# compounds

name: ESP
definition_checksum: eea21790e5d5ab4edfe2ec87d6bfd4c3
format: sdf
definition:
ESP
  Mrv0541 02231217142D          

 12 13  0  0  0  0            999 V2000
   -1.5451   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576    0.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -1.0823    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2352   -1.0352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -1.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.4572    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>
DB03876

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)/p+1

> <INCHI_KEY>
InChIKey=GZEJMYFXZMUAEC-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.23930252118076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
178.043892961

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C8H8N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino(thieno[2,3-b]pyridin-2-yl)methylidene]azanium

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
1.0519681346666665

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
178.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.478384419705653

> <JCHEM_POLAR_SURFACE_AREA>
64.5

> <JCHEM_REFRACTIVITY>
59.4504

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino(thieno[2,3-b]pyridin-2-yl)methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03876

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thieno[2,3-B]Pyridine-2-Carboxamidine

$$$$


definition_checksum: 95d4691e52430791b04212718541f368
format: sdf
definition:
  Mrv0541 02231217142D          

 22 23  0  0  1  0            999 V2000
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  2  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
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  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
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03877

> <SMILES>
CCN[C@@H]1CN(CCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=XACIEZJJSXJZMD-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08114458391718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
369.048682803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N3O5S3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.7343978198033876

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
369.481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.194000365813404

> <JCHEM_PKA_STRONGEST_BASIC>
6.777105697695514

> <JCHEM_POLAR_SURFACE_AREA>
118.79999999999998

> <JCHEM_REFRACTIVITY>
82.33409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03877

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL4623

$$$$


name: PRC
definition_checksum: 67a85b52475a7132cb5ca2c99d94f459
format: sdf
definition:
PRC
  Mrv0541 02231217152D          

 29 32  0  0  0  0            999 V2000
    2.4196    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    2.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    0.3467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -2.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -2.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -4.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -5.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -4.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03878

> <SMILES>
CC1=CC=C(NC(=O)C2=CC=CN=C2)C=C1NC1=NC=CC(=N1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)

> <INCHI_KEY>
InChIKey=YWQVBESSYLICRX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65797516250932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
382.154209228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.371484282

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
382.4179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.393036805696031

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.008085060852908

> <JCHEM_PKA_STRONGEST_BASIC>
4.337246624744224

> <JCHEM_POLAR_SURFACE_AREA>
92.69

> <JCHEM_REFRACTIVITY>
112.17959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03878

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide

$$$$


definition_checksum: 6b01287e8a8bd85c5e08951b367ffd62
format: sdf
definition:
  Mrv0541 02231217152D          

 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
  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>
DB03879

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

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

> <INCHI_KEY>
InChIKey=OHWCAVRRXKJCRB-ZYNSJIGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.356769368662256

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.2425027476666664

> <ALOGPS_LOGS>
0.66

> <JCHEM_MASS>
178.1831

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27285412036063

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.225222350091551

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182097726836

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
39.1309

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-L-methyl-fucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03879

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-L-Methyl-Fucose

$$$$


name: BAT
definition_checksum: eb5ef2359e3975523fe093e7dfd7b511
format: sdf
definition:
BAT
  Mrv0541 02231217152D          

 35 36  0  0  0  0            999 V2000
   -1.2822   -0.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0841   -1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8859    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    0.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6901   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -0.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   -2.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -0.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -0.8505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    0.1541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    0.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  8  1  0  0  0  0
  1 33  1  6  0  0  0
  2 24  1  0  0  0  0
  2 27  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  6  0  0  0
  8 34  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 25  1  0  0  0  0
 13 29  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  6  0  0  0
 14 35  1  6  0  0  0
 15 26  1  0  0  0  0
 15 30  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03880

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)[C@]([H])(CSC1=CC=CS1)C(=O)NO)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=XFILPEOLDIKJHX-QYZOEREBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.78660343598558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
477.175597875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.271991323666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MASS>
477.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.587941919434513

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.856090760212

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5739416364539215

> <JCHEM_POLAR_SURFACE_AREA>
107.53

> <JCHEM_REFRACTIVITY>
127.30389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03880

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Batimastat

$$$$


definition_checksum: 0ae0a47154fe729b7fee060c724c4291
format: sdf
definition:
  Mrv0541 02231217152D          

 20 22  0  0  1  0            999 V2000
   -1.1495   -5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.5353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  6 11  1  1  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  4  0  0  0  0
 14 20  4  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03881

> <SMILES>
CSC[C@@H]1[NH2+][C@H]([C@H](O)[C@H]1O)c1cnc2c1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8-,10-,11-/m0/s1

> <INCHI_KEY>
InChIKey=SFMVQWXGRIIFDH-SEZOGAINSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.167746832547113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
296.094311088

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C12H16N4O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-{4-oxopyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-1-ium

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.2815904878588182

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
296.345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.119203197014478

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.856999673184282

> <JCHEM_PKA_STRONGEST_BASIC>
8.555085126699128

> <JCHEM_POLAR_SURFACE_AREA>
115.71

> <JCHEM_REFRACTIVITY>
83.7598

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
MT-immucillin-H

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03881

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MT-Immucillin-H

$$$$


name: AOM
definition_checksum: 48256ed8577b8590c50ae7bc49f94f92
format: sdf
definition:
AOM
  Mrv0541 02231217152D          

 27 30  0  0  0  0            999 V2000
   -1.5038    0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -0.0264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1205    0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.4092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1841   -0.3667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8354   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    0.3824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8243    1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962   -0.3168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0644   -0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -0.8023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7204   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.5119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1598    0.1188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4083   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    1.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    0.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   -0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  1  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  1  0  0  0
  9 23  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  1  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03882

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBMYJHIOYJEBSB-YSZCXEEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.52269188614459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
292.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H32O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.2037568309999997

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
292.4562

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705356554483

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7580100340749988

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.63119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-androstane-3β,17β-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03882

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Alpha-Androstane-3-Beta,17beta-Diol

$$$$


definition_checksum: 4689812da5095022ea0a10b9851a49a2
format: sdf
definition:
  Mrv0541 02231217152D          

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

> <DATABASE_ID>
DB03883

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=PTYCEIBBGGLADD-NYNCVSEMSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53528753556331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
386.107378194

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N4O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2,4,7-trioxo-8-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,7,8-hexahydropteridin-6-yl}propanoic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-4.035367579666667

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
386.3141

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.15469847625012

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7276660511088036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974178810426092

> <JCHEM_POLAR_SURFACE_AREA>
209.08999999999997

> <JCHEM_REFRACTIVITY>
94.3248

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxyethyllumazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03883

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxyethyllumazine

$$$$


name: PPY
definition_checksum: e7a7a8966282ec5efdb1f490eff0a7a9
format: sdf
definition:
PPY
  Mrv0541 02231217152D          

 12 12  0  0  0  0            999 V2000
    1.2809    1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    2.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    1.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  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
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03884

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

> <INCHI_KEY>
InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.750874725076516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
164.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.9002137729999997

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
164.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.097510920786018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.332859227478436

> <JCHEM_PKA_STRONGEST_BASIC>
-9.757724229361303

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
42.711600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylpyruvic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03884

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Phenylpyruvic Acid

$$$$


definition_checksum: 005f5e4d34035daa8b12f01f7337e999
format: sdf
definition:
  Mrv0541 02231217152D          

 31 32  0  0  1  0            999 V2000
    3.3362    5.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    5.3171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9860    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    6.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    5.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    7.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    7.3439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4444    8.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    8.2793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    9.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    9.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    9.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149   10.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    9.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    8.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    8.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    7.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    7.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    7.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    8.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    6.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    5.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    5.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    4.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    4.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    3.9139    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
  5  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
 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  2 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>
DB03885

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CSCC1=CC=CC2=C1C=CC=C2)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17+/m0/s1

> <INCHI_KEY>
InChIKey=IHZCIRSQSFPOLH-DLBZAZTESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.07086063750802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
447.146406237

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-[(naphthalen-1-ylmethyl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.8774892068693843

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
447.505

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.766052267383838

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8087629128852312

> <JCHEM_PKA_STRONGEST_BASIC>
9.31172583744081

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
114.87789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-[(naphthalen-1-ylmethyl)sulfanyl]ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03885

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Menaphthyl Glutathione Conjugate

$$$$


definition_checksum: 12761e4356a56f1924fc765a7c7986cd
format: sdf
definition:
  Mrv0541 02231217152D          

 17 18  0  0  1  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03886

> <SMILES>
C[C@@H](O)[C@@H](O)C1=CN=C2N=C(N)NC(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1

> <INCHI_KEY>
InChIKey=LHQIJBMDNUYRAM-AWFVSMACSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
22.413339566518296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
237.086189243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3,4-dihydropteridin-4-one

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.7054239406666662

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
237.2153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.632745522680704

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.986441785642231

> <JCHEM_PKA_STRONGEST_BASIC>
1.0470399259454741

> <JCHEM_POLAR_SURFACE_AREA>
133.72000000000003

> <JCHEM_REFRACTIVITY>
58.56649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biopterin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03886

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biopterin

$$$$


definition_checksum: 71378a21d940ecd41536fb7fda710f25
format: sdf
definition:
  Mrv0541 02231217152D          

 23 25  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    4.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    4.7348    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    5.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    4.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7798    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8348    2.5320    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
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03887

> <SMILES>
NC1=NC=NC2=C1N(C=N2)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=NVOIXARBSSLBAS-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.375102796344805

> <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>
{[(2S,3R,4R,5R)-5-(6-amino-7H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-5.272042194618703

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
347.2212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.206882500097262

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8888170561673379

> <JCHEM_PKA_STRONGEST_BASIC>
6.291689656065597

> <JCHEM_POLAR_SURFACE_AREA>
186.07

> <JCHEM_REFRACTIVITY>
75.6887

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Adenosine Monophosphate

$$$$


definition_checksum: 1e5d988f417c3e93766c6a5dc4a4277e
format: sdf
definition:
  Mrv0541 02231217152D          

 29 31  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004   -4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073   -5.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -5.8684    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -4.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -3.6861    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03888

> <SMILES>
CN(CCCCCCOC1=CC=C2C(=C1)N(C)N=C2C1=CC=C(Br)C=C1)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3

> <INCHI_KEY>
InChIKey=FNZKIJOTNKEJBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.90973011790665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
455.157225244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H30BrN3O

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.280494886999999

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MASS>
456.419

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.417815841020582

> <JCHEM_POLAR_SURFACE_AREA>
30.29

> <JCHEM_REFRACTIVITY>
136.0331

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03888

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allyl-{6-[3-(4-Bromo-Phenyl)-1-Methyl-1h-Indazol-6-Yl]Oxy}Hexyl)-N-Methylamine

$$$$


definition_checksum: c4349dfb257c12f9b8703f6805da5ef7
format: sdf
definition:
  Mrv0541 02231217152D          

 31 31  0  0  1  0            999 V2000
   -0.9506   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -2.1079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3009   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -0.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -0.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7313    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414    0.8543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114    1.6339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2713    2.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    1.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617    1.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8916    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7017    2.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9718    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317    4.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7017    4.9080    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515    3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -0.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -1.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414   -3.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -3.5111    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
  5  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
 11 12  1  1  0  0  0
 11 13  1  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
 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
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  2 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>
DB03889

