C)=C(S1)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)

> <INCHI_KEY>
InChIKey=CTFDMGIBHFQWKB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.534357628305493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
206.06261703

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
0.8426049783333331

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
206.267

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.359305634987283

> <JCHEM_PKA_STRONGEST_BASIC>
3.258103802333422

> <JCHEM_POLAR_SURFACE_AREA>
64.69

> <JCHEM_REFRACTIVITY>
56.157599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02091

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine

$$$$


definition_checksum: 307cd6c39b22345fc664929869ccd2e4
format: sdf
definition:
  Mrv0541 02231215572D          

 47 50  0  0  1  0            999 V2000
   -1.4289   -4.9500    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
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   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
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    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
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  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
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3286  -10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1880  -11.6895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8525  -12.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0320  -12.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950  -11.5180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5470  -12.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2500  -10.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0569  -10.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119   -9.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1188   -9.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3738   -8.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6709  -10.2188    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  2  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  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  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 39  1  0  0  0  0
 31 40  1  1  0  0  0
 40 41  1  1  0  0  0
 40 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
 45 47  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02092

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11+,15-14+/t36-,38-,39+,40-,41+,42-,44-,45-/m1/s1

> <INCHI_KEY>
InChIKey=NAACPBBQTFFYQB-UUIYXWHBSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
85.75635961326819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
648.584531676

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C45H76O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.50

> <JCHEM_LOGP>
14.19923694966667

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MASS>
649.0837

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.64310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesteryl linoleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02092

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cholesteryl Linoleate

$$$$


definition_checksum: ef37c90e7ad8c4fc308a22cf21df5a15
format: sdf
definition:
  Mrv0541 02231215572D          

 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 N   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
    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  2  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  1  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  2  0  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  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  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>
DB02093

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/t2-,3+,4+/m0/s1

> <INCHI_KEY>
InChIKey=OHQFMJPEBPCIEQ-PZGQECOJSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.294820505856563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
261.024967499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12NO9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butoxy]phosphonic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.713099741

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
261.1238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.513025154148856

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.490828307306046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.545920828572979

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
46.76819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R)-2,3,4-trihydroxy-4-(hydroxycarbamoyl)butoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02093

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Phospho-D-Arabinohydroxamic Acid

$$$$


name: CTB
definition_checksum: c4b6239310b34ff49995db8430ec7a8f
format: sdf
definition:
CTB
  Mrv0541 02231215572D          

 13 13  0  0  0  0            999 V2000
   -2.4145    0.3116    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -0.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    1.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856    0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -0.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -0.9214    0.0000 S   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  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 13  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02094

> <SMILES>
OB(O)CNC(=O)CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)

> <INCHI_KEY>
InChIKey=VXAPSUDMBNWYNC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.715623191458096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
199.047444347

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10BNO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-(thiophen-2-yl)acetamido]methyl}boronic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
1.0560000000000005

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
199.035

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.074453363634273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872682028503689

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
44.827600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(thiophen-2-yl)acetamido]methylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02094

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-2-Thiophen-2-Yl-Acetamide Boronic Acid

$$$$


definition_checksum: 218ab11363cebe4cdd4fd6fe2c5a58c0
format: sdf
definition:
  Mrv0541 02231215572D          

 11 12  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   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
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02095

> <SMILES>
O=C1NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)

> <INCHI_KEY>
InChIKey=JXDYKVIHCLTXOP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.801558706834744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
147.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-indole-2,3-dione

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.601543561333333

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
147.1308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.925314965375605

> <JCHEM_PKA_STRONGEST_BASIC>
-5.622783761200125

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
40.475

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02095

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isatin

> <SYNONYMS>
1H-indole-2,3-dione

$$$$


name: FR2
definition_checksum: 86db67098c55a2241192ea0e063c1e53
format: sdf
definition:
FR2
  Mrv0541 02231215572D          

 20 21  0  0  0  0            999 V2000
   -1.8298    0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -1.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872   -0.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    0.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    0.3478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3616    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    0.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02096

> <SMILES>
[H][C@](CO)(CCC1=CC=CC=C1)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=ZUYUIKKHHBEVHL-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.655631493866977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
259.132076803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.142310524

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MASS>
259.3037

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.040384306422784

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.898896126507893

> <JCHEM_PKA_STRONGEST_BASIC>
3.5301116157438517

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
72.54700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R)-1-hydroxy-4-phenylbutan-2-yl]imidazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02096

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR221647

$$$$


definition_checksum: 44fe99edf94d9521dd61d9e0cec102f0
format: sdf
definition:
  Mrv0541 02231215572D          

 17 18  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02097

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=UHDGCWIWMRVCDJ-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.381352373182683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
243.085520541

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-2.18

> <JCHEM_LOGP>
-2.7975172843333334

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MASS>
243.2166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933690929173128

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553240935454827

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5510800449087655

> <JCHEM_POLAR_SURFACE_AREA>
128.61

> <JCHEM_REFRACTIVITY>
54.544799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02097

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine

$$$$


definition_checksum: 682f16876cd0afbbe66feb85a1022dd8
format: sdf
definition:
  Mrv0541 02231215572D          

 27 29  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -5.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -4.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    0.0109    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    0.8314    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  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02098

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=AEOBEOJCBAYXBA-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01944470971678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
427.029414749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5O10P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-6.216582768699521

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
427.2011

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3204281093112593

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5807672815282143

> <JCHEM_PKA_STRONGEST_BASIC>
4.894497507996943

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999997

> <JCHEM_REFRACTIVITY>
84.9414

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02098

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-2'-5'-Diphosphate

$$$$


