# compounds

definition_checksum: b64375812c8e2e75ed2a1ef5351bf01a
format: sdf
definition:
  Mrv0541 02231216592D          

 21 23  0  0  1  0            999 V2000
    1.5666   -2.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    0.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    3.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    2.5948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    1.6387    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
  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
  8 12  1  0  0  0  0
 13 12  1  6  0  0  0
  3 13  1  0  0  0  0
  6 13  1  0  0  0  0
  5 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03512

> <SMILES>
OC[C@@H]1O[C@H]([C@H]2O[V](O)(O)(=O)O[C@H]12)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O6.2H2O.O.V/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;;;;/h1-2,4,6-8,12H,3H2,(H,10,13,16);2*1H2;;/q-2;;;;+4/p-2/t4-,6+,7-,8+;;;;/m0..../s1

> <INCHI_KEY>
InChIKey=JSPAHXDHRUTBDP-VKTKOMAXSA-L

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.892754726013383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
342.998243667

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2O9V

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3aS,4R,6S,6aR)-2,2-dihydroxy-6-(hydroxymethyl)-2-oxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-2.1005

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
343.1411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.707455181753204

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.697152239151839

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9789813985263747

> <JCHEM_POLAR_SURFACE_AREA>
154.85999999999999

> <JCHEM_REFRACTIVITY>
56.7089

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uridine-2',3'-vanadate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03512

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-2',3'-Vanadate

$$$$


definition_checksum: 93763fd28b3ff3634232976b77fc183e
format: sdf
definition:
  Mrv0541 02231216592D          

 14 15  0  0  1  0            999 V2000
    2.3736   -2.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -2.3201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    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  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  4 11  4  0  0  0  0
  7 11  4  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03513

> <SMILES>
N[C@@H](Cc1cnc2cc[se]c12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6H,3,10H2,(H,12,13)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=APGIJMQOIHJFMC-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.90312795584979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
256.98292437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9N2O2Se

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{selenopheno[3,2-b]pyrrol-6-yl}propanoic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.4181423158021675

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
256.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3874232408792695

> <JCHEM_PKA_STRONGEST_BASIC>
9.277415233480765

> <JCHEM_POLAR_SURFACE_AREA>
76.21000000000001

> <JCHEM_REFRACTIVITY>
58.943599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{selenopheno[3,2-b]pyrrol-6-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03513

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-Amino-3-(4h-Selenolo[3,2-B]-Pyrrol-6-Yl)-Propionic Acid

$$$$


definition_checksum: 8d2722b259895e2b07070a1efaa2ae69
format: sdf
definition:
  Mrv0541 02231216592D          

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

> <DATABASE_ID>
DB03514

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

> <INCHI_KEY>
InChIKey=YOMSJEATGXXYPX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.986318446170838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
150.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethenyl-2-methoxyphenol

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.2487112966666665

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MASS>
150.1745

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.034622277956638

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89373168768089

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
44.18840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03514

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methoxy-4-Vinyl-Phenol

$$$$


name: EQU
definition_checksum: 0126e6b350cbf797d985d48492a3e165
format: sdf
definition:
EQU
  Mrv0541 02231216592D          

 21 24  0  0  0  0            999 V2000
    2.7894    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015    1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    0.4109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2712   -0.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7394   -0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    0.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510    0.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03515

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CCC1=C2C=CC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1

> <INCHI_KEY>
InChIKey=PDRGHUMCVRDZLQ-WMZOPIPTSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.106240961429478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
266.13067982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaen-14-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.299056170666667

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
266.3343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.584238089474

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.778880920403427

> <JCHEM_PKA_STRONGEST_BASIC>
-5.497017869942497

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.03559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaen-14-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03515

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Equilenin

$$$$


definition_checksum: f585c3998d27ef4dd167edf884b5b8b8
format: sdf
definition:
  Mrv0541 02231216592D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03517

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1

> <INCHI_KEY>
InChIKey=HGTBAIVLETUVCG-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.754159049968433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
105.001025094

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C3H5O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)acetate

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
0.39022891700000006

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MASS>
105.136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.36447528982951

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
35.961000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methylthio)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03517