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CS[C@H](O)N(O)C1=CC=C(Br)C=C1)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12+,17-/m0/s1

> <INCHI_KEY>
InChIKey=OGZMPQOWGQBWAV-JKDFXYPNSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.979190233746955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
522.041997069

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23BrN4O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-2-{[(S)-[(4-bromophenyl)(hydroxy)amino](hydroxy)methyl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-2.020497752483551

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
523.356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.429180400996017

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7704942569826732

> <JCHEM_PKA_STRONGEST_BASIC>
9.308504998113843

> <JCHEM_POLAR_SURFACE_AREA>
202.51999999999998

> <JCHEM_REFRACTIVITY>
122.91749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-2-{[(S)-[(4-bromophenyl)(hydroxy)amino](hydroxy)methyl]sulfanyl}-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03889

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(N-Hydroxy-N-Bromophenylcarbamoyl)Glutathione

$$$$


name: 616
definition_checksum: 3c9905aac13122fc086fc4281253ef3f
format: sdf
definition:
616
  Mrv0541 02231217152D          

 30 31  0  0  0  0            999 V2000
    0.6548    2.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    1.0054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0838    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0367   -0.3045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8214   -0.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -0.6016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0475   -1.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568   -1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -0.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    0.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805   -0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -0.6438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    1.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  7  3  1  1  0  0  0
  3 28  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  6  0  0  0
  8  9  1  6  0  0  0
  8 14  1  0  0  0  0
  8 30  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03890

> <SMILES>
O=C[C@@]([H])(C(C)C)[C@]1([H])N(CC[C@@]1([H])NS(=O)(=O)C)C(=O)\C=C\CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1

> <INCHI_KEY>
InChIKey=BSBJWRKWANAVRQ-POTLKAILSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.62276201267612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
399.219177249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H33N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S,3R)-2-[(2S)-3-methyl-1-oxobutan-2-yl]-1-[(2E)-4-(piperidin-1-yl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.1941576883333333

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
399.548

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.42419039478619

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.358087117953506

> <JCHEM_PKA_STRONGEST_BASIC>
7.781583944048731

> <JCHEM_POLAR_SURFACE_AREA>
86.79

> <JCHEM_REFRACTIVITY>
107.03809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-2-[(2S)-3-methyl-1-oxobutan-2-yl]-1-[(2E)-4-(piperidin-1-yl)but-2-enoyl]pyrrolidin-3-yl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03890

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(1-Formyl-2-Methyl-Propyl)-1-(4-Piperidin-1-Yl-but-2-Enoyl)-Pyrrolidin-3-Yl]-Methanesulfonamide

$$$$


definition_checksum: 2a1d5cd1554d59b57f7b890ff0ee3f7d
format: sdf
definition:
  Mrv0541 02231217152D          

 42 43  0  0  1  0            999 V2000
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 N   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
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    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  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  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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  1  0  0  0  0
 27 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03891

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m1/s1

> <INCHI_KEY>
InChIKey=HGDUWJVGIGLVOH-DNQXCXABSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
61.988107658276604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
584.295847664

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H40N6O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[(1R)-1-[({[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanehydrazido]carbonyl}amino)carbamoyl]-3-methylbutyl]carbamate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
3.5799782256666663

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MASS>
584.6639

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.280348633497319

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.264310263663003

> <JCHEM_POLAR_SURFACE_AREA>
175.98999999999998

> <JCHEM_REFRACTIVITY>
153.28879999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1R)-1-[({[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanehydrazido]carbonyl}amino)carbamoyl]-3-methylbutyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03891

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,5-Bis(N-Benzyloxycarbonyl-L-Leucinyl)Carbohydrazide

$$$$


definition_checksum: e4bfe4361c70c1c9b87a2a7e01ab1722
format: sdf
definition:
  Mrv0541 02231217152D          

 15 14  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    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
  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
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03892

> <SMILES>
N[C@@H](CCCN\C(N)=[NH+]\CC=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1

> <INCHI_KEY>
InChIKey=ZPQWZDPOLXVMOU-ZETCQYMHSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.58145912424147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
215.150800872

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H19N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-[amino({[(4S)-4-amino-4-carboxybutyl]amino})methylidene](prop-2-en-1-yl)azanium

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-2.224348179689207

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MASS>
215.2728

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3417143612732425

> <JCHEM_PKA_STRONGEST_BASIC>
12.01307937404433

> <JCHEM_POLAR_SURFACE_AREA>
115.34

> <JCHEM_REFRACTIVITY>
68.7825

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-N-allyl-arginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03892

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-N-Allyl-Arginine

$$$$


definition_checksum: f3ac361594dd0805a5de3fac68bd411a
format: sdf
definition:
  Mrv0541 02231217152D          

 44 48  0  0  1  0            999 V2000
  -12.6566    0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8361    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5006   -0.3814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3637    1.5103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1887    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    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
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 31  1  1  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
 31 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
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  CHG  2   8   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03893

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1

> <INCHI_KEY>
InChIKey=UQYPZLRUJKCREN-XCSFTKGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.71241875837612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
679.086277699

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N7O13P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamothioyl-1$l^{5}-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-9.571546915514329

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
679.491

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.671024354002951

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574242989267464

> <JCHEM_PKA_STRONGEST_BASIC>
4.996683615173058

> <JCHEM_POLAR_SURFACE_AREA>
304.02

> <JCHEM_REFRACTIVITY>
148.86610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamothioyl-1$l^{5}-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03893

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thionicotinamide-Adenine-Dinucleotide

$$$$


name: RSA
definition_checksum: f97bafd6c94c5f749e981c7daad3587d
format: sdf
definition:
RSA
  Mrv0541 02231217152D          

 14 15  0  0  0  0            999 V2000
   -1.7057    2.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6188   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03894

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1

> <INCHI_KEY>
InChIKey=RUOKEQAAGRXIBM-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.135574696152432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
171.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13N

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.3039019329999997

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
171.2383

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.687241073617072

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.46700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03894

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Propargyl-1(S)-Aminoindan

$$$$


definition_checksum: 614332138b05296f325cd1adb4fab4b7
format: sdf
definition:
  Mrv0541 02231217152D          

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

> <DATABASE_ID>
DB03895

> <SMILES>
CN(C)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1

> <INCHI_KEY>
InChIKey=VFCNQNZNPKRXIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49805272680564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
329.20177381

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C23H25N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(dimethylamino)phenyl](phenyl)methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
1.2874672701949212

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
329.458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
4.516764761036301

> <JCHEM_POLAR_SURFACE_AREA>
6.25

> <JCHEM_REFRACTIVITY>
131.5753

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malachite green

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03895

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Malachite Green

$$$$


definition_checksum: 91a42a03f3eaec1a413325bb283cf4ac
format: sdf
definition:
  Mrv0541 02231217152D          

 13 12  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 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   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
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03896

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

> <INCHI_IDENTIFIER>
InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)

> <INCHI_KEY>
InChIKey=UNXRWKVEANCORM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
14.666679094598368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
257.909555916

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
H5O10P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid

> <JCHEM_LOGP>
-1.8637007806666663

> <JCHEM_MASS>
257.955

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.430160127721359

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8897367049259062

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
36.3977

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(phosphonooxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03896

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triphospate

$$$$


name: HPP
definition_checksum: 660e46e2c1ae38f2746f70fa34c35130
format: sdf
definition:
HPP
  Mrv0541 02231217152D          

 12 12  0  0  0  0            999 V2000
    0.0203   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    2.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    1.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03897

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

> <INCHI_KEY>
InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.971746796751624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
166.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.7519974486666663

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
166.1739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.50593673911279

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.214213970870649

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958297991799353

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.947500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phloretic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03897

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxyphenyl Propionic Acid

$$$$


definition_checksum: f506b00f3d3e3c1b23b146130cca6e80
format: sdf
definition:
  Mrv0541 02231217152D          

 13 13  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 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
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03898

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=FLZDFFKRJPLFGS-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.357932547832576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
201.019270834

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8ClNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-1.1736016378864087

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
201.607

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.821496404585832

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2771904165821781

> <JCHEM_PKA_STRONGEST_BASIC>
8.851703674000005

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.147000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-amino(3-chloro-4-hydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03898

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Chloro-4-Hydroxyphenylglycine

$$$$


name: PU4
definition_checksum: baefac071573a9a7d6679e43e5829488
format: sdf
definition:
PU4
  Mrv0541 02231217152D          

 23 25  0  0  0  0            999 V2000
    1.3877    3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    0.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    0.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -1.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -0.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664   -2.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -3.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  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  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03899

> <SMILES>
CCCCN1C(CC2=CC=C(OC)C=C2)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)

> <INCHI_KEY>
InChIKey=NVYATAJRTRFKSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56101161080444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
311.174610319

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(4-methoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.816295635

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
311.3815

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.595956389096475

> <JCHEM_PKA_STRONGEST_BASIC>
5.065683593031487

> <JCHEM_POLAR_SURFACE_AREA>
78.85000000000001

> <JCHEM_REFRACTIVITY>
90.99540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03899

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine

$$$$


definition_checksum: f72746cf2c3191127569401f330f6d62
format: sdf
definition:
  Mrv0541 02231217162D          

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

> <DATABASE_ID>
DB03900

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

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

> <INCHI_KEY>
InChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.938792591666179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
74.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropan-2-ol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.5353825790000001

> <ALOGPS_LOGS>
0.32

> <JCHEM_MASS>
74.1216

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.086988764524413

> <JCHEM_PKA_STRONGEST_BASIC>
-1.448551114397021

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.0669

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-propanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03900

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methyl-2-Propanol

$$$$


definition_checksum: 7e2206ebd2ccf6530ce64a75ed5a0958
format: sdf
definition:
  Mrv0541 02231217162D          

  8  8  0  0  1  0            999 V2000
    1.1296   -1.5764    0.0000 O   0  0  0  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
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03901

> <SMILES>
O=C[C@H]1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=XBGYMVTXOUKXLG-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.70577888820065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
113.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-oxopyrrolidine-2-carbaldehyde

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.0482859546666667

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MASS>
113.1146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.767300367501178

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7464222553973

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6347321671958435

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
27.1624

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-oxopyrrolidine-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03901

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Oxo-Pyrrolidine-2-Carbaldehyde

$$$$


definition_checksum: 328249fe506e0376a76225c01c4f4da7
format: sdf
definition:
  Mrv0541 02231217162D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03902

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

> <INCHI_KEY>
InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
6.229225106776085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
89.995308552

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxalic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.2637515693333333

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MASS>
90.0349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.110222978861222

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3639908147001307

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
14.4386

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxalic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03902

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxalic Acid

$$$$


definition_checksum: 652221c792fd25072583248562f08bda
format: sdf
definition:
  Mrv0541 02231217162D          

 36 40  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244    2.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03903

> <SMILES>
CN(C)C1=CCC2=C(C3=CC=C(C=C3OC2=C1)N(C)C)C1=CC=C(C=C1C(O)=O)N1C(=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)

> <INCHI_KEY>
InChIKey=KGFLZYXDJDOIEE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.50273785516451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
483.179420925

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H25N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
-0.09798378948462375

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
483.5152

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7211201310026714

> <JCHEM_PKA_STRONGEST_BASIC>
7.420547931502934

> <JCHEM_POLAR_SURFACE_AREA>
90.38999999999999

> <JCHEM_REFRACTIVITY>
150.85230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Tmr

