# compounds

definition_checksum: 66d3a6bdcf7023acbe61edae9c5db52d
format: sdf
definition:
  Mrv0541 02231217412D          

 18 20  0  0  1  0            999 V2000
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04440

> <SMILES>
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=[NH+]C2=C1N=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/p+1/t6-,7-,8+,10+/m0/s1

> <INCHI_KEY>
InChIKey=MRWXACSTFXYYMV-QHOPCYEYSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.840530807818155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
253.093679924

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C10H13N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-7-ium

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-1.8564954476666669

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MASS>
253.2346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.89122631145959

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45400449058085

> <JCHEM_PKA_STRONGEST_BASIC>
3.774993845986062

> <JCHEM_POLAR_SURFACE_AREA>
114.77

> <JCHEM_REFRACTIVITY>
58.47769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
purine riboside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04440

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Purine Riboside

$$$$


definition_checksum: fa6be9a9a0fe636f187c82a8242b17e5
format: sdf
definition:
  Mrv0541 02231217412D          

 20 22  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
    4.7079   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04441

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=HBUBKKRHXORPQB-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.135529311247645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
285.087332102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12FN5O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.4700027740000001

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
285.2318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891147807113164

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453999252809641

> <JCHEM_PKA_STRONGEST_BASIC>
0.7159526190695635

> <JCHEM_POLAR_SURFACE_AREA>
139.54000000000002

> <JCHEM_REFRACTIVITY>
64.0592

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-fluoroadenosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04441

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Fluoroadenosine

$$$$


definition_checksum: 352f4b3c32cb1d044068c3a1323bff08
format: sdf
definition:
  Mrv0541 02231217412D          

 19 21  0  0  0  0            999 V2000
    4.7812    1.9354    0.0000 N   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
    4.0668    3.1729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    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
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04442

> <SMILES>
NC(=[NH2+])c1ccc2nc(nc2c1)C1=CC=CNC1=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.64968146844261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
253.096359999

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C13H11N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{amino[2-(2-oxo-1,2-dihydropyridin-3-yl)-1,3-benzodiazol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.8831334334870915

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
253.2593

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.288042652317205

> <JCHEM_PKA_STRONGEST_BASIC>
10.594967343093236

> <JCHEM_POLAR_SURFACE_AREA>
106.49000000000001

> <JCHEM_REFRACTIVITY>
82.65829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{amino[2-(2-oxo-1H-pyridin-3-yl)-1,3-benzodiazol-5-yl]methylidene}azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04442

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-Oxo-1,2-Dihydro-Pyridin-3-Yl)-1h-Benzoimidazole-5-Carboxamidine

$$$$


definition_checksum: 44e8d40e0434047fe7e02cf14a7750fa
format: sdf
definition:
  Mrv0541 02231217412D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04444

> <SMILES>
F[Al](F)(F)[F-]

> <INCHI_IDENTIFIER>
InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4

> <INCHI_KEY>
InChIKey=UYOMQIYKOOHAMK-UHFFFAOYSA-J

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
4.373397759166586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
102.975151261

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
AlF4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(trifluoro-$l^{4}-alumanyl)-$l^{2}-fluoranide

> <JCHEM_MASS>
102.9751514

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
6.0052

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetrafluoroaluminate ion

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04444

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrafluoroaluminate Ion

$$$$


definition_checksum: 58df31db41d34f5e88cdc54386aad994
format: sdf
definition:
  Mrv0541 02231217412D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 I   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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04445

> <SMILES>
I[Hg]I

> <INCHI_IDENTIFIER>
InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2

> <INCHI_KEY>
InChIKey=YFDLHELOZYVNJE-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.131832558288396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
455.779562444

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
HgI2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diiodomercury

> <JCHEM_LOGP>
1.1672

> <JCHEM_MASS>
454.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
26.6816

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
mercury diiodide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04445

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mercury Diiodide

$$$$


name: ESX
definition_checksum: df230b773959df0476992d4d84b6cbb4
format: sdf
definition:
ESX
  Mrv0541 02231217412D          

 12 13  0  0  0  0            999 V2000
   -1.5296   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    0.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421   -0.9441    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2197   -0.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   -0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04446

> <SMILES>
NC(=[NH2+])C1=CC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)/p+1

> <INCHI_KEY>
InChIKey=JZWDLUGQTRKBNA-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.866980830183785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
177.048643988

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H9N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino(1-benzothiophen-2-yl)methylidene]azanium

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
1.9021785066666665

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
177.246

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.658946396028579

> <JCHEM_POLAR_SURFACE_AREA>
51.61

> <JCHEM_REFRACTIVITY>
61.654700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino(1-benzothiophen-2-yl)methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04446

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzo[B]Thiophene-2-Carboxamidine

$$$$


definition_checksum: 0d299d32322d0e2bcbb8f01f4e57d0ca
format: sdf
definition:
  Mrv0541 02231217412D          

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

> <DATABASE_ID>
DB04447

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

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

> <INCHI_KEY>
InChIKey=VHJLVAABSRFDPM-QWWZWVQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.66663490436863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
154.012220944

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O2S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.27842509266666665

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
154.251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.219099376080758

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.616219832236466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2867962949581777

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
38.8438

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dithioerythritol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04447

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,4-Dithiothreitol

$$$$


definition_checksum: a23c2783e02b736a3ca12af05a9b8a74
format: sdf
definition:
  Mrv0541 02231217412D          

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

> <DATABASE_ID>
DB04448

> <SMILES>
OCC1=CC=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

> <INCHI_KEY>
InChIKey=NIJZBWHOHNWJBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.0973618854335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.038671224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6F2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,4-difluorophenyl)methanol

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.4912999213333333

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
144.1187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.488870088982537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0223682230790363

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.3067

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,4-difluorophenyl)methanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04448

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Difluorobenzyl Alcohol 2,4-Difluoro-1-(Hydroxymethyl)Benzene

$$$$


definition_checksum: 49db97fed840282dce594a37e2cad472
format: sdf
definition:
  Mrv0541 02231217412D          

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

> <DATABASE_ID>
DB04449

> <SMILES>
COC1=CC(\C=C\C(O)O)=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+

> <INCHI_KEY>
InChIKey=QQVLKPZAOPJJCB-NSCUHMNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.04056411907417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
212.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-3,3-dihydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.6867858713333335

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MASS>
212.1993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.130399355974285

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.456472070845658

> <JCHEM_PKA_STRONGEST_BASIC>
-3.899724045211298

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
54.647400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1E)-3,3-dihydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3,3-Dihydroxypropeny)-3-Methoxy-Benzene-1,2-Diol

$$$$


name: HTG
definition_checksum: fec23c30a06d743865300b14dd5e4258
format: sdf
definition:
HTG
  Mrv0541 02231217412D          

 24 24  0  0  0  0            999 V2000
   -0.7752   -0.3051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0607   -0.7176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -0.7176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4896   -1.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -0.3051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9185   -0.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    0.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9185    0.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    0.9324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7752    0.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    2.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -0.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -0.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098    0.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    1.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 21  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 22  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 23  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 24  1  6  0  0  0
 11 12  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04450

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1

> <INCHI_KEY>
InChIKey=HPEGNLMTTNTJSP-LBELIVKGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.26577420391175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
294.150094632

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H26O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.9754055416666676

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MASS>
294.408

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.363185057099408

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.481976469127751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97975289903754

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
74.5206

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04450

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptyl 1-Thiohexopyranoside

$$$$


definition_checksum: 60773185356976b4312adcf3f5831be2
format: sdf
definition:
  Mrv0541 02231217412D          

  9  9  0  0  0  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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04451

> <SMILES>
CN1CCN(CC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3

> <INCHI_KEY>
InChIKey=JQTMGOLZSBTZMS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.063181582317643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
128.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpiperazine-1-carbaldehyde

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-0.7845153256666666

> <ALOGPS_LOGS>
0.74

> <JCHEM_MASS>
128.1723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.307057541624472

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
35.8189

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylpiperazine-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04451

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methylpiperazin-1-Yl Carbonyl Group

$$$$


name: NSC
definition_checksum: 30c3a05df47cb2b2eee721905a04c7b0
format: sdf
definition:
NSC
  Mrv0541 02231217412D          

 28 31  0  0  0  0            999 V2000
    1.1656   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -2.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -1.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    1.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   -0.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5959   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -1.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  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
  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04452

> <SMILES>
CC1=NC2=CC=C(NC(=O)NC3=CC4=C(C=C3)N=C(C)C=C4N)C=C2C(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)

> <INCHI_KEY>
InChIKey=HOUSDILKOJMENG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97605710990277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
372.169859292

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(4-amino-2-methylquinolin-6-yl)urea

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.038852901666666

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
372.4231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.671331768021147

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.518540908191781

> <JCHEM_PKA_STRONGEST_BASIC>
9.074990012641535

> <JCHEM_POLAR_SURFACE_AREA>
118.94999999999999

> <JCHEM_REFRACTIVITY>
112.4792

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(4-amino-2-methylquinolin-6-yl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04452

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N'-Bis(4-Amino-2-Methylquinolin-6-Yl)Urea

$$$$


definition_checksum: 8ed7335e3be440c2102c6b63c4a45faf
format: sdf
definition:
  Mrv0541 02231217412D          

 55 59  0  0  1  0            999 V2000
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 C   0  0  1  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
   -6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  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
   -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  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
  4 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  6  0  0  0
 35 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 30 50  1  0  0  0  0
 50 51  1  1  0  0  0
 28 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 23 54  1  0  0  0  0
 54 55  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04453

> <SMILES>
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,10+,11+,12-,13-,14-,15+,16+,17-,18+,19-,20-,21-,22-,23+,24-,25-,26-,27-,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
InChIKey=JUCZMZWYUIRMPL-UWNCSNCTSA-N

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
78.1973258368221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
807.300837007

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H53NO23

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-9.385394502333334

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MASS>
807.7454

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.901601573588318

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.201108701627916

> <JCHEM_PKA_STRONGEST_BASIC>
7.331549130553093

> <JCHEM_POLAR_SURFACE_AREA>
400.32000000000005

> <JCHEM_REFRACTIVITY>
170.01570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04453

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-O-(4,6-Dideoxy-4-{[4-[(4-O-Hexopyranosylhexopyranosyl)Oxy]-5,6-Dihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}Hexopyranosyl)Hexopyranose

$$$$


definition_checksum: ebd84a8802650f3780a1fee428e1da0c
format: sdf
definition:
  Mrv0541 02231217412D          

  7  6  0  0  1  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0
  3  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>
DB04454

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=QWCKQJZIFLGMSD-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.383873581057069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
103.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-aminobutanoic acid

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-2.3181498124844198

> <ALOGPS_LOGS>
0.54

> <JCHEM_MASS>
103.1198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.615755119614637

> <JCHEM_PKA_STRONGEST_BASIC>
9.53467345401491

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
25.021300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-aminobutyric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04454

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Aminobutyric Acid

$$$$


definition_checksum: ffe5b834a6fb405ececf6942831c215a
format: sdf
definition:
  Mrv0541 02231217412D          

  8  7  0  0  0  0            999 V2000
    0.4125    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  3  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    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
  2  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   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04455

> <SMILES>
C[N+](C)(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

> <INCHI_KEY>
InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.522298635930365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
118.086803633

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C5H12NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(carboxymethyl)trimethylazanium

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-4.494183842471745

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
118.1543

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2595637800263866

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.9863

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl glycine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04455

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trimethyl Glycine

$$$$


definition_checksum: 540e0bf8f2427e00bddeffba7d86d172
format: sdf
definition:
  Mrv0541 02231217412D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 As  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04456

> <SMILES>
O[As](O)O

> <INCHI_IDENTIFIER>
InChI=1S/AsH3O3/c2-1(3)4/h2-4H

> <INCHI_KEY>
InChIKey=GCPXMJHSNVMWNM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.27356514028012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
125.929815379

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
AsH3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
arsorous acid

> <JCHEM_LOGP>
-0.8585999999999996

> <JCHEM_MASS>
125.9436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.321913913024023