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[Methylthio]Acetate

$$$$


definition_checksum: 6a37186bc53fc4c58c2b046b948aa996
format: sdf
definition:
  Mrv0541 02231216592D          

 10  9  0  0  1  0            999 V2000
    4.3164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    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
    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  5  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  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03518

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1

> <INCHI_KEY>
InChIKey=KJTLQQUUPVSXIM-ZCFIWIBFSA-M

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.144166132828989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
147.06573384

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C6H11O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3,5-dihydroxy-3-methylpentanoate

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.0933795586666666

> <ALOGPS_LOGS>
0.48

> <JCHEM_MASS>
147.1491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.950224499840974

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3846810662930205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.413404454395632

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
45.3485

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-mevalonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03518

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-Mevalonate

$$$$


definition_checksum: 8c133b64e511ac79dc87ce46f8ed8b6a
format: sdf
definition:
  Mrv0541 02231217002D          

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

> <DATABASE_ID>
DB03519

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=SNDPXSYFESPGGJ-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.508865801242544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
117.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminopentanoic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-1.8733752172778175

> <ALOGPS_LOGS>
0.26

> <JCHEM_MASS>
117.1463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7136746618065284

> <JCHEM_PKA_STRONGEST_BASIC>
9.526860379684686

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
29.622300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03519

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-Pentanoic Acid

$$$$


definition_checksum: 60fc9107dff5d1ece67d35b0b1231eec
format: sdf
definition:
  Mrv0541 02231217002D          

 11 12  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  6 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03520

> <SMILES>
Fc1nc(Cl)c2ncnc2n1

> <INCHI_IDENTIFIER>
InChI=1S/C5HClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H

> <INCHI_KEY>
InChIKey=QLDDUBUYKUFZGP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.883646273556142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
170.987376964

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5HClFN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-chloro-2-fluoropurine

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.3287157066666668

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MASS>
171.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8202890625033907

> <JCHEM_POLAR_SURFACE_AREA>
51.56

> <JCHEM_REFRACTIVITY>
39.052299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-2-fluoropurine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03520

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Chloro-2-Fluoropurine

$$$$


definition_checksum: 8eb84248bb786145b7835195acae4f86
format: sdf
definition:
  Mrv0541 02231217002D          

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

> <DATABASE_ID>
DB03522

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=VYJCBTPDYBSANG-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.43198551422347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
191.042987025

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-3.9683058664266024

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
191.1388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4822868552933204

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5123130760763859

> <JCHEM_PKA_STRONGEST_BASIC>
8.599793695197981

> <JCHEM_POLAR_SURFACE_AREA>
126.92000000000002

> <JCHEM_REFRACTIVITY>
37.3864

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-(carboxymethoxy)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03522

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aspartic Acid-4-Carboxymethyl Ester

$$$$


definition_checksum: 820739542544f7fabcd9084f1f4f37e0
format: sdf
definition:
  Mrv0541 02231217002D          

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

> <DATABASE_ID>
DB03523

> <SMILES>
CC1=C(N=C2C=CC(F)=CC2=C1C(O)=O)C1=CC=C(C=C1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)

> <INCHI_KEY>
InChIKey=PHEZJEYUWHETKO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.42921957489858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
375.107085139

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H15F2NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
6.2676096910000005

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MASS>
375.3675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3832228760908807

> <JCHEM_PKA_STRONGEST_BASIC>
0.7462509173862394

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
102.60990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03523

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Fluoro-2-(2'-Fluoro-1,1'-Biphenyl-4-Yl)-3-Methylquinoline-4-Carboxylic Acid

$$$$


definition_checksum: 65467cf5cd748e4b1228ea9cfb4fa9d7
format: sdf
definition:
  Mrv0541 02231217002D          

 43 46  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1434   -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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   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
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  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
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1662    0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7537   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9467    0.0045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  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
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  1  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
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  1  0  0  0
 28 41  2  0  0  0  0
 15 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03524

> <SMILES>
NCCCN1CCN(CCCNC(=O)C2=CC(NC(=O)CC3=CC=CS3)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25-,26+,27-,29-/m1/s1

> <INCHI_KEY>
InChIKey=ZIXIINLBMSXOQV-IOLXHVLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
67.78511776583642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
621.283234067