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03903

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tmr

$$$$


definition_checksum: ab44306a5ff750c568bff251f1d43dd9
format: sdf
definition:
  Mrv0541 02231217162D          

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

> <DATABASE_ID>
DB03904

> <SMILES>
NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)

> <INCHI_KEY>
InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.10288140907885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
60.03236276

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH4N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
urea

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-1.3638338616666665

> <ALOGPS_LOGS>
0.84

> <JCHEM_MASS>
60.0553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.731965106806726

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3686972237578967

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
13.1426

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03904

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Urea

> <BRANDS>
Pranactin-Citric; PYtest

$$$$


definition_checksum: ae37b37ecd7a46fa3f9a2280e1c933e5
format: sdf
definition:
  Mrv0541 02231217162D          

 55 57  0  0  1  0            999 V2000
    0.7642    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.3160    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3792   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    0.3160    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6331   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641    0.7285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1177    0.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.0060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2573    1.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5928    2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    1.5490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8372    2.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    1.8461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976    2.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4902    0.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0423    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7959    1.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7097    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9027    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6478   -0.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0068   -1.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2617   -0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0687   -0.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0662    1.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    1.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    1.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    1.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9254    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6398    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0688    1.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543   -0.0965    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  1  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
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03905

> <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)NCCNC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H41N8O19P3/c1-25(2,20(39)23(40)29-6-5-15(35)28-8-7-27-14(34)3-4-16(36)37)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(38)24(50-13)33-12-32-17-21(26)30-11-31-22(17)33/h11-13,18-20,24,38-39H,3-10H2,1-2H3,(H,27,34)(H,28,35)(H,29,40)(H,36,37)(H,44,45)(H,46,47)(H2,26,30,31)(H2,41,42,43)/t13-,18+,19-,20-,24+/m0/s1

> <INCHI_KEY>
InChIKey=WZEXTLJNSXEEHK-LJEXEIFSSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
75.53990152637473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
850.170080706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H41N8O19P3

> <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)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-8.376992617117125

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
850.5565

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.831141819110778

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8250044771284002

> <JCHEM_PKA_STRONGEST_BASIC>
4.994705196787337

> <JCHEM_POLAR_SURFACE_AREA>
412.95999999999987

> <JCHEM_REFRACTIVITY>
178.5522000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e+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)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03905

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Succinamide-Coa

$$$$


definition_checksum: 92d729474ab5e0c3ba10b3a2e73e621d
format: sdf
definition:
  Mrv0541 02231217162D          

 49 57  0  0  0  0            999 V2000
    1.0008    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3499    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.8245    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596   -4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -5.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -4.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113   -1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
  3 36  1  0  0  0  0
 13 36  1  0  0  0  0
 35 37  2  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 45 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  2  0  0  0  0
 11 49  1  0  0  0  0
M  CHG  2  12   1  18   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03906

> <SMILES>
CC1=C(C=C)C2=CC3=[N+]4C(=CC5=C(C)C(CCC(O)=O)=C6N5[Fe]44N2C1=CC1=[N+]4C(C(CCC(O)=O)=C1C)=C6C1=CC=CC=C1)C(C=C)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30;/h7-13,18-20H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/b30-18-,31-19-,32-18-,33-20-,34-19-,35-20-,39-38-,40-38-;

> <INCHI_KEY>
InChIKey=RHCCVTLDOSIQDM-NULOGZTHSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
77.86693275773442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
692.208597793

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C40H36FeN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-7-phenyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
3.8714516170565085

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MASS>
692.583

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.130756697245103

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5268710902389206

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
194.90560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylheme

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03906

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phenylheme

$$$$


definition_checksum: fd2a9acc561fac18db5655ad85f5810b
format: sdf
definition:
  Mrv0541 02231217162D          

 34 37  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -5.1699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -5.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -6.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -6.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -7.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -7.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -7.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -7.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -6.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -6.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -5.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -8.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -8.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -9.3630    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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  RAD  1  28   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03907

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](\C=C\CNC(=O)C2=CC(=CC(O)=C2O)[N](O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N7O8/c20-16-12-17(23-6-22-16)25(7-24-12)19-15(30)14(29)11(34-19)2-1-3-21-18(31)9-4-8(26(32)33)5-10(27)13(9)28/h1-2,4-7,11,14-15,19,27-30H,3H2,(H,21,31)(H,32,33)(H2,20,22,23)/b2-1+/t11-,14-,15+,19+/m0/s1

> <INCHI_KEY>
InChIKey=QMADSMUMXWKIMS-PINBASSTSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
45.124145357496076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
474.137335651

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N7O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[(2E)-3-[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-en-1-yl]carbamoyl}-4,5-dihydroxyphenyl)(hydroxy)nitroso

> <ALOGPS_LOGP>
1.98

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
474.4042

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.00625160966354

> <JCHEM_PKA_STRONGEST_BASIC>
4.987944665833152

> <JCHEM_POLAR_SURFACE_AREA>
245.37999999999997

> <JCHEM_REFRACTIVITY>
116.68999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2E)-3-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-en-1-yl]carbamoyl}-4,5-dihydroxyphenyl(hydroxy)nitroso

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03907

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[5-(6-Amino-Purin-9-Yl)-3,4-Dihydroxy-Tetrahydro-Furan-2-Yl]-Allyl}-2,3-Dihydroxy-5-Nitro-Benzamide

$$$$


definition_checksum: 51dc1ced21834377b90d733db79787e1
format: sdf
definition:
  Mrv0541 02231217162D          

 46 47  0  0  1  0            999 V2000
    6.8343   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -0.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5870   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -1.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0279   -0.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -0.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7806    0.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    3.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    2.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -0.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6893   -1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -0.0446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3774    0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -0.3146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1817    0.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -1.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -1.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -2.2050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0257   -2.7450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1817   -3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -1.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -3.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161   -2.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634   -3.2851    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 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
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03908

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21-,22+,25-,26-,27-,28-,29+,30+/m1/s1

> <INCHI_KEY>
InChIKey=GLKONBHDVMFJNJ-SQEISUFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
69.70977340229236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
642.362864596

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H50N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2,5-bis(benzyloxy)-3,4-dihydroxy-N-[(1R,2R)-2-methyl-1-(methylcarbamoyl)butyl]-N'-[(1R,2S)-2-methyl-1-(methylcarbamoyl)butyl]hexanediamide

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.0702861513333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
642.7828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210672899656386

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.690398514069177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7183452505117307

> <JCHEM_POLAR_SURFACE_AREA>
175.32

> <JCHEM_REFRACTIVITY>
172.09180000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea322

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03908

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea322

$$$$


definition_checksum: c99ee06376c26b6fedb08cc99acf291c
format: sdf
definition:
  Mrv0541 02231217162D          

 31 33  0  0  1  0            999 V2000
   -3.2056    4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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  0  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  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    4.6985    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
  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
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03909

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1

> <INCHI_KEY>
InChIKey=UFZTZBNSLXELAL-WOIOKPISSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
39.5091805909822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
505.016480601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N5O12P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-6.8162522666162335

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
505.2082

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0116101077292816

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3773405187446466

> <JCHEM_PKA_STRONGEST_BASIC>
4.9975159376571865

> <JCHEM_POLAR_SURFACE_AREA>
269.9

> <JCHEM_REFRACTIVITY>
98.16800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03909

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-[Beta, Gamma-Methylene]Triphosphate

$$$$


name: 3BT
definition_checksum: 79fbcacc5f761da44247b16af69e5042
format: sdf
definition:
3BT
  Mrv0541 02231217162D          

 18 18  0  0  0  0            999 V2000
   -1.2639   -1.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -3.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -2.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -2.1144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    1.5984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087    1.5984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03910

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

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

> <INCHI_KEY>
InChIKey=YEUSLPIIQGZHQB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.846356439137725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
282.097287976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
2.67238789

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
282.428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.885681736938874

> <JCHEM_POLAR_SURFACE_AREA>
99.74000000000001

> <JCHEM_REFRACTIVITY>
102.7342

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanylmethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03910

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

$$$$


definition_checksum: 1b5588019fd6e75863511c129976b10c
format: sdf
definition:
  Mrv0541 02231217162D          

 10 10  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  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 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 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  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
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03911

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m0/s1

> <INCHI_KEY>
InChIKey=SRBFZHDQGSBBOR-CZBDKTQLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.286653981104173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
150.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.302204276

> <ALOGPS_LOGS>
0.91

> <JCHEM_MASS>
150.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.786263151759016

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.310624247742409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265718350182684

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.9609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-xylopyranose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03911

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Xylopyranose

$$$$


definition_checksum: ea48d770c52eec1c30420bc12b16d829
format: sdf
definition:
  Mrv0541 02231217162D          

 22 21  0  0  1  0            999 V2000
    9.6684    2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0106    3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3527    4.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2599    3.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868    3.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    2.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797    4.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7613    3.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8403    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4329    3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539    4.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836    3.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8553    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2777    3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1987    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284    3.4355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7001    3.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4508    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1224    4.0514    0.0000 S   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
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03912

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=JDMUPRLRUUMCTL-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.343342107584114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
358.096358302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H23N2O7PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.6568477619999993

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
358.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.817068654191102

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7938632272564767

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4571278450461933

> <JCHEM_POLAR_SURFACE_AREA>
145.19

> <JCHEM_REFRACTIVITY>
81.5778

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03912

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4'-Phosphopantetheine

$$$$


definition_checksum: 9b9fb80d0bb48fafe6453c49559cb72a
format: sdf
definition:
  Mrv0541 02231217162D          

 53 55  0  0  1  0            999 V2000
    7.8225    1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753    0.7335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1887    0.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493    0.6420    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.0834   -0.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    1.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.9165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2311    1.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    0.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6501   -0.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8051    1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319    0.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -1.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    3.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734    3.2034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128    2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    3.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    2.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6147    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6676   -0.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3013    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0408    0.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7274    0.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668    0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1534    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1005    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    0.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5794    1.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3188    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0054    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4314    1.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7976    0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5266    1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2132    2.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7871    2.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0936   -0.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8330   -0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4070   -0.8216    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
  4  3  1  6  0  0  0
  4  5  1  1  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 16 32  1  0  0  0  0
 25 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 36 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03913

> <SMILES>
C[C@@H](O[P@@](O)(=O)OC[C@H](O)[C@@H](O)[C@H](O)CN1C2=CC(O)=CC=C2C=C2C(=O)NC(=O)N=C12)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16+,17-,19-,20+,23+/m1/s1

> <INCHI_KEY>
InChIKey=GEHSZWRGPHDXJO-ALELSXGZSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
70.68124463464554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
773.179295885

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H36N5O18P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4R)-4-carboxy-4-[(2R)-2-{[hydroxy({[(2S,3S,4R)-2,3,4-trihydroxy-5-{8-hydroxy-2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxy})phosphoryl]oxy}propanamido]butanamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-3.7293095076666667

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
773.5926

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.1105513698565503

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7776984566496914

> <JCHEM_PKA_STRONGEST_BASIC>
-5.97814719264639

> <JCHEM_POLAR_SURFACE_AREA>
368.55

> <JCHEM_REFRACTIVITY>
170.88020000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4R)-4-carboxy-4-[(2R)-2-({hydroxy[(2S,3S,4R)-2,3,4-trihydroxy-5-{8-hydroxy-2,4-dioxo-3H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxyphosphoryl}oxy)propanamido]butanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03913