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.843133950154169

> <JCHEM_PKA_STRONGEST_BASIC>
-6.157920373388186

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
7.6937999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trihydroxyarsenite(iii)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04456

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trihydroxyarsenite(Iii)

$$$$


definition_checksum: 102f2dd243827c7dfbb0287c39bdb3a4
format: sdf
definition:
  Mrv0541 02231217412D          

 23 25  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    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    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992    3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    4.0549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683    4.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    4.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    5.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    6.0507    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    6.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    5.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    6.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  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
 12  9  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  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
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 16 23  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04457

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=LTFMZDNNPPEQNG-KVQBGUIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.86153329456088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
347.063084339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.766139153705494

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
347.2212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2497919709468714

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2148747347513793

> <JCHEM_PKA_STRONGEST_BASIC>
2.6194801050775074

> <JCHEM_POLAR_SURFACE_AREA>
181.51999999999998

> <JCHEM_REFRACTIVITY>
73.5499

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04457

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: d7bb9a22c85dc270b93df40443d4ce02
format: sdf
definition:
  Mrv0541 02231217412D          

 21 22  0  0  1  0            999 V2000
    0.3302   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -1.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7374   -1.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -2.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -2.8803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6386   -3.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3531   -4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -4.3424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -3.5228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -2.3500    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    3.6334   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149   -1.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    2.2427    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  1  0  0  0
 12 13  1  1  0  0  0
 12 14  2  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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04458

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9-,13+,21-/m0/s1

> <INCHI_KEY>
InChIKey=VMASMYSTIDDLTO-IHOOPEAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88977483016978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
410.946217512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16BrCl2NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,2-dichloro-1-[(S)-methanesulfinyl]-3-methylcyclopropane-1-carboxamide

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.1815608753333335

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
413.157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.43695721469243

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2307756177940306

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
91.42070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,2-dichloro-1-[(S)-methanesulfinyl]-3-methylcyclopropane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04458

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,2-Dichloro-1-Methanesulfinyl-3-Methyl-Cyclopropanecarboxylic Acid [1-(4-Bromo-Phenyl)-Ethyl]-Amide

$$$$


definition_checksum: 09faec11ad9a6728f6d528a3e63083e3
format: sdf
definition:
  Mrv0541 02231217412D          

 13 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  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
    1.4289    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  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
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04459

> <SMILES>
ClC1=C(Cl)C2=CC=CC=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H

> <INCHI_KEY>
InChIKey=SUGXUUGGLDCZKB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.647167210521253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
213.958834786

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H4Cl2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dichloro-1H-isochromen-1-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.876764642666666

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
215.033

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.093804122933593

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.05240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichloroisocoumarin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04459

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Dichloroisocoumarin

$$$$


definition_checksum: 1f7e3a6e261d1b4d0a21318c1fb97150
format: sdf
definition:
  Mrv0541 02231217412D          

 30 31  0  0  1  0            999 V2000
   -0.9836   -3.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -2.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8755   -2.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6291   -2.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3436   -2.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581   -2.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7726   -2.4549    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4870   -2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1851   -3.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3601   -1.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5429   -3.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1560   -4.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359   -3.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4004   -4.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -2.1850    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
  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  1  0  0  0
 13 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04460

> <SMILES>
OCN(O)[C@@H](CCCN1C(=O)N[C@]2(O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7-,8-,9+,13+/m0/s1

> <INCHI_KEY>
InChIKey=MAXSFYCTFIBEAR-MHHWUYOGSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
39.11100589214894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
459.089024317

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H22N3O13P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-[(5R,7S,8R,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-3.6540424720000004

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
459.2998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4170557721118247

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2205103852690353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.795885195562658

> <JCHEM_POLAR_SURFACE_AREA>
246.85999999999996

> <JCHEM_REFRACTIVITY>
89.70379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-[(5R,7S,8R,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04460

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(C8-S)-Hydantocidin 5'-Phosphate

$$$$


definition_checksum: a56e1381872633bb2f046650ad6bdea4
format: sdf
definition:
  Mrv0541 02231217422D          

 48 52  0  0  0  0            999 V2000
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    4.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    4.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708    0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    0.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -3.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  4  0  0  0  0
  3 18  4  0  0  0  0
 17 19  4  0  0  0  0
  2 19  4  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 15 25  4  0  0  0  0
 25 26  1  0  0  0  0
 25 27  4  0  0  0  0
 13 27  4  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 11 33  4  0  0  0  0
 33 34  1  0  0  0  0
 33 35  4  0  0  0  0
  9 35  4  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  7 41  4  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
 44 46  2  0  0  0  0
 41 47  4  0  0  0  0
  5 47  4  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04461

> <SMILES>
Cc1c2Cc3nc(Cc4nc(Cc5nc(Cc(n2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
69.35037692259408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
656.284614276

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H40N4O8

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
0.4342426303985786

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
656.7248

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.172755205141353

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7616778935923465

> <JCHEM_PKA_STRONGEST_BASIC>
5.379181477961511

> <JCHEM_POLAR_SURFACE_AREA>
200.76

> <JCHEM_REFRACTIVITY>
173.56520000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04461

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coproporphyrin Iii

$$$$


definition_checksum: 70f4074edecf016b62dbddc31afe8e4f
format: sdf
definition:
  Mrv0541 02231217422D          

 13 14  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 Br  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  1  0  0  0  0
  3  5  4  0  0  0  0
  5  6  1  0  0  0  0
  5  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
  2 12  4  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04462

> <SMILES>
Brc1c(Br)c(Br)c2nnnc2c1Br

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.241932611062573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
429.682572603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6Br4N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrabromo-1,2,3-benzotriazole

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.5962804256666665

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
433.7

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5435867371381238

> <JCHEM_POLAR_SURFACE_AREA>
38.67

> <JCHEM_REFRACTIVITY>
65.4821

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrabromo-1,2,3-benzotriazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04462

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrabromo-2-Benzotriazole

$$$$


name: AB3
definition_checksum: a241deef3f696ab8cda2fc1c1a0ccdae
format: sdf
definition:
AB3
  Mrv0541 02231217422D          

 21 23  0  0  0  0            999 V2000
   -0.4921    2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    1.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    0.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    0.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -1.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -2.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  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
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04463

> <SMILES>
CC(C)(C)N1N=C(C2=C(N)N=CN=C12)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)

> <INCHI_KEY>
InChIKey=CPLGZXQPPYRNRC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.349636924832723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
283.143310191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.4129370386666666

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
283.3284

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.693779505233735

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.53603829579312

> <JCHEM_PKA_STRONGEST_BASIC>
6.567422002424133

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
93.4706

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl}phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04463

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol

$$$$


name: FME
definition_checksum: f5b2c65d3e2730fccc3c9a42eaf286c6
format: sdf
definition:
FME
  Mrv0541 02231217422D          

 12 11  0  0  0  0            999 V2000
   -1.1986   -0.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -0.0524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2303   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -0.4648    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    1.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986    1.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -0.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  1  1  6  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04464

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=PYUSHNKNPOHWEZ-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.5287820609502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
177.045963913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.1571350413333333

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
177.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.896452545212092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.927720771488015

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9121877153285519

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
42.53930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-formylmethionine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04464

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Formylmethionine

$$$$


definition_checksum: 09e79db54173ced02a48af928a9838c2
format: sdf
definition:
  Mrv0541 02231217422D          

 23 24  0  0  1  0            999 V2000
   -3.1038   -2.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -2.0012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9603   -1.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -2.0012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2459   -2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4686   -3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -3.2387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9603   -4.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -2.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3893   -3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -0.7637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2459   -0.3512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9603   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    1.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    0.4738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8975    0.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -0.3512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8975   -0.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -1.5887    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 23  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  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  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
 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
 12 23  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04465

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(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+/m1/s1

> <INCHI_KEY>
InChIKey=GUBGYTABKSRVRQ-QKKXKWKRSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.319986461401335

> <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>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-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>
lactose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04465

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lactose

$$$$


definition_checksum: c8a4eaa7cc0db57550dda38d33040d01
format: sdf
definition:
  Mrv0541 02231217422D          

 33 33  0  0  0  0            999 V2000
    0.6774    2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    2.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    1.4551    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    2.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028    0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904    2.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    4.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    3.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    2.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434    3.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873    3.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842    3.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.0749    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -0.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -0.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 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
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04466

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3

> <INCHI_KEY>
InChIKey=YQLJDECYQDRSBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
53.61670058577181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
504.240576722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H42O7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenyl]phosphonate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
6.752431029666665

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
504.5336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.418560038067652

> <JCHEM_PKA_STRONGEST_BASIC>
-5.092380093358927

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
133.1981

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04466

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SR12813

$$$$


definition_checksum: 8b90ddefe716766232b71a807eeb4778
format: sdf
definition:
  Mrv0541 02231217422D          

 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>
DB04467

> <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>
DB04467

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyridoxyl-Alanine-5-Phosphate

$$$$


name: 4DE
definition_checksum: d01c435fa3a080b150e2113102a95d47
format: sdf
definition:
4DE
  Mrv0541 02231217422D          

 20 21  0  0  0  0            999 V2000
   -0.4243    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    3.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -0.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -0.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566   -2.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -3.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  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 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04469

> <SMILES>
CCOC(=O)C1=C(C)N(N=C1C)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3

> <INCHI_KEY>
InChIKey=ZDSXCFSUGVAQSB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.229408588322947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
274.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.5926094673333338

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
274.315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.98713393379647

> <JCHEM_POLAR_SURFACE_AREA>
53.349999999999994

> <JCHEM_REFRACTIVITY>
77.398

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 1-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04469

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

$$$$


name: 656
definition_checksum: cc5fb5544392808528784ea5fb2835b9
format: sdf
definition:
656
  Mrv0541 02231217422D          

 24 26  0  0  0  0            999 V2000
    2.9063   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353   -0.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    0.8524    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6927   -1.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927   -0.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    0.6314    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2672    0.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    2.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  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  1  0  0  0  0
M  CHG  2   9   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04470

> <SMILES>
CC(C)COC1=C([O-])C(=CC=C1)C1=NC2=CC(=CC=C2N1)C(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)

> <INCHI_KEY>
InChIKey=HSHVHNIOQTZSOQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.39894577681242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
324.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzen-1-olate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
2.604099536034531

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MASS>
324.377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.636574705220402

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.155354382814705

> <JCHEM_PKA_STRONGEST_BASIC>
10.598513139637696

> <JCHEM_POLAR_SURFACE_AREA>
112.58000000000001

> <JCHEM_REFRACTIVITY>
125.2812

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-6-(2-methylpropoxy)benzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04470

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10656

$$$$


definition_checksum: 39d296bdb7d9907a64f2d1e7a90ec986
format: sdf
definition:
  Mrv0541 02231217422D          

 32 36  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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 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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  7 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
  6 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  2  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04471

> <SMILES>
OC1=CC=C2[C@H](N(CCC2=C1)C1=CC=CC=C1)C1=CC=C(OCCN2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1

> <INCHI_KEY>
InChIKey=FMWVCTJKLAVRPB-MUUNZHRXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.66477294690766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
428.246378278

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H32N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-1,2,3,4-tetrahydroisoquinolin-6-ol

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.701052680438899

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
428.5659

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.62853039271791

> <JCHEM_PKA_STRONGEST_BASIC>
8.771077716481669

> <JCHEM_POLAR_SURFACE_AREA>
35.940000000000005

> <JCHEM_REFRACTIVITY>
131.2968

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-phenyl-1-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-3,4-dihydro-1H-isoquinolin-6-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04471

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phenyl-1-[4-(2-Piperidin-1-Yl-Ethoxy)-Phenyl]-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol

$$$$


name: RPN
definition_checksum: e1e54e443f75178fa56009c88ec96a8a
format: sdf
definition:
RPN
  Mrv0541 02231217422D          