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H43N5O8S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-1.350439908333333

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
621.745

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.948565232232742

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.164657745555418

> <JCHEM_PKA_STRONGEST_BASIC>
10.174057824892145

> <JCHEM_POLAR_SURFACE_AREA>
190.07999999999996

> <JCHEM_REFRACTIVITY>
162.383

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03524

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-(2-Thiophen-2-Yl-Acetylamino)-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide

$$$$


name: 790
definition_checksum: 158924ab10bf635c31f4c5687bcba0ab
format: sdf
definition:
790
  Mrv0541 02231217002D          

 15 16  0  0  0  0            999 V2000
   -1.1714   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    0.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    1.6504    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    2.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03525

> <SMILES>
OP(O)(=O)OC1=C2NCCCC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)

> <INCHI_KEY>
InChIKey=NSJSAHCLJYVEDM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.768844840327475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
229.050394389

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12NO4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1,2,3,4-tetrahydroquinolin-8-yloxy)phosphonic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.4005643995810508

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
229.1696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.722666233726749

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1931446976706823

> <JCHEM_PKA_STRONGEST_BASIC>
4.013981715245046

> <JCHEM_POLAR_SURFACE_AREA>
78.78999999999999

> <JCHEM_REFRACTIVITY>
57.016200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrahydroquinolin-8-yloxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03525

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU79073

$$$$


name: AL9
definition_checksum: 24bd8bc1d92bba9c009f60ece2ef5d6a
format: sdf
definition:
AL9
  Mrv0541 02231217002D          

 22 23  0  0  0  0            999 V2000
    0.9552    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    4.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    3.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    3.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    3.6783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    2.3684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.9163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    1.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    0.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    0.2489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -3.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03526

> <SMILES>
COC1=CC=C(CNS(=O)(=O)C2=CC=C(S2)S(N)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

> <INCHI_KEY>
InChIKey=LRRAIRJIZOLGPR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.362196949212326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
362.006483638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O5S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.0882191689999998

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
362.445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.528670414696126

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.165590583042745

> <JCHEM_PKA_STRONGEST_BASIC>
-4.824794710990761

> <JCHEM_POLAR_SURFACE_AREA>
115.55999999999999

> <JCHEM_REFRACTIVITY>
81.77189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03526

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL5927

$$$$


definition_checksum: b02edcd99b0407f903b4ea74b4b12a50
format: sdf
definition:
  Mrv0541 02231217002D          

 19 21  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 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
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03528

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=OIRDTQYFTABQOQ-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.99465331960177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
267.096753929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-2.0909638716666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MASS>
267.2413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891216627250436

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003289052789

> <JCHEM_PKA_STRONGEST_BASIC>
4.9884408144871495

> <JCHEM_POLAR_SURFACE_AREA>
139.54000000000002

> <JCHEM_REFRACTIVITY>
63.195600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03528

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Beta-D-Xylofuranosyl-Adenine

$$$$


definition_checksum: e8904950c87e2d1896444e4a3c20c2b0
format: sdf
definition:
  Mrv0541 02231217002D          

 31 32  0  0  1  0            999 V2000
    0.8250    1.6500    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
   -0.8250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03530

> <SMILES>
O=C[C@@H](NC(=O)C(=N\OC(C)(C)C(O)=O)\C1=CSC(N)=N1)[C@@H]1SCC(=C)C(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11+/t8-,13+/m1/s1

> <INCHI_KEY>
InChIKey=VEHPZKIFULQYFS-BQFDAFGASA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27954225661964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
469.072589367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N5O7S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(1R)-1-[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.6321750595492314

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
469.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.191306540307818

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8360809401494214

> <JCHEM_PKA_STRONGEST_BASIC>
4.30332549465741

> <JCHEM_POLAR_SURFACE_AREA>
193.62999999999997

> <JCHEM_REFRACTIVITY>
109.92819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acylated ceftazidime

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03530

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acylated Ceftazidime

$$$$


definition_checksum: b2cf0d499ea803020ba32178e6f9140d
format: sdf
definition:
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 49 50  1  0  0  0  0
 15 51  1  0  0  0  0
 51 52  2  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
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
  6 58  1  0  0  0  0
 51 58  1  0  0  0  0
M  CHG  2   6   1  26  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03531