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coenzyme F420

$$$$


definition_checksum: ab23ebe6a5bc3ebd9fadefe5f905068b
format: sdf
definition:
  Mrv0541 02231217162D          

 24 26  0  0  1  0            999 V2000
   -3.4255   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -2.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5856   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -1.8464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0907   -1.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -1.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -3.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -2.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -4.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 10 18  4  0  0  0  0
 13 18  4  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03914

> <SMILES>
C[C@H](O)[C@@H](N)C1=N\C(=C/c2cnc3ccccc23)C(=O)N1CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,7-10,15,23H,6,18H2,1H3/b14-8-/t10-,15+/m0/s1

> <INCHI_KEY>
InChIKey=LSZBNIBVISMGSN-ZWUDRCEUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10515247720021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
325.13006543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-0.5901672639999996

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
325.3419

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.795296951747279

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.524187434434111

> <JCHEM_PKA_STRONGEST_BASIC>
7.364174358530871

> <JCHEM_POLAR_SURFACE_AREA>
108.88

> <JCHEM_REFRACTIVITY>
88.55819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4Z)-2-[(1S,2S)-1-amino-2-hydroxypropyl]-4-(indol-3-ylmethylidene)-5-oxoimidazol-1-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03914

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-(1-Amino-2-Hydroxy-Propyl)-4-(1h-Indol-3-Ylmethylene)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde

$$$$


definition_checksum: 191b71ebbb921257793f1bf7711c84be
format: sdf
definition:
  Mrv0541 02231217162D          

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

> <DATABASE_ID>
DB03915

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=SAUCHDKDCUROAO-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.47020466024506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
117.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-3.0602758377471853

> <ALOGPS_LOGS>
0.25

> <JCHEM_MASS>
117.1033

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.179862736987843

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8723113404422236

> <JCHEM_PKA_STRONGEST_BASIC>
7.249120732565084

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
25.5346

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03915

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-Ketobutyric Acid

$$$$


name: WAI
definition_checksum: 39fd08b019aa2658d8aa5e976054d0c4
format: sdf
definition:
WAI
  Mrv0541 02231217162D          

 30 33  0  0  0  0            999 V2000
   -1.4300   -0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    2.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    3.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    5.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    4.5638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -3.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -2.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -3.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -4.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -4.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03916

> <SMILES>
CC1=C(Cl)C=C(NC2=NC(=CC=N2)C2=CC(=NC=C2)N2CCN(CCN)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)

> <INCHI_KEY>
InChIKey=RHOOHUMOHVIXEF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70643178592898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
423.193821574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26ClN7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.853953738666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
423.942

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.290259650839491

> <JCHEM_PKA_STRONGEST_BASIC>
9.376888618554833

> <JCHEM_POLAR_SURFACE_AREA>
83.2

> <JCHEM_REFRACTIVITY>
122.34979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03916

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine

$$$$


definition_checksum: 75e0a2caf9c250a88022bdb74fa48a6d
format: sdf
definition:
  Mrv0541 02231217162D          

 24 24  0  0  0  0            999 V2000
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  7  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
 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03917

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+

> <INCHI_KEY>
InChIKey=WKYDOCGICAMTKE-NBIQJRODSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.36464740683894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
327.256214683

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H33NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
4.787909117666668

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
327.5035

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.31470693678227

> <JCHEM_PKA_STRONGEST_BASIC>
1.9010399940618234

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
109.25829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl retinamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03917

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Ethyl Retinamide

$$$$


definition_checksum: eb182497452a44fadc9eb849dc3d2029
format: sdf
definition:
  Mrv0541 02231217162D          

 17 18  0  0  1  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 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   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  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  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03918

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6+/m1/s1

> <INCHI_KEY>
InChIKey=FNKQXYHWGSIFBK-KODRXGBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.720956611846553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
241.117489371

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-3,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.3211264380000003

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
241.2471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.535021591887933

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.118296743982478

> <JCHEM_PKA_STRONGEST_BASIC>
4.61390038556909

> <JCHEM_POLAR_SURFACE_AREA>
132

> <JCHEM_REFRACTIVITY>
68.63340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03918

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6s-5,6,7,8-Tetrahydrobiopterin

$$$$


definition_checksum: c548a879319dd536460c43a1fdc1e9bf
format: sdf
definition:
  Mrv0541 02231217162D          

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

> <DATABASE_ID>
DB03919

> <SMILES>
CCNC(=O)OC

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

> <INCHI_KEY>
InChIKey=AEARPZNULDFPNQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.717608304324667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
103.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-ethylcarbamate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.16948682833333342

> <ALOGPS_LOGS>
0.43

> <JCHEM_MASS>
103.1198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.118430397874654

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
25.734800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03919

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl-Carbamic Acid Methyl Ester

$$$$


definition_checksum: a2914e81b828794142d3ff06af323541
format: sdf
definition:
  Mrv0541 02231217162D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 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>
DB03920

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-3(5-2)4(6)7/h5H,1H2,2H3,(H,6,7)

> <INCHI_KEY>
InChIKey=FLEYLGCAQDCGHN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.690491389165027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
101.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylamino)prop-2-enoic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.19031090600000009

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MASS>
101.1039

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.701096094130726

> <JCHEM_PKA_STRONGEST_BASIC>
2.359321510302728

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
25.690900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03920

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyl-Alpha-Beta-Dehydroalanine

$$$$


name: PY1
definition_checksum: 2a437b8bb88e908c163c9197ecec415f
format: sdf
definition:
PY1
  Mrv0541 02231217162D          

 21 24  0  0  0  0            999 V2000
    0.3783   -0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -0.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    1.8554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    1.8554    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  6  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  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03921

> <SMILES>
N1C=C(C(=N1)C1=NC=CC=C1)C1=C2C=CC=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)

> <INCHI_KEY>
InChIKey=IBCXZJCWDGCXQT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.69121308370676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
272.106196404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.283563411666667

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
272.304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.328871789817153

> <JCHEM_PKA_STRONGEST_BASIC>
3.709653872321836

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
81.03820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline

$$$$


definition_checksum: 963f0bef76303de64b252e3148c3d413
format: sdf
definition:
  Mrv0541 02231217172D          

 62 65  0  0  1  0            999 V2000
   15.0461    5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7327    5.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6799    4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3665    3.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3137    3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0003    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9474    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6340    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5812    0.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3735    1.6751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0600    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7995    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4861    1.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2255    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2783    2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9121    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6515    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3381    0.9433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0775    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1303    2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7641    0.8518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7113    0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5035    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8694    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1376    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2429    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9295    1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6689    1.4921    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   28.0348    0.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3030    2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4083    1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0949    1.4006    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   28.6375    0.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5523    2.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7815    0.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5210    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2075    0.8518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.9812    1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4928    0.4912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.0354   -0.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.3220   -0.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2411    0.0275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.5939   -0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8272   -0.1795    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1319    0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5226   -0.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0605    0.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3171    0.5248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7745    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5689    0.9885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6024    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2374   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0110   -0.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0988   -1.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3252   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6902   -0.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8288   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8876    3.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1482    2.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9405    3.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2539    4.4194    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  1  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 39 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 48 57  1  0  0  0  0
 51 57  1  0  0  0  0
  5 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
  3 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03923

> <SMILES>
COC1=CC(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
InChIKey=ILSPFIPSQSFPCN-VYBUCKLUSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
87.65154057701655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
959.157467109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H44N7O20P3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-5.147302457578354

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
959.702

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.6788505359455357

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251813714343026

> <JCHEM_PKA_STRONGEST_BASIC>
4.94588555109421

> <JCHEM_POLAR_SURFACE_AREA>
413.31999999999994

> <JCHEM_REFRACTIVITY>
213.0492

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03923

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Feruloyl Coenzyme A

$$$$


name: MNY
definition_checksum: dcba766f5df61b55b607b9d1cbf01fb5
format: sdf
definition:
MNY
  Mrv0541 02231217172D          

 20 22  0  0  0  0            999 V2000
    1.5243   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954   -1.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243   -1.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -1.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    1.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03924

> <SMILES>
NC1=CC=C(N)C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2

> <INCHI_KEY>
InChIKey=QVEMRPAUHFWHRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.97869347372556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
270.064056818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diamino-5,8-dihydroxy-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.253723523333333

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
270.2402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.441900608594654

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.65445014075577

> <JCHEM_PKA_STRONGEST_BASIC>
3.3349686081275625

> <JCHEM_POLAR_SURFACE_AREA>
126.64

> <JCHEM_REFRACTIVITY>
74.51360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-diamino-5,8-dihydroxyanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03924

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,8-Di-Amino-1,4-Dihydroxy-Anthraquinone

$$$$


name: AON
definition_checksum: 7782723276f8cb06030dddd6d5edd300
format: sdf
definition:
AON
  Mrv0541 02231217172D          

 27 30  0  0  0  0            999 V2000
   -1.5072    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    0.0130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1171    0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    0.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1807   -0.3273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8320   -0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856    0.4218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8209    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -0.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0678   -0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -0.7630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7238   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.4725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1632    0.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4117   -0.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -0.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    0.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    0.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  1  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  6  0  0  0
  9 23  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  1  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03926

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CBMYJHIOYJEBSB-MFXFBURESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44049385686347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
292.240230268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H32O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.2037568309999997

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
292.4562

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705356554483

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7580100340749988

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.63119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-androstane-3β,17α-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03926

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Alpha-Androstane-3-Beta,17-Alpha-Diol

$$$$


definition_checksum: ada04621261663d8b256d280b9018c39
format: sdf
definition:
  Mrv0541 02231217172D          

 21 20  0  0  1  0            999 V2000
   12.6177    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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  CHG  2  15   1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03927

> <SMILES>
C[C@@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8-/m1/s1

> <INCHI_KEY>
InChIKey=ZMQJQOKNTYQVHO-HTQZYQBOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.06412431939109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
303.143035419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H21N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-azaniumylacetamido)-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoate

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-4.320314300494844

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
303.3116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.901921504503694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.282707213972208

> <JCHEM_PKA_STRONGEST_BASIC>
8.139575862261424

> <JCHEM_POLAR_SURFACE_AREA>
163.26999999999998

> <JCHEM_REFRACTIVITY>
92.72049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-aminioacetamido)-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycyl-L-Alpha-Amino-Epsilon-Pimelyl-D-Alanine

$$$$


name: CCO
definition_checksum: ae71fd122b7a57eb413163d450de57ee
format: sdf
definition:
CCO
  Mrv0541 02231217172D          

 17 18  0  0  0  0            999 V2000
   -0.0094    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    2.8591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.5528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -0.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580   -0.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -2.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -3.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03928

> <SMILES>
OC(=O)CSC1=NC(=NO1)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)

> <INCHI_KEY>
InChIKey=BGDMJXZYDKFEGJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.15129004054345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
269.986590497

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7ClN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
3.2410768219999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
270.692

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8299148583544715

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9647560184911184

> <JCHEM_POLAR_SURFACE_AREA>
76.22

> <JCHEM_REFRACTIVITY>
75.35439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03928