 16 16  0  0  0  0            999 V2000
    0.8080    1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080    0.1878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5225   -0.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225    2.2503    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5225    3.0753    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0935   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -1.4622    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0499   -2.2872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7644   -1.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    0.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 16  1  1  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  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 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  4   6   1   7  -1  13   1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04472

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8,13H,5H2/t8-/m0/s1

> <INCHI_KEY>
InChIKey=DHEGJYKMZJGYGW-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.731173287055988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
208.059640142

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-azido-1-(4-nitrophenyl)ethan-1-ol

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.3358897270000005

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
208.1741

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.728374962938737

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.728374962224603

> <JCHEM_PKA_STRONGEST_BASIC>
-3.468725351811276

> <JCHEM_POLAR_SURFACE_AREA>
95.47999999999999

> <JCHEM_REFRACTIVITY>
52.45360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-azido-1-(4-nitrophenyl)ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04472

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-1-Para-Nitro-Phenyl-2-Azido-Ethanol

$$$$


definition_checksum: d10542235a86111f419f09e215d3e042
format: sdf
definition:
  Mrv0541 02231217422D          

 11 11  0  0  1  0            999 V2000
   -0.8444    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    1.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5846    1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0135    1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.2250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0135   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -0.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5845   -1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    0.2251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8444   -0.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04473

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=SHZGCJCMOBCMKK-SXUWKVJYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.210956486871591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
164.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.885629251333333

> <ALOGPS_LOGS>
0.70

> <JCHEM_MASS>
164.1565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.724419195509512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30218058050956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121738272477764

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.3797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-L-fucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04473

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-L-Fucose

$$$$


name: 2AN
definition_checksum: 5eb9f11f587dba76ed076a992ac8a7b0
format: sdf
definition:
2AN
  Mrv0541 02231217422D          

 21 23  0  0  0  0            999 V2000
    0.1220    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -0.5374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509   -1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04474

> <SMILES>
OS(=O)(=O)C1=C2C(NC3=CC=CC=C3)=CC=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)

> <INCHI_KEY>
InChIKey=FWEOQOXTVHGIFQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.335203662221733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
299.061613977

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(phenylamino)naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.1060172343589314

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
299.344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.905787667525306

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0288841730433544

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08307410962368678

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
81.6169

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(phenylamino)naphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Anilino-8-Naphthalene Sulfonate

$$$$


definition_checksum: 7f83781ab5c0808c1041ee37c61277e3
format: sdf
definition:
  Mrv0541 02231217422D          

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

> <DATABASE_ID>
DB04476

> <SMILES>
NC(=O)C1=CC=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11)

> <INCHI_KEY>
InChIKey=QCIDBNKTKNBPKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.135277634098443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
153.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxybenzamide

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.8667554669999998

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
153.1354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.927945844024205

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.32455798536269

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8588129294971703

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
39.0982

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trencam-3,2-hopo

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04476

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trencam-3,2-Hopo

$$$$


definition_checksum: ea7176cc9d2d2715c77d851a097a43c9
format: sdf
definition:
  Mrv0541 02231217422D          

 41 46  0  0  1  0            999 V2000
    3.0644  -10.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -9.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -8.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -8.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -7.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -7.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268   -7.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -8.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -7.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -7.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -6.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -6.3520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9234   -6.7645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0097   -7.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -6.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3435   -6.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -5.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -5.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -5.5451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1715   -4.9320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -4.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 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
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 32 41  1  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04477

> <SMILES>
COC1=CC(=CC(OC)=C1)C(=O)N[C@@H]1[C@@H](O)[C@H](CO)O[C@H]1N1C=NC2=C1N=CN=C2N[C@@H]1CCCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22+,23-,25+,29-/m1/s1

> <INCHI_KEY>
InChIKey=FDZQGEIYGFPMOB-USBJVFBQSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.00800248694169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
560.238332786

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H32N6O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-(6-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-9H-purin-9-yl)oxolan-3-yl]-3,5-dimethoxybenzamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.174802946666668

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
560.601

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.173352338110362

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.296225868490303

> <JCHEM_PKA_STRONGEST_BASIC>
4.827421434779511

> <JCHEM_POLAR_SURFACE_AREA>
152.88000000000002

> <JCHEM_REFRACTIVITY>
150.18159999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-{6-[(1R)-1,2,3,4-tetrahydronaphthalen-1-ylamino]purin-9-yl}oxolan-3-yl]-3,5-dimethoxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04477

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-1,2,3,4-Tetrahydronaphth-1-Yl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine

$$$$


definition_checksum: 9e7fcfab4058643b13144e5b05a0de32
format: sdf
definition:
  Mrv0541 02231217422D          

 20 21  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289   -4.1250    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   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
  7 12  1  0  0  0  0
 10 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
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04478

> <SMILES>
CN(C)S(=O)(=O)N1CCN(CC1)C1=CC=NC(CO)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3

> <INCHI_KEY>
InChIKey=XDTHNROWHAAVPJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.97128893682259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
301.120860189

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N5O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.6918334213333334

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MASS>
301.365

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.546142178675414

> <JCHEM_PKA_STRONGEST_BASIC>
4.817830686340843

> <JCHEM_POLAR_SURFACE_AREA>
89.87

> <JCHEM_REFRACTIVITY>
76.28139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04478

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine

$$$$


definition_checksum: 25d0a226b2f15ea1c1dbb904942dabd9
format: sdf
definition:
  Mrv0541 02231217422D          

 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
    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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  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
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04479

> <SMILES>
[O-][N+](=O)C1=CC=CC2=C1C=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H

> <INCHI_KEY>
InChIKey=UUNZJPCKMDLQPO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.809970003120918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
175.026943031

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H5NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitro-1H-inden-1-one

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.857063682333333

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
175.1409

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.492732030729648

> <JCHEM_PKA_STRONGEST_BASIC>
-7.360413380823422

> <JCHEM_POLAR_SURFACE_AREA>
62.89

> <JCHEM_REFRACTIVITY>
48.14370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitro-inden-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04479

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Nitro-Inden-1-One

$$$$


name: 580
definition_checksum: f8a32efb83dbf1020f53cdf5d3d3ca33
format: sdf
definition:
580
  Mrv0541 02231217422D          

 22 25  0  0  0  0            999 V2000
    0.5974   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -1.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -1.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -0.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    3.0435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    0.6665    0.0000 C   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
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 16  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  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
 19 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04480

> <SMILES>
CC1=NC(=CC=C1)C1=NN2CCCC2=C1C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3

> <INCHI_KEY>
InChIKey=NBDZLUOYAAVYHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.5734810560859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.132825732

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16FN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(4-fluorophenyl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl]-6-methylpyridine

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.7722077623333337

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
293.3381

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8127782648847777

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
95.08290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(4-fluorophenyl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-2-yl]-6-methylpyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04480

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo[1,2-B]Pyrazole

$$$$


definition_checksum: be4a5aab034d620b7509cca99666731a
format: sdf
definition:
  Mrv0541 02231217422D          

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

> <DATABASE_ID>
DB04481

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

> <INCHI_KEY>
InChIKey=UNXHWFMMPAWVPI-ZXZARUISSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.62327343585588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
122.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-butane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.4693489646666666

> <ALOGPS_LOGS>
0.98

> <JCHEM_MASS>
122.1198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.285181811808233

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.044993073077713

> <JCHEM_PKA_STRONGEST_BASIC>
-2.973906601202132

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
26.478599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meso-erythritol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04481

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Meso-Erythritol

$$$$


definition_checksum: a01568f02b9f51b5c3ba800a86aed1f4
format: sdf
definition:
  Mrv0541 02231217422D          

 36 38  0  0  1  0            999 V2000
   -2.3071    2.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    2.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    0.3690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1473    0.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.0435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4572   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.7580    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.6947   -1.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197   -0.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -1.4724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5642   -2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -2.8152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0529   -3.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -3.0974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5024   -3.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -2.5671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1570   -1.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -2.8492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6065   -2.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -3.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642   -0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -1.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -0.7109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4022   -1.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -0.4560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3048   -0.9409    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
 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
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 24 26  1  1  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04482

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[C@]2(C[C@@H](O)[C@H](O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7+,8+,10+,11+,12-,13-,14-,17-/m1/s1

> <INCHI_KEY>
InChIKey=YWWJKULNWGRYAS-QBDUXVKASA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
46.76132307105127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
543.110153689

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26N3O15P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5S,6R)-2-[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.945771268742136

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
543.3732

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8990721095770104

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4743154097997535

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7686006935105486

> <JCHEM_POLAR_SURFACE_AREA>
291.59

> <JCHEM_REFRACTIVITY>
108.35629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6R)-2-({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04482

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cmp-2-Keto-3-Deoxy-Octulosonic Acid

$$$$


definition_checksum: e742222f4fbb7656b6ba2d2dbe32bea4
format: sdf
definition:
  Mrv0541 02231217422D          

 12 12  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  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 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 F   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
  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  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  1  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04483

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=ZCXUVYAZINUVJD-QZABAPFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.554521093080732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
182.059051667

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11FO5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.041447444

> <ALOGPS_LOGS>
0.15

> <JCHEM_MASS>
182.1469

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.61929948604601

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.021988699609969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810913523790887

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-2fluoro-glucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04483

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-2-Fluoro-Beta-D-Mannose

$$$$


definition_checksum: 6a478a4937ab071647e1ce5341f7135a
format: sdf
definition:
  Mrv0541 02231217422D          

 11 11  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  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    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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  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>
DB04484

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1

> <INCHI_KEY>
InChIKey=STVVMTBJNDTZBF-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.12083364547226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
151.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenylpropan-1-ol

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.7573405149999999

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
151.2056

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.116402182506857

> <JCHEM_PKA_STRONGEST_BASIC>
9.410500787915765

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
45.248900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-phenylalaninol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04484

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Phenylalaninol

$$$$


definition_checksum: 303a4219e7a2d0db9e1affcce5ad170c
format: sdf
definition:
  Mrv0541 02231217422D          

 17 18  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  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 12  1  0  0  0  0
  4 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
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04485

> <SMILES>
CC1=CN([C@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=IQFYYKKMVGJFEH-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.000443948855224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
242.090271568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.1190535893333329

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
242.2286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907922676786033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.960276156373078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835894464888

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
55.412000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxythymidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04485

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxythymidine

> <SYNONYMS>
2'-Deoxythymidine; Thymidine

$$$$


definition_checksum: 50d4c93440c395852e9a9dfaffc9f6df
format: sdf
definition:
  Mrv0541 02231217422D          

 12 11  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04486

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=KMPBBRFCAYFTMR-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.190734457764805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
174.13682783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,8-diaminooctanoic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-2.3253579652906446

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
174.2407

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.842112520950913

> <JCHEM_PKA_STRONGEST_BASIC>
10.288082323015699

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
47.0115

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,8-diaminooctanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04486

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-2,8-Diaminooctanoic Acid

$$$$


definition_checksum: 5d5f347de704e3aac1f68fd71bf55e9a
format: sdf
definition:
  Mrv0541 02231217432D          

 10  9  0  0  1  0            999 V2000
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    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
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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
  3  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>
DB04487

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=XJODGRWDFZVTKW-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.09107006211142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
145.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-methyl-2-(methylamino)pentanoic acid

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-1.3633944570597327

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MASS>
145.1995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.417732600458792

> <JCHEM_PKA_STRONGEST_BASIC>
10.579819219557965

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
38.9455

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04487

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methylleucine

$$$$


definition_checksum: 1a08358635f4d39db36478547243d898
format: sdf
definition:
  Mrv0541 02231217432D          

 33 34  0  0  1  0            999 V2000
   -4.3436    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    2.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    2.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    3.1187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1093    3.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    4.1291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0679    3.3322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7823    3.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    2.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    3.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    3.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    3.7447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7836    3.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    3.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    4.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2126    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9270    3.7447    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0692    4.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836    4.9822    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3547    4.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    2.5353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9530    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    1.5249    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3696    1.1551    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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  9 29  1  1  0  0  0
 29 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  CHG  3  23   1  25  -1  32  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04488