> <SMILES>
CC(C)C(=O)[N+]1=C2C(=O)NC(=O)N=C2N(C[C@@H](O)[C@@H](O)[C@H](O)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)C2=CC(C)=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N9O16P2/c1-12(2)29(47)40-16-6-14(4)13(3)5-15(16)38(27-21(40)28(46)37-31(48)36-27)7-17(41)22(43)18(42)8-53-57(49,50)56-58(51,52)54-9-19-23(44)24(45)30(55-19)39-11-35-20-25(32)33-10-34-26(20)39/h5-6,10-12,17-19,22-24,30,41-45H,7-9H2,1-4H3,(H4-,32,33,34,37,46,48,49,50,51,52)/t17-,18-,19+,22-,23+,24-,30-/m1/s1

> <INCHI_KEY>
InChIKey=VVZGWZAMSAFRNS-UUVTYHGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
78.5028705604438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
855.198999269

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H39N9O16P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(2R,3R,4R)-5-{[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-5-(2-methylpropanoyl)-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-5-ium

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-5.378295511789191

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
855.6396

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.670989866735672

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574637601315063

> <JCHEM_PKA_STRONGEST_BASIC>
4.98434384397656

> <JCHEM_POLAR_SURFACE_AREA>
366.9699999999999

> <JCHEM_REFRACTIVITY>
193.6622

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(2R,3R,4R)-5-{[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-5-(2-methylpropanoyl)-2,4-dioxo-3H-benzo[g]pteridin-5-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03531

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Flavin-Adenine Dinucleotide-N5-Isobutyl Ketone

$$$$


definition_checksum: a177fba0baf5f59a31c0c543ea61038a
format: sdf
definition:
  Mrv0541 02231217002D          

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

> <DATABASE_ID>
DB03532

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-30(20,21)3-31(22,23)29-32(24,25)26/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H2,24,25,26)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=GXTIEXDFEKYVGY-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
40.39560120020557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
521.011395223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N5O13P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-4.370899530292003

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
521.2076

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.073543968787284

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9037580892243464

> <JCHEM_PKA_STRONGEST_BASIC>
1.5149329136126397

> <JCHEM_POLAR_SURFACE_AREA>
285.5799999999999

> <JCHEM_REFRACTIVITY>
99.59349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03532

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphomethylphosphonic Acid Guanylate Ester

$$$$


definition_checksum: d36ac78c1a82309f647752be646870b4
format: sdf
definition:
  Mrv0541 02231217002D          

 10 11  0  0  0  0            999 V2000
   -0.0404   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03533

> <SMILES>
O=C1N[C@@H]2NC(=O)N[C@@H]2N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/t1-,2+

> <INCHI_KEY>
InChIKey=VPVSTMAPERLKKM-XIXRPRMCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.823309052586055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
142.049075456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3as,6as)-octahydroimidazo[4,5-d]imidazolidine-2,5-dione

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-1.6957821499999999

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
142.116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.863908862630053

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.689791639407053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6375797846598164

> <JCHEM_POLAR_SURFACE_AREA>
82.26

> <JCHEM_REFRACTIVITY>
29.4402

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycoluril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03533

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycoluril

$$$$


name: ZAM
definition_checksum: 35ab941162dcdb20a9715865d7d3fa9b
format: sdf
definition:
ZAM
  Mrv0541 02231217002D          

 28 30  0  0  0  0            999 V2000
   -1.0527    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    3.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    1.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    2.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    3.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    3.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -1.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -1.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -1.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  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
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03534

> <SMILES>
CN(CC1=C(N)C=CC(=C1)C(=O)N(C)CC1=CC2=C(C=CC=C2)N1C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3

> <INCHI_KEY>
InChIKey=AWTBJNJPBKTHEV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.27994703183484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
378.205576096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-[(N-methylacetamido)methyl]benzamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
1.5775156919999997

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
378.4674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.578826523171777