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol

$$$$


definition_checksum: 74a35f2264b950facfc1cb5724a6468d
format: sdf
definition:
  Mrv0541 02231217172D          

  7  6  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  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    2.1434    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
  2  1  1  1  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
  5  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03929

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.387821307652743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
105.042593095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-3.8877352328917727

> <ALOGPS_LOGS>
0.66

> <JCHEM_MASS>
105.0926

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.166073878847005

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.033990015469951

> <JCHEM_PKA_STRONGEST_BASIC>
8.931303956589883

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
22.041000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-serine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03929

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Serine

$$$$


definition_checksum: 9e0aeff77ce31f636192c70d30b3f2dd
format: sdf
definition:
  Mrv0541 02231217172D          

  9  9  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03930

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=ZVJPMCWYCLEWPG-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.641847610991316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
127.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-2.1915792401064933

> <ALOGPS_LOGS>
0.02

> <JCHEM_MASS>
127.1412

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.795215332325812

> <JCHEM_PKA_STRONGEST_BASIC>
10.333729747511988

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
32.629000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03930

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methyl-Pyrroline-5-Carboxylic Acid

$$$$


definition_checksum: d7c49979fdf618ad1da803f5244da386
format: sdf
definition:
  Mrv0541 02231217172D          

 51 56  0  0  1  0            999 V2000
   -8.2260    6.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0330    6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2879    5.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0949    5.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6469    6.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4006    5.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3144    4.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5074    4.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1718    4.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3649    3.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2786    3.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5642    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    3.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    2.6663    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5477    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207    2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7063    2.6663    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    3.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    2.6663    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6898    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    2.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3802    2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.9763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2407    1.2618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9052    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    1.4333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6608    0.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    4.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    4.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    4.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    3.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0323    2.7432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2038    1.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5843    3.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4048    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920    6.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9440    7.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5850    7.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 29 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  1  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03931

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@](O)(=O)OP(O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11+,12+,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=AAXYAFFKOSNMEB-QWYLYUGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
63.123266331721176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
788.071763646

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27N10O18P3

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

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-5.606459213772119

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
788.4059

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.65394583466543

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.729383717058234

> <JCHEM_PKA_STRONGEST_BASIC>
1.820396332813704

> <JCHEM_POLAR_SURFACE_AREA>
418.7999999999999

> <JCHEM_REFRACTIVITY>
158.08190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e+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({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diguanosine-5'-Triphosphate

$$$$


definition_checksum: 1edacdbf7011aa99d6bd37cbc073b7cd
format: sdf
definition:
  Mrv0541 02231217172D          

 44 48  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  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  1  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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  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
   -5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  1  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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  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   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 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  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 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  1  0  0  0  0
 35 36  2  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
 37 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 43  2  0  0  0  0
 30 43  1  0  0  0  0
 18 44  1  0  0  0  0
  8 44  1  0  0  0  0
 44 13  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03932

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)N3CC3=CC=C4C(C=CC(OC)=C4CO)=C3)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34+,36-/m1/s1

> <INCHI_KEY>
InChIKey=WPVRNXUYVXQXPY-UVJQNAMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.88153220097281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
603.355988305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H49NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7R,8R,8aS)-8-{2-[(2R,4S)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.185631216999999

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MASS>
603.7881

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.228075967256423

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.616740028707483

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4866528486093533

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
174.37079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,7R,8R,8aS)-8-{2-[(2R,4S)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03932

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LFA703

$$$$


definition_checksum: 3bfe6aef2c2a9013fde4ef434affb29c
format: sdf
definition:
  Mrv0541 02231217172D          

 60 67  0  0  1  0            999 V2000
    6.9866    5.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635    5.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001    4.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    4.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    2.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    3.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964    3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    3.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    2.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793    2.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    1.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    1.0147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2470    1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    1.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881    0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3875    1.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837   -0.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020   -1.0388    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.0288   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534   -2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2072   -2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1815   -3.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692   -2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811   -2.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -2.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7957   -1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648   -0.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8861    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421   -0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -2.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -2.2331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2258   -2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -3.6559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0934   -4.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165   -5.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -5.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -5.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950   -5.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4505   -4.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6290   -4.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274   -3.5795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5829   -2.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -5.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -6.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5735   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8989   -1.2128    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3085   -1.3153    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  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  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 32 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  1  0  0  0
 50 55  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 30 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 26 60  1  0  0  0  0
M  CHG  1  25   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03933

> <SMILES>
COC1=CC2=C(NC(=O)C(=C)O2)C(=C1)C(=O)O[C@H]1COC(=O)C[C@@H]([NH3+])C2=CC(O)=C(O[C@H]3C4=CC=C1C=C4C1=CC=C[C@@]31O[C@@H]1OC(C)(C)[C@H]([C@H](O)[C@H]1O)N(C)C)C(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31+,34-,35-,37+,38+,41+,43+/m1/s1

> <INCHI_KEY>
InChIKey=SAWXMTQYIIZWNU-USRAUIIXSA-O

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.16074261247361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
846.264091248

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C43H45ClN3O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,14R,19R)-23-chloro-4-{[(2S,3R,4S,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-22-hydroxy-14-[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyloxy]-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-19-aminium

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.570670601817531

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
847.283

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.456091465447674

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.947159294768413

> <JCHEM_PKA_STRONGEST_BASIC>
8.505282519824739

> <JCHEM_POLAR_SURFACE_AREA>
219.41999999999996

> <JCHEM_REFRACTIVITY>
229.13539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,14R,19R)-23-chloro-4-{[(2S,3R,4S,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-22-hydroxy-14-[(7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazin-5-yl)carbonyloxy]-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-19-aminium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03933

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
C-1027 Aromatized Chromophore

$$$$


definition_checksum: 961476e85d3ae9ff0f4d45b3ae59de89
format: sdf
definition:
  Mrv0541 02231217172D          

 43 50  0  0  1  0            999 V2000
    0.8839   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7833    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   -4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3499    0.0000    0.0000 Zn  0  0  1  0  0  0  0  0  0  0  0  0
    2.8752   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 31 30  1  1  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 15 35  1  0  0  0  0
 21 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  CHG  2  12   1  30   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03934

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

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

> <INCHI_KEY>
InChIKey=GIKDOVQLXOIXCZ-RGGAHWMASA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
69.10220315202312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
624.17150211

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C34H32N4O4Zn

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.9430516170565082

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MASS>
626.051

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8678964338758743

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2652292357375297

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
169.76940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03934

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Protoporphyrin Ix Containing Zn

$$$$


definition_checksum: b3179765c8eeccdc1feb961db2867fd2
format: sdf
definition:
  Mrv0541 02231217172D          

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

> <DATABASE_ID>
DB03935

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/t3-,4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=IRTONBQROPNEJZ-UOWFLXDJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.16228100582451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
242.009637986

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-3.3865194990074743

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
242.204

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9351882092666433

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0427660735087674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2575968329345564

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
43.65560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R)-4-hydroxy-5-(sulfooxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03935

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,4-Dideoxy-O2-Sulfo-Glucuronic Acid

$$$$


definition_checksum: 7d01eb94f09d64e0b979ded8a1969a3f
format: sdf
definition:
  Mrv0541 02231217172D          

 13 13  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251    2.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03936

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O7P/c6-3-1-11-4(5(3)7)2-12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4-,5+/m1/s1

> <INCHI_KEY>
InChIKey=CYZZKTRFOOKUMT-WDCZJNDASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.37478216493858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
214.024239218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-2.061546365666666

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MASS>
214.1104

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.25725719652564

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2314407425087177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5223157958751603

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
39.8039

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03936

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-Ribofuranose-5'-Phosphate

$$$$


definition_checksum: fbab03ede85d77c7f05116d6feeef7ff
format: sdf
definition:
  Mrv0541 02231217172D          

 12 11  0  0  1  0            999 V2000
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    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
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03937

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m0/s1

> <INCHI_KEY>
InChIKey=NGHMDNPXVRFFGS-IMJSIDKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.221980220046081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
200.008589154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R)-2,3-dihydroxy-4-oxobutoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-2.431256710333334

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
200.0838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.505413990751189

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4795915696174546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5741525769148197

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
36.2935

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2,3-dihydroxy-4-oxobutoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03937

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Erythose-4-Phosphate

$$$$


definition_checksum: a175bca6fd1289525259b70b0c59308f
format: sdf
definition:
  Mrv0541 02231217172D          

 24 25  0  0  1  0            999 V2000
   -3.3865    3.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    3.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5792    2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    3.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5155    2.7489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    3.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    3.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0879    3.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023    1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    4.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    5.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    4.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03938

> <SMILES>
CC1=C(N2[C@@H](SC1)[C@H](NC(=O)CCC[C@H](N)C(O)=O)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9+,12-/m0/s1

> <INCHI_KEY>
InChIKey=NNQIJOYQWYKBOW-VMAXQDLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.00748211653218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
357.099456045

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,7R)-7-[(5S)-5-amino-5-carboxypentanamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-3.499113405682439

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
357.382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.819193182274504

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.839858690120014

> <JCHEM_PKA_STRONGEST_BASIC>
9.225032646479196

> <JCHEM_POLAR_SURFACE_AREA>
150.02999999999997

> <JCHEM_REFRACTIVITY>
84.50099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deacetoxycephalosporin-C

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03938

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deacetoxycephalosporin-C

$$$$


definition_checksum: fc294d51c4e0209d1da217a2caf70293
format: sdf
definition:
  Mrv0541 02231217172D          

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

> <DATABASE_ID>
DB03939

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-3,7H,(H2,5,6,8)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=DEAAWXYGBWCVJW-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.004374581945601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
114.042927446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-hydroxy-1,2,3,4-tetrahydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-1.1515903653333333

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MASS>
114.1026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.747904499945907

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.06458664103198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.501921870825935

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
26.845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-hydroxy-3,4-dihydro-1H-pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03939

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxy-3,4-Dihydro-1h-Pyrimidin-2-One

$$$$


definition_checksum: 7b9f07e67caa739773ba3db87d113a24
format: sdf
definition:
  Mrv0541 02231217172D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03940

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)

> <INCHI_KEY>
InChIKey=SOWBFZRMHSNYGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.651023515273472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
89.011292967

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H3NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamoylformic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-1.0706941829999999

> <ALOGPS_LOGS>
0.08

> <JCHEM_MASS>
89.0501

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.712851832543365

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4854919018040813

> <JCHEM_PKA_STRONGEST_BASIC>
-6.211725314364908

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
16.2608

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03940

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxamic Acid

$$$$


definition_checksum: a3a2cf4561f9078d7f7e9dbedff0d52a
format: sdf
definition:
  Mrv0541 02231217172D          

 14 14  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03941

> <SMILES>
CCCCCCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3

> <INCHI_KEY>
InChIKey=KNDDEFBFJLKPFE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.332651722575008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
192.151415262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-heptylphenol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.850513873666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
192.2973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.306872691922123

> <JCHEM_PKA_STRONGEST_BASIC>
-5.440784100450299

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
60.68610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanyl-P-phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03941

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptanyl-P-Phenol

$$$$


definition_checksum: 09350a0c656cc23c84d5d33d5ab57929
format: sdf
definition:
  Mrv0541 02231217182D          

 22 22  0  0  1  0            999 V2000
   -0.1507   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -1.0745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -0.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -1.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.0945   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6050   -1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  2  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
 17 20  2  0  0  0  0
 11 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03942