> <SMILES>
CC(=O)OC[C@@H]1CS[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N4O9S/c1-9(24)32-7-10-8-33-17-14(16(27)23(17)15(10)19(30)31)22-12(25)5-3-2-4-11(18(28)29)21-13(26)6-20/h10-11,14-15,17H,2-8,20H2,1H3,(H,21,26)(H,22,25)(H,28,29)(H,30,31)/p-1/t10-,11-,14-,15-,17+/m1/s1

> <INCHI_KEY>
InChIKey=JDAREAJBQYNCGO-GYOFPWAWSA-M

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.42476031727009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
487.149874172

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C19H27N4O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,6S,7R)-3-[(acetyloxy)methyl]-7-[(6R)-6-(2-azaniumylacetamido)-6-carboxylatohexanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-4.908160264232283

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
487.504

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.678180718630358

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.021387592549154

> <JCHEM_PKA_STRONGEST_BASIC>
8.139442718773605

> <JCHEM_POLAR_SURFACE_AREA>
212.70999999999998

> <JCHEM_REFRACTIVITY>
144.26819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,6S,7R)-3-[(acetyloxy)methyl]-7-[(6R)-6-(2-aminioacetamido)-6-carboxylatohexanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04488

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6r,7r)-3-[(Acetyloxy)Methyl]-7-{[(6s)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Octane-2-Carboxylate

$$$$


definition_checksum: 482ef736ab877c499a4e774352a11493
format: sdf
definition:
  Mrv0541 02231217432D          

 15 14  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 N   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 N   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  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 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
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    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
  8  7  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  2  0  0  0  0
  8 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>
DB04489

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=VKVCLXDFOQQABP-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.56053298350503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
235.062676609

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2-carbamimidamidoethyl)sulfanyl]butanedioic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-2.843962604517432

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
235.261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.564031620113424

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9118894645695605

> <JCHEM_PKA_STRONGEST_BASIC>
12.11482889459306

> <JCHEM_POLAR_SURFACE_AREA>
136.50000000000003

> <JCHEM_REFRACTIVITY>
64.52080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gemsa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04489

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanidinoethylmercaptosuccinic acid

$$$$


definition_checksum: 02799fc80a81e6d0ea97bc1c85df0001
format: sdf
definition:
  Mrv0541 02231217432D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 S   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 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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04490

> <SMILES>
SCC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

> <INCHI_KEY>
InChIKey=MBXKCLHOVPXMCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.216965758748483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
125.029919919

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7NS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-3-ylmethanethiol

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.2395930176666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
125.191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.917022202115625

> <JCHEM_PKA_STRONGEST_BASIC>
4.855417798598524

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
36.7456

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridin-3-ylmethanethiol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04490

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(Mercaptomethylene)Pyridine

$$$$


definition_checksum: 9de3970687bad759a8a68ecff3b3c3f2
format: sdf
definition:
  Mrv0541 02231217432D          

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

> <DATABASE_ID>
DB04491

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3

> <INCHI_KEY>
InChIKey=BLKXLEPPVDUHBY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.670752669797302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
166.075880858

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O3P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.5172

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
166.1553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.76943339548529

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
39.871500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisopropyl phosphonate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04491

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diisopropylphosphono Group

$$$$


definition_checksum: ceb4363bd5819239155a022b7da49c67
format: sdf
definition:
  Mrv0541 02231217432D          

 19 19  0  0  1  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 12 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04492

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

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

> <INCHI_KEY>
InChIKey=WHCJUIFHMJFEFZ-FMDGEEDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.087868567615317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
301.046751773

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO9S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-4.975595378844573

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MASS>
301.271

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.463895971778369

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8856217495980232

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7460630309758606

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
57.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04492

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Acetylamino)-2-Deoxy-4-O-Sulfo-Alpha-D-Galactopyranose

$$$$


definition_checksum: 05504932b2a75c796de04fe7768da148
format: sdf
definition:
  Mrv0541 02231217432D          

 16 16  0  0  1  0            999 V2000
    1.9268    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -2.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -2.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -1.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04493

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
InChIKey=BGWGXPAPYGQALX-KAZBKCHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.81554075792278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
260.029718526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O9P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.881565349333333

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MASS>
260.1358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.247455552280457

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.221675286190254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.450967575782875

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
47.2337

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fructose-6-Phosphate

$$$$


definition_checksum: d49b53f2c21d59e481e8cd46af2a670e
format: sdf
definition:
  Mrv0541 02231217432D          

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

> <DATABASE_ID>
DB04494

> <SMILES>
O[Mo+6](O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Mo.2H2O.O/h;2*1H2;/q+8;;;/p-2

> <INCHI_KEY>
InChIKey=GKDPEXRCAVYDOG-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.526440972345771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
147.905801776

> <JCHEM_FORMAL_CHARGE>
6

> <JCHEM_FORMULA>
H2MoO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydroxy(oxo)molybdenumhexakis(ylium)

> <JCHEM_LOGP>
-1.4238

> <JCHEM_MASS>
145.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_PKA>
15.331515481999993

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.318285185305152

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
6.5721

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
mo(vi)(=O)(oh)2 cluster

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04494

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mo(Vi)(=O)(Oh)2 Cluster

$$$$


definition_checksum: e296d9250ca942084e5dcb97441222d0
format: sdf
definition:
  Mrv0541 02231217432D          

 41 44  0  0  1  0            999 V2000
    1.5971   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -1.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5971   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.8533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    2.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7077   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -5.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -7.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -7.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -8.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -8.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -8.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -4.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  5 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  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  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
 31 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
 26 40  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04495

> <SMILES>
CC(=O)N[C@@H](CC1=CC=C(OP(O)(O)=O)C=C1)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28+/m1/s1

> <INCHI_KEY>
InChIKey=GGPXNASQNUOIPB-IZLXSDGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
59.751489922163884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
579.213436969

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H34N3O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]phenoxy}phosphonic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.908178365333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MASS>
579.5806

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.745336321339742

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7890506331081673

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4293366441121114

> <JCHEM_POLAR_SURFACE_AREA>
145.27

> <JCHEM_REFRACTIVITY>
153.46909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]phenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04495

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU81843

$$$$


definition_checksum: 98a339fb09c22e022afa8251122a1043
format: sdf
definition:
  Mrv0541 02231217432D          

 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  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  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>
DB04496

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m0/s1

> <INCHI_KEY>
InChIKey=JJQQOJRGUHNREK-HRFVKAFMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.655572882029205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
231.014402813

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3S)-2,3-dihydroxy-3-(hydroxycarbamoyl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.0827647989999996

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
231.0979

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.4970947867349915

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4747525122402854

> <JCHEM_PKA_STRONGEST_BASIC>
-3.600528940986642

> <JCHEM_POLAR_SURFACE_AREA>
156.55

> <JCHEM_REFRACTIVITY>
40.805699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2,3-dihydroxy-3-(hydroxycarbamoyl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04496

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Phospho-D-Erythronohydroxamic Acid

$$$$


definition_checksum: c216df0d0309863d8e6792f6a6895c8f
format: sdf
definition:
  Mrv0541 02231217432D          

 40 43  0  0  1  0            999 V2000
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   -2.3986    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    5.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    4.8794    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    3.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0550    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.6589    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9685    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3410    3.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4436    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6880    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0260    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    1.7396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    2.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639    0.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    1.6534    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
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  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
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 16 15  1  6  0  0  0
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 20 19  1  1  0  0  0
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 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  6  0  0  0
 13 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04497

> <SMILES>
NC1=NC=[NH+]C2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p+1/t5-,6+,8-,9+,10+,11-,14-,15+/m1/s1

> <INCHI_KEY>
InChIKey=ICNHOLCERMYLRZ-FJUXWURESA-O

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
50.99989949395596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
640.045828935

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H25N5O17P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-7.66681376201157

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
640.3036

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8140575188561003

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6620113639968777

> <JCHEM_PKA_STRONGEST_BASIC>
4.922439336012222

> <JCHEM_POLAR_SURFACE_AREA>
339.3

> <JCHEM_REFRACTIVITY>
121.69499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-9-[(2R,3R,4S,5S)-4-hydroxy-5-({[hydroxy({hydroxy[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxy}methyl)-3-(phosphonooxy)oxolan-2-yl]purin-3-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04497

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Monophosphoadenosine-5'-Diphosphoribose

$$$$


definition_checksum: 4e41ac114c3a4d09ca630428bb7f461f
format: sdf
definition:
  Mrv0541 02231217432D          

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 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  6  0  0  0
 32 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  6  0  0  0
 22 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
 51 60  1  0  0  0  0
 60 61  1  1  0  0  0
 62 61  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  1  0  0  0
 65 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 69 70  1  1  0  0  0
 69 71  1  0  0  0  0
 62 71  1  0  0  0  0
 71 72  1  1  0  0  0
 73 72  1  1  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  1  0  0  0
 76 77  1  0  0  0  0
 75 78  1  0  0  0  0
 78 79  1  6  0  0  0
 78 80  1  0  0  0  0
 80 81  1  1  0  0  0
 80 82  1  0  0  0  0
 73 82  1  0  0  0  0
 82 83  1  6  0  0  0
 49 84  1  0  0  0  0
 20 84  1  0  0  0  0
 84 85  1  1  0  0  0
 18 86  1  0  0  0  0
 86 87  1  1  0  0  0
 86 88  1  0  0  0  0
 13 88  1  0  0  0  0
 88 89  1  6  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  2  0  0  0  0
 11 93  1  0  0  0  0
  5 93  1  0  0  0  0
 93 94  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04498

> <SMILES>
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H]2NC(C)=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H88N2O40/c1-12(62)53-14-10-80-20(8-60)40(24(14)64)89-46-23(54-13(2)63)31(71)41(21(9-61)87-46)90-50-39(79)43(30(70)22(88-50)11-81-47-38(78)42(29(69)19(7-59)82-47)91-48-36(76)32(72)25(65)15(3-55)83-48)92-51-45(35(75)28(68)17(5-57)85-51)94-52-44(34(74)27(67)18(6-58)86-52)93-49-37(77)33(73)26(66)16(4-56)84-49/h14-52,55-61,64-79H,3-11H2,1-2H3,(H,53,62)(H,54,63)/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47-,48+,49+,50+,51+,52+/m0/s1

> <INCHI_KEY>
InChIKey=JGGLZQUGOKVDGS-VYTIMWRQSA-N

> <JCHEM_ACCEPTOR_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
131.29121872926015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
25

> <JCHEM_EXACT_MASS>
1380.491335706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H88N2O40

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,4R,5S,6R)-5-{[(2R,3S,4S,5S,6S)-5-{[(2R,3S,4S,5S,6S)-4-{[(2R,3R,4R,5R,6S)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-15.54023518333333

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
1381.2445

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.944459540469568

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.556896438913306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842890803

> <JCHEM_POLAR_SURFACE_AREA>
661.9400000000003

> <JCHEM_REFRACTIVITY>
283.98920000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspartate semialdehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04498

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aspartate Semialdehyde

$$$$


definition_checksum: 7c238641ae42177b2c206f7764228b61
format: sdf
definition:
  Mrv0541 02231217432D          

  9 10  0  0  1  0            999 V2000
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04499

> <SMILES>
C1O[C@@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1

> <INCHI_KEY>
InChIKey=AWMVMTVKBNGEAK-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.942534246585897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
120.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-phenyloxirane

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.7372646789999997

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
120.1485

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.212940068279475

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
35.3263

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
R-styrene oxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04499

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R-Styrene Oxide

$$$$


definition_checksum: 0777a23d19e5c5511d4b28cc9a1101a4
format: sdf
definition:
  Mrv0541 02231217432D          

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

> <DATABASE_ID>
DB04500

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
InChIKey=QCXJEYYXVJIFCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.816692417205495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
179.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamidobenzoic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.8685390913333331

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
179.1727

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.720799511002443

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.161065184374958

> <JCHEM_PKA_STRONGEST_BASIC>
-4.418829382441783

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
48.1772

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamidobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04500