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=OICBXEWBKALHHB-FSIIMWSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.551059688720258

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
387.972550102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O13P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2S,3R,4R)-2,3-dihydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}cyclopentyl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-3.0127620210000003

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
388.0968

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.0254998986428494

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4488196178122994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.323160962225658

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
66.3177

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3R,4R)-2,3-dihydroxy-4-{[hydroxy(phosphonooxy)phosphoryl]oxy}cyclopentyl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03942

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxylic PRPP

$$$$


definition_checksum: dd622c4bb6d55c58ed0deea85d60d918
format: sdf
definition:
  Mrv0541 02231217182D          

  9  8  0  0  1  0            999 V2000
    1.9520    0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1812    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
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03943

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=DCXYFEDJOCDNAF-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.774333776132536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
132.053492132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-4.2878308444801645

> <ALOGPS_LOGS>
0.10

> <JCHEM_MASS>
132.1179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.090480696758792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.99854250149491

> <JCHEM_PKA_STRONGEST_BASIC>
8.43348720502326

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
28.354900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-asparagine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03943

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Asparagine

$$$$


name: EMD
definition_checksum: ae0a872e67f31b58916a2658ac52cf7e
format: sdf
definition:
EMD
  Mrv0541 02231217182D          

 31 34  0  0  0  0            999 V2000
   -3.4104   -2.8288    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -2.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -2.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -1.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104   -1.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -2.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9815   -2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    1.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    2.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    3.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    2.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    3.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    3.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  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
  6  9  1  0  0  0  0
  7  8  1  1  0  0  0
  7 31  1  6  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  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
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03944

> <SMILES>
[H][C@]1(C)SC(=O)NN=C1C1=CC2=C(C=C1)N(CCC2)C(=O)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=IZLRMTJLQCLMKF-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.890275613111754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
425.140926929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.411851008666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
425.501

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.361871007186265

> <JCHEM_PKA_STRONGEST_BASIC>
0.6160458682624405

> <JCHEM_POLAR_SURFACE_AREA>
80.23

> <JCHEM_REFRACTIVITY>
116.87189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-5-{1-[(3,4-dimethoxyphenyl)carbonyl]-3,4-dihydro-2H-quinolin-6-yl}-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03944

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl]-6-Methyl-3,6-Dihydro-[1,3,4]Thiadiazin-2-One

$$$$


definition_checksum: 938e1c008372c5cba0faebfbdf798d4d
format: sdf
definition:
  Mrv0541 02231217182D          

 11 10  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03945

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1

> <INCHI_KEY>
InChIKey=YHHSONZFOIEMCP-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.23194201375079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
184.073869485

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C5H15NO4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(trimethylazaniumyl)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-4.7858351941384125

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MASS>
184.1507

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.179536689159681

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.149843466514803

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
53.066900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(trimethylaminio)ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03945

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphocholine

$$$$


definition_checksum: aa44df06621ceb3c9c33b8360b390f78
format: sdf
definition:
  Mrv0541 02231217182D          

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

> <DATABASE_ID>
DB03946

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

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

> <INCHI_KEY>
InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.851000704826157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
154.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.0236980806666667

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MASS>
154.1201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.401748678864411

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.160229176821464

> <JCHEM_PKA_STRONGEST_BASIC>
-6.341303650784174

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
37.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03946

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Dihydroxybenzoic Acid

$$$$


definition_checksum: e7b0596bb81f8d49b02f1305f91470dd
format: sdf
definition:
  Mrv0541 02231217182D          

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

> <DATABASE_ID>
DB03947

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1

> <INCHI_KEY>
InChIKey=ZAQJHHRNXZUBTE-UCORVYFPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.580238360962271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
150.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-1,3,4,5-tetrahydroxypentan-2-one

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.63669695

> <ALOGPS_LOGS>
0.65

> <JCHEM_MASS>
150.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.995534588386644

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.569923731220491

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797457089641277

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
31.5993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-xylulose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03947

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Xylulose

$$$$


definition_checksum: 8cf5646c2f78b3b89c4024ed0e86c587
format: sdf
definition:
  Mrv0541 02231217182D          

 23 25  0  0  1  0            999 V2000
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 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  3  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03948

> <SMILES>
O[C@H]1[C@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=C[NH+]=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=ALOBOMYIOYNCBS-FCIPNVEPSA-O

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.951567948931377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
367.021038009

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C10H13ClN4O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-1-ium

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-2.733790081546224

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
367.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2510778915717875

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1615606972422592

> <JCHEM_PKA_STRONGEST_BASIC>
2.092515007519351

> <JCHEM_POLAR_SURFACE_AREA>
161.3

> <JCHEM_REFRACTIVITY>
74.494

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]purin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03948

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Chloropurine Riboside, 5'-Monophosphate

$$$$


definition_checksum: 7d21ebdc220edf9e5739a5f6ea40ab8d
format: sdf
definition:
  Mrv0541 02231217182D          

 35 37  0  0  1  0            999 V2000
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03949

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24+/m1/s1

> <INCHI_KEY>
InChIKey=GIVBBFGMRNXKPE-SMIHKQSGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.69058133459828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
492.171892706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H28N2O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(4-hydroxyphenyl)-2-[(2R)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.164359736

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MASS>
492.587

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.076872733796506

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.741527976089213

> <JCHEM_PKA_STRONGEST_BASIC>
-4.057424790594516

> <JCHEM_POLAR_SURFACE_AREA>
115.72999999999999

> <JCHEM_REFRACTIVITY>
135.3995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(4-hydroxyphenyl)-2-[(2R)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03949

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr

$$$$


name: SBS
definition_checksum: a99a980a4fbbeec237131343fad1645e
format: sdf
definition:
SBS
  Mrv0541 02231217182D          

 27 29  0  0  0  0            999 V2000
   -1.4778   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -0.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0488   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -0.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    1.1436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    1.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    1.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009   -1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  6  0  0  0
  2 27  1  6  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  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03950

> <SMILES>
[H][C@](C)(CNC(=O)C1=CC=C(C=C1)S(N)(=O)=O)CN1C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=ZFWHOUCRVSOZJE-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.71808334619435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
371.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-2-(1H-indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.317035175333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
371.453

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.469728804088945

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.950985579975185

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47368764522053286

> <JCHEM_POLAR_SURFACE_AREA>
94.19

> <JCHEM_REFRACTIVITY>
101.54500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-2-(indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide

$$$$


definition_checksum: c4f96508a855e205d2b03d278800238f
format: sdf
definition:
  Mrv0541 02231217182D          

 19 19  0  0  1  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03951

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
InChIKey=BRGMHAYQAZFZDJ-JAJWTYFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.756236267115014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
301.056267627

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16NO9P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-3.3441404429999997

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
301.1877

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248988545780625

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2274470828963118

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7858520307052878

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
57.8976

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03951

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
16g

$$$$


definition_checksum: 21a030a259265a312f15eb106d60f0a3
format: sdf
definition:
  Mrv0541 02231217182D          

 20 22  0  0  1  0            999 V2000
   -0.6955    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    0.0000 O   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  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  6 11  1  1  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
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03952

> <SMILES>
C[C@H](O)[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9+,10-,12+/m0/s1

> <INCHI_KEY>
InChIKey=XJZDIUOABWMPLZ-DLOONRPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.581328389753697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
280.11715502

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-2-[(1S)-1-hydroxyethyl]-5-(6-methyl-9H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.3085502540000002

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
280.2798

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.85055111178059

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449651777013568

> <JCHEM_PKA_STRONGEST_BASIC>
4.223417568192936

> <JCHEM_POLAR_SURFACE_AREA>
113.52

> <JCHEM_REFRACTIVITY>
67.192

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R)-2-[(1S)-1-hydroxyethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03952

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(6-Deoxy-Beta-D-Allofuranosyl)-6-Methylpurine

$$$$


definition_checksum: 01c95437db97770e96f7099ffcf3e65a
format: sdf
definition:
  Mrv0541 02231217182D          

 12 11  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 S   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03953

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=BKGWACHYAMTLAF-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.681608251888704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
191.072847365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13N3O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-[(E)-(C-sulfanylcarbonimidoyl)amino]pentanoic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-4.534726960958469

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
191.251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.4308756596822794

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5863895589485262

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000736071017

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
48.0998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03953

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Thiocitrulline

$$$$


definition_checksum: 9b4c6da5b2293daafa0419070d604cdb
format: sdf
definition:
  Mrv0541 02231217182D          

 11 11  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 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  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
  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  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
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03955

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

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

> <INCHI_KEY>
InChIKey=LXBIFEVIBLOUGU-FSIIMWSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.855197494585632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
163.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.885743183

> <ALOGPS_LOGS>
0.50

> <JCHEM_MASS>
163.1717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.04088285740109

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.906053630987142

> <JCHEM_PKA_STRONGEST_BASIC>
8.062727249499265

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
36.5744

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-deoxynojirimycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03955

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,5-Dideoxy-1,5-Imino-D-Mannitol

$$$$


definition_checksum: 9f3665fd8b1851badccf3092ea5b9e7c
format: sdf
definition:
  Mrv0541 02231217182D          

 24 24  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 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
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03956

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4+,5+,6-/m1/s1

> <INCHI_KEY>
InChIKey=MMWCIQZXVOZEGG-WZWPATEWSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
29.601743044203836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
419.962379346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O15P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-4.152707746

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
420.0956

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.036823557327442

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5363206524866495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6688996734755257

> <JCHEM_POLAR_SURFACE_AREA>
260.96999999999997

> <JCHEM_REFRACTIVITY>
68.3937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5R,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03956

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Myo-Inositol-2,4,5-Trisphosphate

$$$$


definition_checksum: 1043393ec259c8109a5450916030ce2c
format: sdf
definition:
  Mrv0541 02231217182D          

 36 39  0  0  1  0            999 V2000
   -3.7819   -9.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -8.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -7.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317   -8.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -9.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7018  -10.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317  -10.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718  -11.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819  -11.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520  -10.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119  -10.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -9.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815  -10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115   -9.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -9.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -8.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -7.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -8.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -8.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -8.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -9.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -9.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -9.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -9.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -8.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -9.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -9.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -9.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214   -7.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   -7.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451   -8.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   -8.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -9.3025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5277   -9.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573  -10.0026    0.0000 Cl  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  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
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  4  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
 24 28  4  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03957

> <SMILES>
NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1)C1=CC=CC(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C25H32Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H4,28,29,31)/t23-/m1/s1

> <INCHI_KEY>
InChIKey=LQEJVHAIGZKLBA-HSZRJFAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
56.09828815939855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
532.199453717

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32Cl2N7O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[5-(2,3-dichlorophenyl)pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)acetamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.3353520734940973

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
533.473

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.721637153034976

> <JCHEM_PKA_STRONGEST_BASIC>
11.418330520137834

> <JCHEM_POLAR_SURFACE_AREA>
137.08999999999997

> <JCHEM_REFRACTIVITY>
150.75229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[5-(2,3-dichlorophenyl)pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03957

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SP2456

$$$$


definition_checksum: 45d48eaf3fd53b34a42821b11b2baea1
format: sdf
definition:
  Mrv0541 02231217182D          