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-acetamidobenzoic acid

> <SYNONYMS>
Acedoben; Acedobene; Acedobenum

$$$$


definition_checksum: 62cba1e1b2449f14b71de078bc329bdb
format: sdf
definition:
  Mrv0541 02231217432D          

 10 11  0  0  0  0            999 V2000
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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
  4 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04501

> <SMILES>
CC1(C)[C@H]2CC[C@]1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+

> <INCHI_KEY>
InChIKey=BEWYHVAWEKZDPP-WAAGHKOSSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.58751178914521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
138.140850576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.2202689513333334

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
138.2499

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.7988

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camphane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04501

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Camphane

> <SYNONYMS>
Bornane; Bornylane

$$$$


definition_checksum: 340bec34994f470a20fe1918da02c3a5
format: sdf
definition:
  Mrv0541 02231217432D          

 43 46  0  0  1  0            999 V2000
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04502

> <SMILES>
O=C(N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CCC1=CC=CC=C1)CCS(=O)(=O)OC1=CC=CC=C1)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,30,32H,21-26H2,(H,35,37)(H,36,38)/t30-,32+/m1/s1

> <INCHI_KEY>
InChIKey=SUGQHICXCRBQOI-BHYZAODMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
64.37427727539034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
600.229407584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H36N2O6S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
6.290599034333332

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MASS>
600.724

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.00983572098042

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.161127317834545

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5790476967134617

> <JCHEM_POLAR_SURFACE_AREA>
110.80000000000001

> <JCHEM_REFRACTIVITY>
164.96559999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04502

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
WRR-204

$$$$


name: TP3
definition_checksum: 101eb994026d66b276f4e0ebb3656fb7
format: sdf
definition:
TP3
  Mrv0541 02231217432D          

 31 32  0  0  0  0            999 V2000
   -4.0513   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -0.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.6673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6388   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902   -3.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.4343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    1.2157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9702    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268    2.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136    1.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992   -0.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -1.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.6318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4 30  1  6  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 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 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 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 31  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04503

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)S(=O)(=O)N1CCC[C@]1([H])C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=NDDOUBGQRWFVQM-QWHCGFSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.675847573280016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
428.088950938

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N2O9S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({4-[(2R)-2-carboxypyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.10972101466666594

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
428.414

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9588646143871666

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.40086705686229

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2711340241092879

> <JCHEM_POLAR_SURFACE_AREA>
178.37999999999997

> <JCHEM_REFRACTIVITY>
96.72419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2R)-2-carboxypyrrolidine-1-sulfonyl]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04503

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sp-722

$$$$


definition_checksum: 0cbdcc9e35c26022bc4c8ca84283028e
format: sdf
definition:
  Mrv0541 02231217432D          

  7  7  0  0  1  0            999 V2000
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04504

> <SMILES>
N[C@H]1CCC=NC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m0/s1

> <INCHI_KEY>
InChIKey=SEECZTVWJNGUEJ-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.97245806247112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
98.08439833

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2,3,4,5-tetrahydropyridin-3-amine

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.6558381623333335

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MASS>
98.1463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.71422934765533

> <JCHEM_POLAR_SURFACE_AREA>
38.379999999999995

> <JCHEM_REFRACTIVITY>
29.187399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2,3,4,5-tetrahydropyridin-3-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04504

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s)-2,3,4,5-Tetrahydropyridin-3-Amine

$$$$


name: PU9
definition_checksum: 09090f91e327ce9f12e308ad81ac37c8
format: sdf
definition:
PU9
  Mrv0541 02231217432D          

 29 31  0  0  0  0            999 V2000
    0.2648   -2.1853    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330   -1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -2.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -1.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    0.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    0.8487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    2.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.0047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.9609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    0.9837    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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  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 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04505

> <SMILES>
COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=CN=C3N2CCCC#C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)

> <INCHI_KEY>
InChIKey=WUJFGZAAFADPSF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.98111291494547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
415.141117302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22ClN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-(pent-4-yn-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.7424116813333335

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
415.873

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.593911527742918

> <JCHEM_PKA_STRONGEST_BASIC>
5.064826644348598

> <JCHEM_POLAR_SURFACE_AREA>
97.31

> <JCHEM_REFRACTIVITY>
111.78919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-(pent-4-yn-1-yl)purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04505

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine

$$$$


definition_checksum: c20f9363206d4820298313296347035c
format: sdf
definition:
  Mrv0541 02231217432D          

 13 13  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  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
    1.4289   -1.6500    0.0000 S   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
  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  1  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04508

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h2-10H,1H3/t3-,4-,5+,6-,7-/m0/s1

> <INCHI_KEY>
InChIKey=RAZJTJNGLFDKPL-ZYNSJIGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.576802420964164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
208.040544184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.797002843333333

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MASS>
208.232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.374318719743119

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.650387920512342

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655770622329512

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
47.669399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04508

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside

$$$$


definition_checksum: 3b4680c2c184fd6f1b75cfa71c676cc8
format: sdf
definition:
  Mrv0541 02231217432D          

 25 29  0  0  1  0            999 V2000
   -0.7653    1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    0.4559    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
   -0.9441   -0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -0.6716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7146   -1.5024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5371   -1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    0.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    0.6730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3760   -0.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1250    0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054   -1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -2.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 15 14  1  6  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  2  0  0  0  0
  5 22  1  6  0  0  0
  8 22  1  0  0  0  0
  2 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04509

> <SMILES>
C[N@@+]1(CC=C)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1

> <INCHI_KEY>
InChIKey=PCSQOABIHJXZMR-YNUHATHGSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.23177629540653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
342.170533261

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C20H24NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5R,13R,17S)-10,17-dihydroxy-4-methyl-14-oxo-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-4-ium

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-2.542115456471745

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
342.4089

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.412760573968576

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.404653789755571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.938660460907765

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
104.63579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylnaloxonium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04509

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methylnaloxonium

$$$$


definition_checksum: b06edf280d9abc556945ad5fc75eb06d
format: sdf
definition:
  Mrv0541 02231217432D          

 11 10  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04510

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=OSJPPGNTCRNQQC-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.464645959240006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
185.99293909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-1.642305516

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MASS>
186.0572

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4930984077105847

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3022122249394052

> <JCHEM_PKA_STRONGEST_BASIC>
-4.151933713507117

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
31.2564

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phosphoglyceric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04510

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Phosphoglyceric Acid

$$$$


name: SMG
definition_checksum: f2b847b80e0315245ea8bf0ff37b6ae9
format: sdf
definition:
SMG
  Mrv0541 02231217432D          

 17 16  0  0  0  0            999 V2000
   -3.6435   -0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    0.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -0.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    1.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3578   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -0.4281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 12  8  1  1  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04511

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=CZFFMUMOBDIXJU-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.650221363067885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
249.067093285

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(3-carboxypropanamido)-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.2835735863333334

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
249.284

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.276397039390881

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5370813602046356

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4806700439389808

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
57.923100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-succinyl methionine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04511

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Succinyl Methionine

$$$$


name: PRZ
definition_checksum: 2fb499a386022d0cfe3745c649e35353
format: sdf
definition:
PRZ
  Mrv0541 02231217442D          

 12 12  0  0  0  0            999 V2000
    0.1744    1.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    0.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -0.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04512

> <SMILES>
COC1=NC=CN=C1CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3

> <INCHI_KEY>
InChIKey=UXFSPRAGHGMRSQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.380994541168764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
166.11061308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-3-(2-methylpropyl)pyrazine

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.5381810036666668

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MASS>
166.2203

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9760616216891669

> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005

> <JCHEM_REFRACTIVITY>
46.8889

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-3-(2-methylpropyl)pyrazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04512

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Isobutyl-3-Methoxypyrazine

$$$$


name: WW7
definition_checksum: 0378b5abb1b5ce43b862222b5baac1e1
format: sdf
definition:
WW7
  Mrv0541 02231217442D          

 22 23  0  0  0  0            999 V2000
   -1.4418   -0.4783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -1.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    0.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -0.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    2.4092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -0.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 16  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
  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 12  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
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04513

> <SMILES>
NCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2

> <INCHI_KEY>
InChIKey=IDEHCMNLNCJQST-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.1179351131574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
340.101226323

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21ClN2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.4452638349651328

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
340.868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.721942028909464

> <JCHEM_PKA_STRONGEST_BASIC>
10.378406946930706

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
91.02940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04513

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide

$$$$


definition_checksum: 8d657399b2011cfb7bd3d97d7f8b4497
format: sdf
definition:
  Mrv0541 02231217442D          

 40 44  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -3.0048    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.1338   -3.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -2.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -3.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -3.9609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5934   -3.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5072   -2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -3.8214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0616   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -4.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9034   -5.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -6.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -6.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -6.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -7.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -6.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -5.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -4.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  1  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04514

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@@](O)(=O)O[C@@H]3[C@@H](O)[C@H](CO)O[C@H]3N3C=CC(=O)NC3=O)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12+,13+,16+,17+/m0/s1

> <INCHI_KEY>
InChIKey=DFYLLEBFVZTKHD-BWDUBGIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98923854287429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
589.116970401

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N7O13P

> <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}({[(2R,3R,4S,5S)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-4.53909865772707

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
589.4067

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.5704601320937

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.011438063255573

> <JCHEM_PKA_STRONGEST_BASIC>
1.3640419026891835

> <JCHEM_POLAR_SURFACE_AREA>
289.84999999999997

> <JCHEM_REFRACTIVITY>
124.28059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e+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[(2R,3R,4S,5S)-2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04514

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoric Acid-2'-[2'-Deoxy-Uridine]Ester-5'-Guanosine Ester

$$$$


definition_checksum: 251432c6a4f772301ba4a0e4dc2598e0
format: sdf
definition:
  Mrv0541 02231217442D          

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

> <DATABASE_ID>
DB04515

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7-/m0/s1

> <INCHI_KEY>
InChIKey=YLAMTMNJXPWCQN-TYDWOXHJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.15905304889635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
178.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-3-methoxy-6-methyloxane-2,4,5-triol

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.2425027476666664

> <ALOGPS_LOGS>
0.61

> <JCHEM_MASS>
178.1831

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.836801300230196

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.33113857942571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6123843330734404

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
39.1309

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-O-methyl fucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04515

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Deoxy-2-O-Methyl-Alpha-L-Galactopyranose

$$$$


definition_checksum: a39a2f834b64cff145f1c57e1e72230f
format: sdf
definition:
  Mrv0541 02231217442D          

 15 14  0  0  1  0            999 V2000
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04516

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=KLPBNGZTTQNYHR-KVQBGUIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.79389773637063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
246.050453968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-3.1632901989999995

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
246.1523

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.518024227439966

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4922137237696145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.411332052950872

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
48.179399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04516

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-Glucitol-6-Phosphate

$$$$


definition_checksum: 0cfef9741ffe32c5abf2c6d20eafa06c
format: sdf
definition:
  Mrv0541 02231217442D          

 30 31  0  0  1  0            999 V2000
    0.0179   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854   -1.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -2.7419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9154   -3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -2.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -3.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -3.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994   -3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -4.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -3.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -4.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294   -5.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -5.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -6.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -4.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   -4.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -4.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -5.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8757   -3.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -1.9995    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  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  2  0  0  0  0
  6 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
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04517

> <SMILES>
CC1=N[C@H](CC2=NCC(CCC(O)=O)=C2CC(O)=O)C(CCC(O)=O)=C1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h16H,2-9H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t16-/m1/s1

> <INCHI_KEY>
InChIKey=PIVMSLFNTMAVDI-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.231976449356395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
420.153265754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R)-2-{[3-(2-carboxyethyl)-4-(carboxymethyl)-2H-pyrrol-5-yl]methyl}-4-(carboxymethyl)-5-methyl-2H-pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-3.435901702620871

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
420.4132

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.8116629980086354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.602617903059123

> <JCHEM_PKA_STRONGEST_BASIC>
6.6336783084456

> <JCHEM_POLAR_SURFACE_AREA>
173.92

> <JCHEM_REFRACTIVITY>
103.32269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipyrromethane cofactor

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04517

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dipyrromethane Cofactor

$$$$


name: CK5
definition_checksum: 59955da7a04962712061b11dfbbf2cbe
format: sdf
definition:
CK5
  Mrv0541 02231217442D          

 21 23  0  0  0  0            999 V2000
    0.5103    3.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -0.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -2.1354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -2.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.5874    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04518

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)

> <INCHI_KEY>
InChIKey=JJDRRZFRTKZLFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.423115734233424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
298.08883178

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}phenol

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.8078913859999997

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
298.363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.65405548378208

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630307571943959

> <JCHEM_PKA_STRONGEST_BASIC>
2.686123251168102

> <JCHEM_POLAR_SURFACE_AREA>
70.93

> <JCHEM_REFRACTIVITY>
81.92429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04518

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

$$$$


definition_checksum: 3cb69a691bfdf0049463351816d7a456
format: sdf
definition:
  Mrv0541 02231217442D          

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

> <DATABASE_ID>
DB04519

> <SMILES>
CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

> <INCHI_KEY>
InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.40417401430573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octanoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
144.2114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.192975275996319

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.275600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caprylic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04519

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Caprylic acid

> <SYNONYMS>
n-caprylic acid; n-octanoic acid; n-Octoic acid; n-octylic acid; octanoic acid; octoic acid

$$$$


name: TYP
definition_checksum: 69069aa2b64d6913ac4554b2560ec03c
format: sdf
definition:
TYP
  Mrv0541 02231217442D          

 21 23  0  0  0  0            999 V2000
   -0.0748    0.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.3950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7893   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -0.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.4300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7893    0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    1.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -0.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648    1.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  1  0  0  0
  2 20  1  6  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  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
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  6  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04520

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1

> <INCHI_KEY>
InChIKey=LSGOTAXPWMCUCK-RYUDHWBXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.771614413787546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
260.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,8aS)-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.5523886290000003

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
260.2884

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.36828125993004

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.489836669811092

> <JCHEM_PKA_STRONGEST_BASIC>
-4.042931337632337

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
68.88380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8aS)-3-[(4-hydroxyphenyl)methyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04520

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione

$$$$


definition_checksum: ed1d46487a3a584aa30998aabcc1d5f2
format: sdf
definition:
  Mrv0541 02231217442D          

 31 31  0  0  1  0            999 V2000
   14.1612   -8.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033   -9.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7433   -8.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0853   -9.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3253   -9.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674   -9.6253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6833  -10.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037  -10.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6640  -11.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060  -10.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8780   -9.3856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6079   -8.6060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978   -8.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5277   -7.6705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7176   -7.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4476   -6.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877   -6.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374   -6.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -5.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -5.6437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0172   -6.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -4.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273   -4.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678   -7.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8780   -7.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978   -6.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3379   -5.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678   -4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577   -4.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079   -4.2405    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  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  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  6  0  0  0
 20 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
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04521

> <SMILES>
CCCCC[C@H]1O[C@@H](O)C[C@@H]1SC[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12+,13+,14-,17+/m0/s1

> <INCHI_KEY>
InChIKey=ICRIFHIWWXQBPY-GMIGGYDBSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
48.76732844601657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
463.198835737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H33N3O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(2R,3S,5R)-5-hydroxy-2-pentyloxolan-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-2.7827711493598217

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
463.546

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.585977223203447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8051392619315978

> <JCHEM_PKA_STRONGEST_BASIC>
9.311207971103679

> <JCHEM_POLAR_SURFACE_AREA>
188.27999999999997

> <JCHEM_REFRACTIVITY>
110.91349999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(2R,3S,5R)-5-hydroxy-2-pentyloxolan-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GSHNA

$$$$


definition_checksum: ff002b35d56674a2fe4925837064bed3
format: sdf
definition:
  Mrv0541 02231217442D          

 11 10  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04522

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=BZQFBWGGLXLEPQ-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.968826440672794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
185.008923505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8NO6P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.1802750470300025

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MASS>
185.0725

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.066741968210883

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1985006020847058

> <JCHEM_PKA_STRONGEST_BASIC>
9.39423622748354

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
32.9139

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphonoserine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04522

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphonoserine

$$$$


name: TCO
definition_checksum: dea26bba89426caa47e86ae7731a282b
format: sdf
definition:
TCO
  Mrv0541 02231217442D          

 18 18  0  0  0  0            999 V2000
    0.2985   -0.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    0.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4160    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449   -1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    1.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275   -0.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    0.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  6  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 15  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04523

> <SMILES>
[H][C@@](NC(=O)OC(C)(C)C)(C=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=BDSGOSWEKUGHOV-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.93039231765788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
241.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(1S)-1-cyclohexyl-2-oxoethyl]carbamate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.512245133333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
241.3266

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.086834876901

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.954131931939738

> <JCHEM_PKA_STRONGEST_BASIC>
-7.353618900421049

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
65.4413

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(1S)-1-cyclohexyl-2-oxoethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04523

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate

$$$$


definition_checksum: c88426270bfb0b1a255b47f2612ce2fc
format: sdf
definition:
  Mrv0541 02231217442D          

 54 56  0  0  1  0            999 V2000
    1.5180    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.0648    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6456    0.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121    1.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.9824    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2486    0.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    1.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    0.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176    0.4470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8564   -0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522   -0.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1052    0.0947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9293    0.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8072    1.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269    2.1208    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    1.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134    2.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    2.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -1.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783   -2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6752   -2.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -3.5933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2226   -4.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    0.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6732   -0.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    0.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788    0.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    0.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0215    1.1883    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7585    0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061   -0.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4480    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1851    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    1.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2326    0.0764    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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 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  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 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
 17 26  1  1  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
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 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
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04524

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17+,18-,19-,23+/m0/s1

> <INCHI_KEY>
InChIKey=LTYOQGRJFJAKNA-IJCONWDESA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
74.18813535551466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
853.115602295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H38N7O19P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-7.088150715512456

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
853.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.82878881882794

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8247497868897522

> <JCHEM_PKA_STRONGEST_BASIC>
4.97066463112549

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
178.55210000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-{3-[(2R)-3-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04524

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Malonyl-Coenzyme A

$$$$


definition_checksum: 555a42e099d4cf74d47cc9093ea03a06
format: sdf
definition:
  Mrv0541 02231217442D          

 43 44  0  0  1  0            999 V2000
    0.6188    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    3.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    4.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    3.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0197    4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    5.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695    6.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    6.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    8.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    9.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    9.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    9.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    7.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    7.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    8.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    3.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994    2.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    1.6954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9395    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602    1.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303    3.0986    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  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
 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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  9 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04525

> <SMILES>
CCCCCNC(=O)[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)C(O)=O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m1/s1

> <INCHI_KEY>
InChIKey=PUAJYWYRZTYQKS-DHIUTWEWSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
60.8832586266436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
599.247894419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H37N3O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(carboxymethoxy)-5-[(2R)-2-[(2R)-2-(3-carboxypropanamido)-3-phenylpropanamido]-2-(pentylcarbamoyl)ethyl]benzoic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
2.0042278556666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
599.6289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.847700448150958

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.986123554457216

> <JCHEM_PKA_STRONGEST_BASIC>
-1.747449615977596

> <JCHEM_POLAR_SURFACE_AREA>
208.42999999999998

> <JCHEM_REFRACTIVITY>
152.36730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(carboxymethoxy)-5-[(2R)-2-[(2R)-2-(3-carboxypropanamido)-3-phenylpropanamido]-2-(pentylcarbamoyl)ethyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04525

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-Carboxypropanoyl)Amino] -3-Phenylpropanoyl}Amino)-3-Oxo-3-(Pentylamino)Propyl]Benzoic Acid

$$$$


definition_checksum: b6455ac1320ba5f9ba8abb478e442ae2
format: sdf
definition:
  Mrv0541 02231217442D          

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

> <DATABASE_ID>
DB04526

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5+,6+,7+/m1/s1

> <INCHI_KEY>
InChIKey=BGWQRWREUZVRGI-MAFUWASYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.111771104939116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
210.073952802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-3.56287416

> <ALOGPS_LOGS>
0.36

> <JCHEM_MASS>
210.1819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.601623047954277

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.293627891368423

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974505986946932

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
41.88589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04526

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Glycero-D-Manno-Heptopyranose

$$$$


definition_checksum: 98c3f19d500899b8b375e72200bf8730
format: sdf
definition:
  Mrv0541 02231217442D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04527

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1

> <INCHI_KEY>
InChIKey=VQTLPSCRBFYDNX-LWMBPPNESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.512675006700277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
148.048406754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-carbamoyl-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.22

> <JCHEM_LOGP>
-5.0007149123470045

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MASS>
148.1173

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.631688994468448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7555260103407209

> <JCHEM_PKA_STRONGEST_BASIC>
7.886319049733675

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
29.693100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxyasparagine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-Hydroxyasparagine

$$$$


definition_checksum: c967bdd03daa5bc593021b3bcb7b1421
format: sdf
definition:
  Mrv0541 02231217442D          

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

> <DATABASE_ID>
DB04528

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

> <INCHI_KEY>
InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.476199987585646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
184.012021248

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dinitrophenol

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.549648873

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MASS>
184.1064

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035165331985295

> <JCHEM_PKA_STRONGEST_BASIC>
-7.796771782423179

> <JCHEM_POLAR_SURFACE_AREA>
111.87

> <JCHEM_REFRACTIVITY>
42.6883

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dinitrophenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04528

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Dinitrophenol

$$$$


definition_checksum: 9d43f85549a19fbe04f91446480d778a
format: sdf
definition:
  Mrv0541 02231217442D          

 91 99  0  0  1  0            999 V2000
    1.1670   -2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -3.0189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -2.3489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9208   -2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692   -3.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -3.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -0.8092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7548   -0.2793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0503   -0.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    1.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    2.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    3.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    4.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    4.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679    5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    5.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    5.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    4.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    4.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    3.7062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1110    4.7262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6298    5.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    4.0474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1706    3.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7919    2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    2.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    1.7617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7896    1.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181    2.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    1.9090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0315    1.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -0.4797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3454   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276   -0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -0.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164   -1.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -0.8759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4484    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0564   -0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892    1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3657    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8615    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5493   -0.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9815    1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7894    1.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6778    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776    2.8260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1370    3.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6976    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2482    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4042    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8629    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    3.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    4.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    4.3844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0328    3.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    3.4731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0447    2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    2.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    4.0952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0971    3.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    4.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5457    5.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    5.0066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0581    5.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    1.7347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  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  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  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 21  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 11 52  1  0  0  0  0
 52 53  2  0  0  0  0
 38 54  1  1  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 54 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  2  0  0  0  0
 61 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 34 71  1  0  0  0  0
 71 72  2  0  0  0  0
 69 73  1  1  0  0  0
 73 74  1  0  0  0  0
 73 75  2  0  0  0  0
 23 76  2  0  0  0  0
 19 76  1  0  0  0  0
 76 77  1  0  0  0  0
 78 77  1  6  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  6  0  0  0
 81 82  1  0  0  0  0
 80 83  1  0  0  0  0
 83 84  1  1  0  0  0
 83 85  1  0  0  0  0
 85 86  1  6  0  0  0
 85 87  1  0  0  0  0
 78 87  1  0  0  0  0
 87 88  1  1  0  0  0
 17 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 91  2  0  0  0  0
 14 91  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04529

> <SMILES>
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=CC4=CC(OC5=CC=C(C=C5Cl)[C@@H](O)[C@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](CC(N)=O)NC1=O)C1=CC=C(O)C(=C1)C1=C(O)C=C(O)C=C1[C@@H](NC5=O)C(O)=O)=C3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,59+/m1/s1

> <INCHI_KEY>
InChIKey=QCHYVJAUGVHJHX-XSLNMYAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
121.7776194725147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_EXACT_MASS>
1304.335571122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C59H62Cl2N8O22

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,18R,19R,22R,25R,28R,40R)-22-(carbamoylmethyl)-47,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-4.002137564032977

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
1306.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.765021388211672