 52 57  0  0  1  0            999 V2000
   -9.1774    5.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4629    5.6096    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.7092    5.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1572    5.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3367    5.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7847    6.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    6.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3165    6.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    6.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    6.4909    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3001    7.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    5.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    6.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    6.4909    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0461    7.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    5.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    6.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    6.4909    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4422    7.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    5.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    6.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    6.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    6.9034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2000    7.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    7.8954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4194    7.1809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2399    7.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    6.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0389    5.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    8.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    8.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    9.6411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820    9.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    9.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    9.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   10.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   10.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   10.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   10.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   11.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    5.2579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5041    4.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    5.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2597    4.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5697    6.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3766    6.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9287    7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7356    6.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6737    7.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8668    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6118    8.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3147    7.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 25 30  1  1  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
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  1  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03958

> <SMILES>
C[N+]1=CN([C@@H]2O[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12+,13+,18+,19+/m0/s1

> <INCHI_KEY>
InChIKey=FHHZHGZBHYYWTG-RPKOMYRRSA-O

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
66.91992270083657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
803.095238742

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H30N10O18P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4R,5S)-5-({[({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-11.605758262194355

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
803.4404

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.50746290971265

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8039841378797838

> <JCHEM_PKA_STRONGEST_BASIC>
3.5466525896806496

> <JCHEM_POLAR_SURFACE_AREA>
409.7899999999999

> <JCHEM_REFRACTIVITY>
163.27460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4R,5S)-5-({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-1H-purin-7-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03958

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-methyl-guanosine-5'-triphosphate-5'-guanosine

> <SYNONYMS>
mRNA cap analog N7-Methyl GpppG

$$$$


definition_checksum: f19372a0a495446638a2bd62ed052513
format: sdf
definition:
  Mrv0541 02231217182D          

 20 20  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03959

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=DQTRACMFIGDHSN-RUTHBDMASA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
27.491023156053522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
338.993001643

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO11S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4S,5S,6S)-3,4,6-trihydroxy-5-(sulfoamino)oxan-2-yl]methoxy}sulfonic acid

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-7.046651334084407

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MASS>
339.298

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.4524964682156147

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.324630493373639

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5328352322645973

> <JCHEM_POLAR_SURFACE_AREA>
199.92

> <JCHEM_REFRACTIVITY>
57.8568

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03959

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,O6-Disulfo-Glucosamine

$$$$


definition_checksum: dc444d588aa3e4c8699898fe28789216
format: sdf
definition:
  Mrv0541 02231217182D          

 33 37  0  0  1  0            999 V2000
    0.2122    0.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0407   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03960

> <SMILES>
OO[C@@]1(CC2=CC=C(O)C=C2)N=C2[C@H](CC3CCCC3)NC(=CN2C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O5/c29-19-9-5-17(6-10-19)14-25(33-32)24(31)28-15-22(18-7-11-20(30)12-8-18)26-21(23(28)27-25)13-16-3-1-2-4-16/h5-12,15-16,21,26,29-30,32H,1-4,13-14H2/t21-,25+/m0/s1

> <INCHI_KEY>
InChIKey=XOSFCMOTHZJUQK-SQJMNOBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
48.54281313318083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
449.195070989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H27N3O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
4.020042498666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
449.499

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.797651404084581

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.199281778275633

> <JCHEM_PKA_STRONGEST_BASIC>
4.2973850462778

> <JCHEM_POLAR_SURFACE_AREA>
114.61999999999999

> <JCHEM_REFRACTIVITY>
122.1942

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cp-coeleneterazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03960

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cp-Coeleneterazine

$$$$


definition_checksum: 29d34a135bb12131355c26b738e81067
format: sdf
definition:
  Mrv0541 02231217182D          

 16 16  0  0  1  0            999 V2000
    0.4936   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4981   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7366   -0.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4936    2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3414   -0.9331    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  1  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  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  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
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03961

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=SFRQRNJMIIUYDI-RFZPGFLSSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.69400210648759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
277.995655006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12O9P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2$l^{5},4$l^{5}-trioxadiphosphocane-2,4-dione

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-1.8375990153333333

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MASS>
278.0909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2225208105292085

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8252549025773765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1252726743191577

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
49.083600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2$l^{5},4$l^{5}-trioxadiphosphocane-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03961

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate

$$$$


definition_checksum: dfcfb865fb2c63d0fd71d7c88dc120c1
format: sdf
definition:
  Mrv0541 02231217182D          

 49 53  0  0  1  0            999 V2000
  -12.6566    0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8361    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5006   -0.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3637    1.5103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.3028    0.2009    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  8  1  6  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 27 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 26 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  CHG  2   8   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03962

> <SMILES>
NC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](OP(O)(O)=O)[C@H]2O)N2C(Br)=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14+,15+,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=MDKMTCCUJSRQGW-ZDYBBARQSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
65.18503329078783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
820.985964656

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27BrN7O17P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-9.35163292923964

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
822.301

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8624286462491826

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6526647734395867

> <JCHEM_PKA_STRONGEST_BASIC>
4.0708461310629005

> <JCHEM_POLAR_SURFACE_AREA>
367.61999999999995

> <JCHEM_REFRACTIVITY>
159.37290000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03962

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide 8-Bromo-Adenine Dinucleotide Phosphate

$$$$


definition_checksum: ca4e679a5f0d91ed8e4810c36f33c601
format: sdf
definition:
  Mrv0541 02231217192D          

 10  9  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 As  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03963

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12AsNO2S/c1-6(2)10-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=UKLXSOVDMSQHMM-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.854079388094707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
224.98047074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12AsNO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(dimethylarsanyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.3207213793186217

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
225.141

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9483779252394964

> <JCHEM_PKA_STRONGEST_BASIC>
9.136061213347793

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.996100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[(dimethylarsanyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03963

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(Dimethylarsenic)Cysteine

$$$$


definition_checksum: a4070949dec1147d8a67e6bcc00ad4ac
format: sdf
definition:
  Mrv0541 02231217192D          

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

> <DATABASE_ID>
DB03964

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1-/t4-/m0/s1

> <INCHI_KEY>
InChIKey=WUUVSJBKHXDKBS-XDSMRRFISA-K

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
13.727164996741303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
186.98787745

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_FORMULA>
C6H3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,3S)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.2361954026666666

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MASS>
187.0838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1739848025670323

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8873288013209795

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197592325078934

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
69.08000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-aconitate ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03964

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxy-Aconitate Ion

$$$$


definition_checksum: 29547bc9b997f9e733e2e23eddbbfdfb
format: sdf
definition:
  Mrv0541 02231217192D          

 49 53  0  0  1  0            999 V2000
   -3.5724   -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   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  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
   -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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000   -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  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  4  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
 11 13  4  0  0  0  0
  8 13  4  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 33 39  2  0  0  0  0
 28 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  2  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 16 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03966

> <SMILES>
CO[C@H]1[C@H](OC(=O)c2ccc(C)n2)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=CC=C(O)C(CC=C(C)C)=C4)C(=O)OC3=C2Cl)OC1(C)C

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.69573376392914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
695.200762711

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H36ClN2O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R,6S)-6-[(8-chloro-4-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzene]amido}-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl 5-methylpyrrole-2-carboxylate

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.51282819

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
696.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.251774436626397

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.506690647049918

> <JCHEM_PKA_STRONGEST_BASIC>
3.274366554223749

> <JCHEM_POLAR_SURFACE_AREA>
182.96999999999997

> <JCHEM_REFRACTIVITY>
177.7212

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R,6S)-6-({8-chloro-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-2-oxochromen-7-yl}oxy)-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl 5-methylpyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03966

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clorobiocin

$$$$


name: SDS
definition_checksum: 4e8025d738031500c0d8c12af6ae7450
format: sdf
definition:
SDS
  Mrv0541 02231217192D          

 17 16  0  0  0  0            999 V2000
   -4.7188   -0.1526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333   -0.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3062   -0.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03967

> <SMILES>
CCCCCCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)

> <INCHI_KEY>
InChIKey=MOTZDAYCYVMXPC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.49728050751571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
266.15518001

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H26O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(dodecyloxy)sulfonic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
4.4168570339999995

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
266.397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
68.93469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyloxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03967

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dodecyl Sulfate

$$$$


definition_checksum: 7eebf82e521b2f57013f29c023555961
format: sdf
definition:
  Mrv0541 02231217192D          

  9  9  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -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  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03968

> <SMILES>
CN1C(=O)CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=YARDEGUIPATLSG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.34608779133511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
127.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5,5-trimethylpyrrolidin-2-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.341218460333333

> <ALOGPS_LOGS>
0.40

> <JCHEM_MASS>
127.1842

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6597668031869616

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
36.211600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,5-trimethylpyrrolidin-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03968

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methyl-2-Oxy-5,5-Dimethyl Pyrrolidine

$$$$


definition_checksum: 42d676527e13d5dda90a35a40943ad40
format: sdf
definition:
  Mrv0541 02231217192D          

 44 48  0  0  1  0            999 V2000
  -12.6566    0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8361    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5006   -0.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3637    1.5103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1887    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    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
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 31  1  1  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
 31 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
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  CHG  2   8   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03969

> <SMILES>
CC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17+,18+,21+,22+/m0/s1

> <INCHI_KEY>
InChIKey=KPVQNXLUPNWQHM-IYAKUPGSSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.081637132847746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
662.113872658

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N6O14P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetyl-1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-9.754409364824282

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
662.437

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.6710243947852463

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574243061209454

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693356082283

> <JCHEM_POLAR_SURFACE_AREA>
295.06999999999994

> <JCHEM_REFRACTIVITY>
142.19960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Acetyl Pyridine Adenine Dinucleotide

$$$$


name: WY2
definition_checksum: 5eb4ea520717200cf17160eaab45b5d1
format: sdf
definition:
WY2
  Mrv0541 02231217192D          

 25 28  0  0  0  0            999 V2000
    2.5786    2.1889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    1.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    0.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.5926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2238    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    1.8475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    2.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    3.1171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    2.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769    0.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    2.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  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 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 25  1  1  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  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  2  0  0  0  0
 17 21  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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03970

> <SMILES>
[H][C@]1(SCC(=NC=C1C(O)=O)C(O)=O)C1=CN2C(SC3=C2CCC3)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=CHNMLWCTGYMVFH-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31498001539231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
363.034747299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13N3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.20481316210010644

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
363.411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.509575111196717

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6609794664935706

> <JCHEM_PKA_STRONGEST_BASIC>
5.148158739862876

> <JCHEM_POLAR_SURFACE_AREA>
104.26

> <JCHEM_REFRACTIVITY>
100.59049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03970

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6,7-Dihydro-5h-Cyclopenta[D]Imidazo[2,1-B]Thiazol-2-Yl]-4,7-Dihydro[1,4]Thiazepine-3,6-Dicarboxylic Acid

$$$$


definition_checksum: bea053bfeffd60b968e8aa34824fb1e4
format: sdf
definition:
  Mrv0541 02231217192D          

 66 71  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
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2894   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.2894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    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
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 11 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  6  0  0  0
  4 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  1  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 48 57  1  0  0  0  0
 57 58  1  6  0  0  0
 46 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 41 61  1  0  0  0  0
 61 62  1  1  0  0  0
 39 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 34 65  1  0  0  0  0
 65 66  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03971

> <SMILES>
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](OC[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[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/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11+,12+,13-,14+,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25+,26-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36-,37+/m1/s1

> <INCHI_KEY>
InChIKey=MBNITLCAVXHYER-AGOKNQOUSA-N

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
93.77420502561463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_EXACT_MASS>
969.353660437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H63NO28

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-11.156230148

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MASS>
969.886

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.82051318015656

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.179834727390674

> <JCHEM_PKA_STRONGEST_BASIC>
7.331546185953023

> <JCHEM_POLAR_SURFACE_AREA>
479.4700000000002

> <JCHEM_REFRACTIVITY>
202.4290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03971

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acarbose Derived Hexasaccharide

$$$$


definition_checksum: 859ec91999138b8b7b860773a095ac30
format: sdf
definition:
  Mrv0541 02231217192D          

 12 13  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  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
    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  1  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 S   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03972

> <SMILES>
N[C@H]1OC2=CC=CC=C2[C@@H](O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=DVFUKUONLVBBEH-YUMQZZPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.949546039251356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
183.035399227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-2-amino-2,4-dihydro-1,3-benzoxathiin-4-ol

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
1.9887060389999998

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MASS>
183.228

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.869897158790536

> <JCHEM_PKA_STRONGEST_BASIC>
5.97803629634807

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
47.5742

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-2-amino-2,4-dihydro-1,3-benzoxathiin-4-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03972

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-4h-1,3-Benzoxathiin-4-Ol

$$$$


definition_checksum: 665de44643417c7bf5bab69dcb2e348a
format: sdf
definition:
  Mrv0541 02231217192D          

 29 30  0  0  1  0            999 V2000
   -3.9808   -5.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -5.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -4.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3097   -4.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -4.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194   -5.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -4.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1537   -3.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -3.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -2.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.8326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -2.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03973

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1

> <INCHI_KEY>
InChIKey=KPHFGOGGKPGLTM-LKEWCRSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94181507026803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
440.094444046

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21N4O11P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.431655946666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
440.2998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.767468397869223

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7637763100072497

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.42999999999995

> <JCHEM_REFRACTIVITY>
101.63239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03973

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: ea71614b33de4ba3d2692199643faf2f
format: sdf
definition:
  Mrv0541 02231217192D          

 13 12  0  0  1  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    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
    2.2836    2.1434    0.0000 N   0  3  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
    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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03974

> <SMILES>
N[C@@H](CCCCNC([NH3+])=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1

> <INCHI_KEY>
InChIKey=QUOGESRFPZDMMT-YFKPBYRVSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.483474768878615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
189.135150808

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H17N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[(azaniumylmethanimidoyl)amino]hexanoic acid

> <ALOGPS_LOGP>
-2.72

> <JCHEM_LOGP>
-2.722308785706772

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
189.2355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4910361487073844

> <JCHEM_PKA_STRONGEST_BASIC>
12.302434226350789

> <JCHEM_POLAR_SURFACE_AREA>
126.84

> <JCHEM_REFRACTIVITY>
69.81689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-homoarginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03974

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Homoarginine

$$$$


definition_checksum: a004fd1ba92b571794f3a93eaebb2494
format: sdf
definition:
  Mrv0541 02231217192D          

 10 10  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 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 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03975

> <SMILES>
OC(=O)C1=CC=C([Hg])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);

> <INCHI_KEY>
InChIKey=FVFZSVRSDNUCGG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.921456693711088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
322.999580008

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5HgO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-carboxyphenyl)mercury

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.4180999999999999

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
321.7

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.024063578559564

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.7305

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercuribenzoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03975

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mercuribenzoic Acid

$$$$


definition_checksum: 52791fbdb2186b4b66e3139a2c26e5d9
format: sdf
definition:
  Mrv0541 02231217192D          

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

> <DATABASE_ID>
DB03976

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)

> <INCHI_KEY>
InChIKey=QPPQHRDVPBTVEV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.611319859837675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
140.023845288

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(propan-2-yloxy)phosphonic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.1312398793333336

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MASS>
140.0749

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.80937417517359

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7834538125849062

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
28.3016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphorylisopropane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03976

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphorylisopropane

$$$$


definition_checksum: d4ebea912a50d21313e61a08a419becf
format: sdf
definition:
  Mrv0541 02231217192D          

 13 12  0  0  1  0            999 V2000
    2.9980    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03977

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m1/s1

> <INCHI_KEY>
InChIKey=MXNRLFUSFKVQSK-MRVPVSSYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.968355944601434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
189.160302926

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H21N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5R)-5-amino-5-carboxypentyl]trimethylazanium

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-6.198754912366285

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
189.2752

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.407558396399148

> <JCHEM_PKA_STRONGEST_BASIC>
9.526420173475088

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
63.79240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-trimethyllysine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Trimethyllysine

$$$$


name: TYB
definition_checksum: da38e3c0aef0c79edce9cda36e7d466c
format: sdf
definition:
TYB
  Mrv0541 02231217192D          

 13 13  0  0  0  0            999 V2000
    0.0933    1.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    0.8333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8077    1.4172    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  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03978

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1

> <INCHI_KEY>
InChIKey=DXGAIOIQACHYRK-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.219039945540587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxyphenyl)propanal

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.47789936734558675

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
165.1891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.616446027732653

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.510659060758236

> <JCHEM_PKA_STRONGEST_BASIC>
7.680601188922424

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
46.17180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(4-hydroxyphenyl)propanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03978

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tyrosinal

$$$$


definition_checksum: 60548144d9e1b04db68d1f625a1af241
format: sdf
definition:
  Mrv0541 02231217192D          

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  -17.2145   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7855   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0711  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3566   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6421  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9276   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2132  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4987   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7842  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0698   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3553  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6408   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9263  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2119   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974  -10.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829   -9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540   -9.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3540   -8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -8.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -7.5276    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2435   -7.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -7.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -6.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829   -6.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829   -5.4651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0685   -5.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4974   -4.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -9.5901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2032   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -9.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -9.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03979

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
InChIKey=JWIOKCJPLNKYBQ-MDOFDWFASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
88.62350745897268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
734.509785132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H75O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2S)-3-(hexadecanoyloxy)-2-({8-[(1R,2R)-2-hexylcyclopropyl]octanoyl}oxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
10.602795144333335

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MASS>
734.9806

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
198.00289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2S)-3-(hexadecanoyloxy)-2-({8-[(1R,2R)-2-hexylcyclopropyl]octanoyl}oxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03979

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[Glycerolylphosphonyl]-2-[8-(2-Hexyl-Cyclopropyl)-Octanal-1-Yl]-3-[Hexadecanal-1-Yl]-Glycerol

$$$$


name: SB5
definition_checksum: f000675988a7f5f90d45b1296dd5a1e4
format: sdf
definition:
SB5
  Mrv0541 02231217192D          

 23 26  0  0  0  0            999 V2000
    2.2184    3.0358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    1.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    1.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    2.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0692   -0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7315   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1440   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  2  0  0  0  0
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 18 19  2  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
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03980

> <SMILES>
NC1=NC(=CC=N1)C1=C(N=CN1CC1CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)

> <INCHI_KEY>
InChIKey=DFEYXQGDDCDXJK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.632012619503488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
309.138973742

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16FN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(cyclopropylmethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.9142332753333338

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
309.3408

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.379527978277917

> <JCHEM_PKA_STRONGEST_BASIC>
4.804110488644777

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
86.78450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(cyclopropylmethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03980

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole

$$$$


definition_checksum: fd9dbb3a363ef0aace9b37fc5edf2ba0
format: sdf
definition:
  Mrv0541 02231217192D          

 15 15  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  4 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>
DB03981

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h1,3,5,7H,2H2,(H,8,9)(H,10,11,12)/t3-,5-/m1/s1

> <INCHI_KEY>
InChIKey=SLBOXLMLDIGNGG-NQXXGFSBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.36325976316749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
239.993987922

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-4-hydroxy-3-(sulfooxy)-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-3.575141994376206

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MASS>
240.188

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0186766662525435

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.069726472869559

> <JCHEM_PKA_STRONGEST_BASIC>
-3.448958182823014

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
45.11370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R)-4-hydroxy-5-(sulfooxy)-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03981

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,4-Dideoxy-5-Dehydro-O2-Sulfo-Glucuronic Acid

$$$$


name: 794
definition_checksum: b5d406b88fc797a300caeed874b265bd
format: sdf
definition:
794
  Mrv0541 02231217192D          

 25 27  0  0  0  0            999 V2000
    1.3257    2.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    2.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    0.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    2.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467   -0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033   -1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257   -1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03982

> <SMILES>
OC(=O)C(=O)N(C1=CC=CC=C1C(O)=O)C1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)

> <INCHI_KEY>
InChIKey=WQWCUHJIERBOSM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.19055389883255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
335.079372531

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H13NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-carboxy-N-(naphthalen-1-yl)formamido]benzoic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.339634510333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
335.3102

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5028986340109904

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.518037399112767

> <JCHEM_PKA_STRONGEST_BASIC>
-6.664858419910513

> <JCHEM_POLAR_SURFACE_AREA>
94.91000000000001

> <JCHEM_REFRACTIVITY>
89.31580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-carboxy-N-(naphthalen-1-yl)formamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03982

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Compound 5, 2-(Naphthalen-1-Yl-Oxalyl-Amino)-Benzoicacid

$$$$


definition_checksum: bef5a1ad0865676246b9a3e23dad64f8
format: sdf
definition:
  Mrv0541 02231217192D          

 28 31  0  0  1  0            999 V2000
    7.2792    0.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -0.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115   -0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    0.7666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    0.1573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7495   -0.6290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5552   -0.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -1.0613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8312   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -1.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -2.1028    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -1.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -2.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    1.0516    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784    0.8856    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    1.6974    1.6811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    0.0658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    1.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 18 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03983

> <SMILES>
NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@@H](COP(O)(O)=O)C2=C3S[Mo](S)(=O)(=O)S2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O6PS2.Mo.2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;;1H2/q;+3;;;/p-3/t2-,3-,9+;;;;/m0..../s1

> <INCHI_KEY>
InChIKey=SQVSRPVEMXBYTQ-ZLGQENBPSA-K

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.63502177728731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
555.871793845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13MoN5O8PS3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.8498511644868822

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
554.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.229941166853442

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1962514317687116

> <JCHEM_PKA_STRONGEST_BASIC>
3.8376672387622865

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
106.60989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V)

$$$$


name: C4P
definition_checksum: 776d44adbf030b2e25b0b6850373e0f0
format: sdf
definition:
C4P
  Mrv0541 02231217192D          

 34 36  0  0  0  0            999 V2000
   -1.9028   -0.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    0.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -0.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -1.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.0536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4739   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -1.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -0.3589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9550   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.3589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -0.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884    0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    2.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -0.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -0.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 10  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 33  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
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 14 34  1  6  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03984

> <SMILES>
[H][C@@](CSCC1=CC=CC=C1)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)N1CCOCC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1

> <INCHI_KEY>
InChIKey=MWTQNXVXPLTHJB-YADHBBJMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.78802326261321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
455.187877121

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-{[(morpholin-4-yl)carbonyl]amino}-3-phenylpropanamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.1528888846666656

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MASS>
455.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.696544232652013

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.6759200802726

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0254012198867257

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
125.51580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-[(morpholin-4-yl)carbonylamino]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03984

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide

$$$$