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.077320070534059

> <JCHEM_PKA_STRONGEST_BASIC>
8.293388433282635

> <JCHEM_POLAR_SURFACE_AREA>
486.01000000000016

> <JCHEM_REFRACTIVITY>
310.9539000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,18R,19R,22R,25R,28R,40R)-22-(carbamoylmethyl)-47,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04529

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Desvancosaminyl Vancomycin

$$$$


definition_checksum: 2682bde0f433425c2c3167d52929d15b
format: sdf
definition:
  Mrv0541 02231217442D          

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

> <DATABASE_ID>
DB04530

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=YPUBRSXDQSFQBA-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.350169723805212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
197.018034603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO3S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-3.2182559889105957

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MASS>
197.276

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.439304640387853

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0359209644416136

> <JCHEM_PKA_STRONGEST_BASIC>
9.040653435524714

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
47.38440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(2-hydroxyethyl)disulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04530

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S,S-(2-Hydroxyethyl)Thiocysteine

$$$$


definition_checksum: dc7a140da1ea6fd4e7f6b4f291449103
format: sdf
definition:
  Mrv0541 02231217442D          

 14 14  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04531

> <SMILES>
N[C@@H](CSCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=GHBAYRBVXCRIHT-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.673928516700407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
211.066699355

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.7841061019482994

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
211.281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4173224216262876

> <JCHEM_PKA_STRONGEST_BASIC>
9.136546476674273

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
57.536400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylcysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04531

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzylcysteine

$$$$


definition_checksum: fa873a2926340f4f4ea45c5d764a0bde
format: sdf
definition:
  Mrv0541 02231217442D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  8  9  4  0  0  0  0
  1  9  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04532

> <SMILES>
c1cc2ccccc2n1

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.440992066309246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
116.050024197

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H6N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
indole

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.802026168666667

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MASS>
116.1399

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.3884645942484894

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
35.6363

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04532

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indole

$$$$


definition_checksum: 24bb2450e792721bb98a5fce0f289470
format: sdf
definition:
  Mrv0541 02231217442D          

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

> <DATABASE_ID>
DB04533

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3

> <INCHI_KEY>
InChIKey=ZMXYNJXDULEQCK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.292005241009308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
123.068413915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-methylphenol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.3541759296666664

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MASS>
123.1525

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.69305126939275

> <JCHEM_PKA_STRONGEST_BASIC>
4.736520307262232

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
37.7805

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-P-cresol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04533

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-P-Cresol

$$$$


definition_checksum: 50c6013b7070a4da5b1a3790ef17130a
format: sdf
definition:
  Mrv0541 02231217442D          

 12 13  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 O   0  5  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
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04534

> <SMILES>
[O-][N+](=O)c1ccc2nncc2c1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.09000147323167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
162.030351387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H4N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-nitroindazole

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.7622404063333337

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
162.1256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0289884812910164

> <JCHEM_POLAR_SURFACE_AREA>
71.6

> <JCHEM_REFRACTIVITY>
42.824299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-nitroindazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Nitroindazole

$$$$


name: LTN
definition_checksum: ec5cfa706f877004989855a7d00dc11d
format: sdf
definition:
LTN
  Mrv0541 02231217452D          

 16 17  0  0  0  0            999 V2000
    0.4738   -0.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -1.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8852   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -2.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -2.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -0.5118    0.0000 H   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
  2 13  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04537

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=JLSKPBDKNIXMBS-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.54754236117587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
203.105862053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-indol-3-yl)propanamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.3694344323333335

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
203.2404

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.79051814205109

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.949795138253851

> <JCHEM_PKA_STRONGEST_BASIC>
7.966191419613276

> <JCHEM_POLAR_SURFACE_AREA>
84.9

> <JCHEM_REFRACTIVITY>
58.02500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-tryptophanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04537

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Tryptophanamide

$$$$


definition_checksum: c11dac27eb431bcecb94c1b2ce386303
format: sdf
definition:
  Mrv0541 02231217452D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04538

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1

> <INCHI_KEY>
InChIKey=LXRUAYBIUSUULX-STHAYSLISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.144014738520838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
147.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-amino-3-methylbutanedioic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-2.9678511295775207

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MASS>
147.1293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.218916889007896

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8740175638422683

> <JCHEM_PKA_STRONGEST_BASIC>
9.676481201050818

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
31.107200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04538

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2s,3s-3-Methylaspartic Acid

$$$$


definition_checksum: 4871ec5d6d3c214ef3ccdcb91269b10b
format: sdf
definition:
  Mrv0541 02231217452D          

 10  9  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 N   0  3  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 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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04539

> <SMILES>
OC(=O)C[NH2+]CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p+1

> <INCHI_KEY>
InChIKey=XDDAORKBJWWYJS-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.365391822758264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
170.021833915

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C3H9NO5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(carboxymethyl)(phosphonomethyl)azanium

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-3.0976435770348374

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
170.081

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9485569295255782

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.58336175826736

> <JCHEM_PKA_STRONGEST_BASIC>
6.34479329831156

> <JCHEM_POLAR_SURFACE_AREA>
111.44

> <JCHEM_REFRACTIVITY>
42.769600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyphosate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04539

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glyphosate

$$$$


definition_checksum: 87864fc0f4b292231f64b384fd8610d7
format: sdf
definition:
  Mrv0541 02231217452D          

 28 31  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  2  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
   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
  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  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04540

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
InChIKey=HVYWMOMLDIMFJA-MFYRMPRMSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.99352420824119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
386.354866094

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H46O

> <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-ol

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.112889030666665

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MASS>
386.6535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.61649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesterol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04540

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cholesterol

$$$$


definition_checksum: 137c3c896d441bf6e165282edd3c1a14
format: sdf
definition:
  Mrv0541 02231217452D          

 11 12  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  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 N   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
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  2  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  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  2 11  1  0  0  0  0
  7 11  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04541

> <SMILES>
O=C1CNC(=O)[C@@H]2CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=OWOHLURDBZHNGG-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.124178976779719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
154.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8aS)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.3691366593333334

> <ALOGPS_LOGS>
0.11

> <JCHEM_MASS>
154.1665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.61292143037705

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.35103860975252

> <JCHEM_PKA_STRONGEST_BASIC>
-4.194191740672262

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
37.79

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8aS)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04541

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(8ar)-Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione

$$$$


definition_checksum: cd2f3997f0b56d09e8ec0d33d10eeb48
format: sdf
definition:
  Mrv0541 02231217452D          

 27 28  0  0  1  0            999 V2000
   -6.5742    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    4.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    3.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    3.6732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5509    4.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    4.2162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1308    4.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    4.5133    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5616    4.2583    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6577    3.3957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9432    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    2.9832    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1018    3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    2.9832    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    3.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    2.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2453    3.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  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  2  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 11 22  1  0  0  0  0
  5 22  1  0  0  0  0
  4 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
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04542

> <SMILES>
CC1=CN([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO[P@](O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(24-8)4-23-27(21,22)25-26(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,12,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=QOYVAFWJURKBJG-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.73847715946562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
427.029414749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5O10P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-0.8440736686666659

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MASS>
427.2011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.176684571884753

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.771920446589021

> <JCHEM_PKA_STRONGEST_BASIC>
-4.188442730666843

> <JCHEM_POLAR_SURFACE_AREA>
201.35999999999999

> <JCHEM_REFRACTIVITY>
83.4503

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04542

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-Azido-3'-Deoxythymidine-5'-Diphosphate

$$$$


name: AIQ
definition_checksum: 589ca86030bfad24b90837739799bb76
format: sdf
definition:
AIQ
  Mrv0541 02231217452D          

 20 22  0  0  0  0            999 V2000
   -1.0547   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -0.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.3299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.9076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    2.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    2.2176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    3.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  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
  9 10  2  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04543

> <SMILES>
NC1=NC2=C(C=C(N)C=C2CSC2=NC=CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)

> <INCHI_KEY>
InChIKey=CEWKWXPCQGWWBM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.13849114739749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
288.079329726

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N6OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.48282795366666653

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
288.328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.799987308323201

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.178027154996542

> <JCHEM_PKA_STRONGEST_BASIC>
5.90996890187876

> <JCHEM_POLAR_SURFACE_AREA>
122.17999999999998

> <JCHEM_REFRACTIVITY>
80.7379

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diamino-8-[(1H-imidazol-2-ylsulfanyl)methyl]-3H-quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04543

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Diamino-8-(1h-Imidazol-2-Ylsulfanylmethyl)-3h-Quinazoline-4-One

$$$$


definition_checksum: 037394b5b7f307b47f6df3402c6abe6f
format: sdf
definition:
  Mrv0541 02231217452D          

 18 18  0  0  1  0            999 V2000
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    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  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
  5 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04544

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9-/m0/s1

> <INCHI_KEY>
InChIKey=BUPVODXECQDZQR-MNDKRXPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.741323900773622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
264.095750876

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-4.010848311666667

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MASS>
264.2325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.250692480617106

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.984227453764213

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9827433780307389

> <JCHEM_POLAR_SURFACE_AREA>
162.34

> <JCHEM_REFRACTIVITY>
55.1893

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04544

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-1-Acetylamino-Beta-D-Gluco-2-Heptulopyranosonamide

$$$$


definition_checksum: 6808143f9728666c2cbd6cb1ddbba2ac
format: sdf
definition:
  Mrv0541 02231217452D          

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

> <DATABASE_ID>
DB04545

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=QPYJXFZUIJOGNX-HSUXUTPPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.675669137129287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
147.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.2613894663333336

> <ALOGPS_LOGS>
0.56

> <JCHEM_MASS>
147.1723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.830425559559671

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.516851923397237

> <JCHEM_PKA_STRONGEST_BASIC>
8.795179556371812

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
35.4991

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04545

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3r,4r,5r)-5-(Hydroxymethyl)Piperidine-3,4-Diol

$$$$


definition_checksum: bed55d430fa2a0a17ec162755d14b538
format: sdf
definition:
  Mrv0541 02231217452D          

 19 21  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 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
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04546

> <SMILES>
NC1=NC=CC2=C1N=CN2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9+,11+/m0/s1

> <INCHI_KEY>
InChIKey=DBZQFUNLCALWDY-WGNDUZGJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.54738518224828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
266.101504956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.7525879936666664

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
266.2533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.891802953462047

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455603669523711

> <JCHEM_PKA_STRONGEST_BASIC>
7.283466451879476

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
64.4218

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-deaza-adenosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04546

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Deaza-Adenosine

$$$$


definition_checksum: 85e5105f0bb757824cbd8ee23d2b8cda
format: sdf
definition:
  Mrv0541 02231217452D          

 54 57  0  0  1  0            999 V2000
    4.3042   -4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -4.6436    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
    5.5874   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857   -4.4213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1273   -3.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973   -4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -5.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389   -3.6805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4105   -2.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224    1.8806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373    2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112    1.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088   -3.9768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9504   -3.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -4.7918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7955   -5.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -5.0881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3354   -5.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1053   -6.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336   -7.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -7.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1319   -8.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4903   -8.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204   -8.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -7.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186   -9.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3534   -9.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2236  -10.6492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4086  -10.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0347  -10.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8487   -4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204   -3.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186   -4.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2602   -4.3473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1319   -3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7735   -3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3620   -3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302   -4.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1585   -5.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6718   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4417   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840   -5.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -5.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  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  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
  9 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
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  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
 36 40  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04547

> <SMILES>
CNC(=O)[C@H](NC(=O)[C@@H](OCC1=CC=C(C=C1)C1=CSC=C1)[C@H](O)[C@@H](O)[C@H](OCC1=CC=C(C=C1)C1=CSC=C1)C(=O)N[C@H](C(C)C)C(=O)NC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H50N4O8S2/c1-23(2)31(37(47)41-5)43-39(49)35(51-19-25-7-11-27(12-8-25)29-15-17-53-21-29)33(45)34(46)36(40(50)44-32(24(3)4)38(48)42-6)52-20-26-9-13-28(14-10-26)30-16-18-54-22-30/h7-18,21-24,31-36,45-46H,19-20H2,1-6H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t31-,32-,33-,34-,35+,36+/m1/s1

> <INCHI_KEY>
InChIKey=AJZAPEZJWWQJHC-WVACUTTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
85.25904051490234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
778.307005976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H50N4O8S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-3,4-dihydroxy-N,N'-bis[(1R)-2-methyl-1-(methylcarbamoyl)propyl]-2,5-bis({[4-(thiophen-3-yl)phenyl]methoxy})hexanediamide

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.036483451333333

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MASS>
778.977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.138488294258613

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61277479805125

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7183452498686327

> <JCHEM_POLAR_SURFACE_AREA>
175.32000000000002

> <JCHEM_REFRACTIVITY>
207.3738000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea409

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea409

$$$$


definition_checksum: 2e037fb764fbae2cd6929292a768ee4c
format: sdf
definition:
  Mrv0541 02231217452D          

 12 12  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 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  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04548

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h2-4,6-8,11H,1H2,(H,9,10)/t2-,3-,4+,6+/m0/s1

> <INCHI_KEY>
InChIKey=OGDYCNQXUUBOMI-RFPGKLGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.629786929469313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
178.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-4,5,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-1.9219699989999999

> <ALOGPS_LOGS>
0.42

> <JCHEM_MASS>
178.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.337354135635742

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3730442665959717

> <JCHEM_PKA_STRONGEST_BASIC>
-3.262063827858957

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
34.6937

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-deoxy-D-glucuronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04548

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Deoxy-D-Glucuronic Acid

$$$$


name: IOC
definition_checksum: 4951afa6f75476fb238b4730338dbfde
format: sdf
definition:
IOC
  Mrv0541 02231217452D          

 23 24  0  0  0  0            999 V2000
    0.5928   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928   -2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -2.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362   -2.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -1.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -3.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    3.8569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    1.3819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    3.0319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04549

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

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

> <INCHI_KEY>
InChIKey=AANTYZRUJFNZFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.055359461699204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
344.044247533

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11F3N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.806171872

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
344.309

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.322384390302776

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949512757675208

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3403132950061472

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.45280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04549

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide

$$$$


definition_checksum: 1b80a39b8752ee5d981e07f6bde8fb21
format: sdf
definition:
  Mrv0541 02231217452D          

 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 Os  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>
DB04550

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

> <INCHI_IDENTIFIER>
InChI=1S/2C10H8N2.C3H3N2.Os/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=IETGIFYQNXVTPU-BZKIHGKGSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28285111561959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
571.128598685

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C23H19N6Os

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
2.6408999999999994

> <JCHEM_MASS>
569.67

> <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>
0

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04550

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 817a47b1d9e769c25f83011d9c8ffc3a
format: sdf
definition:
  Mrv0541 02231217452D          

 20 20  0  0  1  0            999 V2000
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -2.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -2.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -1.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04551

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=RNBGYGVWRKECFJ-JGWLITMVSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.576531902251084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
339.996048936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O12P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.0051313806666666

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
340.1157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4935700215596834

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8894221949103738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686727898823656

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
58.10660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04551

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fructose-1,6-Diphosphate

$$$$


definition_checksum: 04817f7c6812b1560f746b2dde65da13
format: sdf
definition:
  Mrv0541 02231217452D          

  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 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
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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>
DB04553

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)

> <INCHI_KEY>
InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.19944558001248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
102.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxobutanoic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.7664098003333332

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MASS>
102.0886

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1869864284881544

> <JCHEM_PKA_STRONGEST_BASIC>
-9.650960797412663

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
22.616600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Oxobutanoic Acid

$$$$


definition_checksum: 187e4b8a476c09a3861b4b16139633cc
format: sdf
definition:
  Mrv0541 02231217452D          

 28 30  0  0  1  0            999 V2000
   -0.1663    8.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    8.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    7.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    7.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    5.7617    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    6.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    5.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    4.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2300    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5739    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6271    4.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  1  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04554

> <SMILES>
NC1=NC=NC2=C1N=C(Br)N2[C@@H]1O[C@@H](CO[P@](O)(=O)OP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14BrN5O10P2/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=KVVVTFSHHQCHNZ-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
37.460786292691395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
504.939927364

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14BrN5O10P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.714797552839395

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
506.097

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1341364845473603

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7692219937815317

> <JCHEM_PKA_STRONGEST_BASIC>
4.070236939563887

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999997

> <JCHEM_REFRACTIVITY>
92.56620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04554

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Bromoadenosine-5'-Diphosphate

$$$$


definition_checksum: 2a5977fb207123fc2ea441f747a3afc6
format: sdf
definition:
  Mrv0541 02231217452D          

 25 26  0  0  1  0            999 V2000
   -3.1329    8.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    7.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768    7.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    6.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    6.7389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    6.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    5.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9837    5.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    4.4120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1830    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    3.9995    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.8335    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    3.9995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    4.0764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8226    3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    4.6895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0236    4.6033    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
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04555

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=ZWIADYZPOWUWEW-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.596839109038548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
403.018181361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N3O11P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.6281191525134506

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
403.1764

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.192246684339578

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.773876117451087

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5218997122237606

> <JCHEM_POLAR_SURFACE_AREA>
221.67

> <JCHEM_REFRACTIVITY>
76.2906

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-Diphosphate

$$$$


name: SAF
definition_checksum: 0397ab16a92bac6bd320f06721c84315
format: sdf
definition:
SAF
  Mrv0541 02231217452D          

 13 13  0  0  0  0            999 V2000
    0.5446   -0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -1.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    0.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8844    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    1.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04556

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1

> <INCHI_KEY>
InChIKey=GQZXRLWUYONVCP-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.83512311942342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-1-(dimethylamino)ethyl]phenol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.6894848424675502

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.517926826052665

> <JCHEM_PKA_STRONGEST_BASIC>
8.604983031557412

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
51.0004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S)-1-(dimethylamino)ethyl]phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(1s)-1-(Dimethylamino)Ethyl]Phenol

$$$$


definition_checksum: 75d433fef822d5959e5ae551af22e3e9
format: sdf
definition:
  Mrv0541 02231217452D          

 22 21  0  0  0  0            999 V2000
   -8.0506    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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  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
 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
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04557

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+

> <INCHI_KEY>
InChIKey=YZXBAPSDXZZRGB-CGRWFSSPSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.366846985434506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
6.80

> <JCHEM_LOGP>
6.587170811

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MASS>
304.4669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
99.954

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arachidonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04557

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Arachidonic Acid

$$$$


definition_checksum: 0e68cd2efe08050c832b0d2b8b14437b
format: sdf
definition:
  Mrv0541 02231217452D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 Hg  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
  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>
DB04558

> <SMILES>
[Hg]C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;

> <INCHI_KEY>
InChIKey=DCNLOVYDMCVNRZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.76480188891059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
279.009750764

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5Hg

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmercury

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.9022000000000001

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MASS>
277.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.4743

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylmercury

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04558

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylmercury

$$$$


name: PH3
definition_checksum: fb00f2c3c7e7146355569655d5d76b31
format: sdf
definition:
PH3
  Mrv0541 02231217462D          

 12 12  0  0  0  0            999 V2000
   -2.0632   -1.6753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -0.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04559

> <SMILES>
ONC(=N)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)

> <INCHI_KEY>
InChIKey=JYBXKTLYOMPMQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.611961134647636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
185.0355896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8ClN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-1-hydroxyguanidine

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.6129351119999997

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
185.611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.813526072370014

> <JCHEM_PKA_STRONGEST_BASIC>
8.299184054001167

> <JCHEM_POLAR_SURFACE_AREA>
68.14

> <JCHEM_REFRACTIVITY>
69.25399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)-1-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04559

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(Chlorophenyl)-N'-Hydroxyguanidine

$$$$


name: DSB
definition_checksum: e675b0d13e9a2ab7fba0d52016f509af
format: sdf
definition:
DSB
  Mrv0541 02231217462D          

 16 15  0  0  0  0            999 V2000
   -3.0605    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    1.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    0.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    1.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  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 16  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04560

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=DUAWJQCMZICMIK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.296378511652424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
230.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dioxodecanedioic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.08950642800000014

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
230.2146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.568672259905845

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9666122685798446

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0634881132532525

> <JCHEM_POLAR_SURFACE_AREA>
108.73999999999998

> <JCHEM_REFRACTIVITY>
52.42580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dioxosebacic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04560

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,7-Dioxosebacic Acid

$$$$


definition_checksum: a69904f349284fa38d69fe6e9642acf6
format: sdf
definition:
  Mrv0541 02231217462D          

 21 21  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  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
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 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   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  1  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  0  0  0  0
  9 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04561

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7+,8+,9-,10-/m1/s1

> <INCHI_KEY>
InChIKey=QITAGYVZDNZULE-JPZACNAASA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.00572520585094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
329.087567755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20NO9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,4R,5S,6R)-5-acetamido-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]phosphonic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-4.569083901492632

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MASS>
329.2409

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.856349317396622

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3026767167868307

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38830817674814455

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
66.8205

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5S,6R)-5-acetamido-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxan-2-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04561

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Acetamido-2,4-Didexoy-D-Glycero-Beta-D-Galacto-Octopyranosylphosphonic Acid

$$$$


definition_checksum: e8a67e1eae4aa0b45164f0ee45ea70c3
format: sdf
definition:
  Mrv0541 02231217462D          

 12 11  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04562

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
InChIKey=KQTIIICEAUMSDG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.792626594998712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
176.032087988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.7311697890000002

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
176.1241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.856543738559703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.594567578813867

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
34.377900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricarballylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04562

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tricarballylic Acid

$$$$


definition_checksum: 89a4d8b3ca6315c591757e932ec927e4
format: sdf
definition:
  Mrv0541 02231217462D          

 24 26  0  0  0  0            999 V2000
    4.7812    1.9354    0.0000 N   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
    4.0668    3.1729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 O   0  5  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  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
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  3   3   1  18  -1  24  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04563

> <SMILES>
NC(=[NH2+])c1ccc2nc(cc2c1)C1=CC(CC([O-])=O)=CC(Br)=C1[O-]

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70909919957546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
385.006203912

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C17H12BrN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-{5-[amino(iminiumyl)methyl]indol-2-yl}-5-bromo-4-oxidophenyl)acetate

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.190550331701147

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
386.199

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.324915656669773

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1816760449447017

> <JCHEM_PKA_STRONGEST_BASIC>
11.153881101052754

> <JCHEM_POLAR_SURFACE_AREA>
127.69

> <JCHEM_REFRACTIVITY>
125.17169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-{5-[amino(iminio)methyl]indol-2-yl}-5-bromo-4-oxidophenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04563

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_9678

$$$$


definition_checksum: 0aaa5f89b7d2a49cf49586b1f332ca8b
format: sdf
definition:
  Mrv0541 02231217462D          

 12 12  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  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  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  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  2  0  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  1  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04564

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1

> <INCHI_KEY>
InChIKey=PHOQVHQSTUBQQK-SQOUGZDYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.629439997887566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
178.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.745273186

> <ALOGPS_LOGS>
0.52

> <JCHEM_MASS>
178.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.052238160862654

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.618472493037629

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98908460439549

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
34.7788

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gluconolactone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04564

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gluconolactone

$$$$


definition_checksum: 61196b31017156cb5c633e172f71e95f
format: sdf
definition:
  Mrv0541 02231217462D          

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

> <DATABASE_ID>
DB04565

> <SMILES>
CC(=O)NC1=CC=C(C=C1NC(=O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)

> <INCHI_KEY>
InChIKey=CRHJDPGLFDNPOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.30058856475651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
252.074621504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-acetamido-3-(2-hydroxyacetamido)benzoic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.7109985873333335

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
252.2234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.98593196085976

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.022981285976866

> <JCHEM_PKA_STRONGEST_BASIC>
-3.437417444181369

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
64.7424

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamido-3-(2-hydroxyacetamido)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04565

> <DRUG_GROUPS>
experimental

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

$$$$