> <JCHEM_POLAR_SURFACE_AREA>
71.57

> <JCHEM_REFRACTIVITY>
112.91740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-methyl-3-[(N-methylacetamido)methyl]-N-[(1-methylindol-2-yl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide

$$$$


name: ZPR
definition_checksum: eaeb97d1dae9e92d18b40b49d259778d
format: sdf
definition:
ZPR
  Mrv0541 02231217002D          

 26 28  0  0  0  0            999 V2000
    2.3695    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    1.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -0.0282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0369   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -0.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044   -0.8103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3906   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   -1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -0.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    0.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    0.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    2.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -1.0195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03535

> <SMILES>
[H][C@]1(CCCN1C(=O)[C@]1([H])CCCN1C(=O)OCC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=ORZXYSPOAVJYRU-HOTGVXAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.44800711936165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
330.157957202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (2S)-2-{[(2S)-2-formylpyrrolidin-1-yl]carbonyl}pyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.4340954473333327

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
330.3783

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.2547522040618

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.369029315031248

> <JCHEM_PKA_STRONGEST_BASIC>
-3.966001816223755

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
87.92750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Z-pro-prolinal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03535

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Z-Pro-Prolinal

$$$$


name: ZRA
definition_checksum: f82157f57e6b2fec36a198ea38f70626
format: sdf
definition:
ZRA
  Mrv0541 02231217002D          

 29 29  0  0  0  0            999 V2000
    0.6950    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    2.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -0.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3675   -0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -1.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550   -2.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550   -0.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -1.5030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6950   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    0.6404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -0.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -0.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -2.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  6  0  0  0
  9 28  1  1  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
 14 16  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 29  1  1  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03536

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N5O4/c1-12(13(2)24)22-16(25)15(9-6-10-21-17(19)20)23-18(26)27-11-14-7-4-3-5-8-14/h3-5,7-8,12,15,17,21H,6,9-11,19-20H2,1-2H3,(H,22,25)(H,23,26)/t12-,15-/m0/s1

> <INCHI_KEY>
InChIKey=SLLMMFWUJVANSC-WFASDCNBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.22816452216945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
379.221954441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H29N5O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-4-[(diaminomethyl)amino]-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}butyl]carbamate

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
0.35199265433333216

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
379.454

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.917095440750675

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.845971026649742

> <JCHEM_PKA_STRONGEST_BASIC>
6.709749811120552

> <JCHEM_POLAR_SURFACE_AREA>
148.57

> <JCHEM_REFRACTIVITY>
100.65009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1S)-4-[(diaminomethyl)amino]-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}butyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03536

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzoyl-Arginine-Alanine-Methyl Ketone

$$$$


definition_checksum: 572636ffc05a28b532bc3a2b05a4f8a3
format: sdf
definition:
  Mrv0541 02231217002D          

 22 23  0  0  1  0            999 V2000
    2.7512   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -6.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431   -2.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.8262    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
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  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
  9 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03537

> <SMILES>
N[C@H](CO)[C@H]1N[C@@H](CC2=CC=C(O)C=C2)C(=O)N1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-4,10-11,13,16,18-19H,5-7,15H2,(H,20,21)/t10-,11+,13+/m1/s1

> <INCHI_KEY>
InChIKey=IOOVFQXJDCDSOE-MDZLAQPJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.652244437260364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
309.132470733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19N3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,4S)-2-[(1S)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-3.2137315487278983

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
309.3178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.517998631537639

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4667280818465973

> <JCHEM_PKA_STRONGEST_BASIC>
8.006355652872776

> <JCHEM_POLAR_SURFACE_AREA>
136.12

> <JCHEM_REFRACTIVITY>
76.2529

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4S)-2-[(1S)-1-amino-2-hydroxyethyl]-4-[(4-hydroxyphenyl)methyl]-5-oxoimidazolidin-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03537

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(4-Hydroxy-Benzyl)-2-(2-Hydroxy-1-Methyl-Ethyl)-5-Oxo-Imidazolidin-1-Yl]-Acetic Acid

$$$$


definition_checksum: 3f1691164e1bc2572ed6b1229492ff45
format: sdf
definition:
  Mrv0541 02231217002D          

 14 15  0  0  1  0            999 V2000
    0.2076   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0404   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0146    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.4595    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
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  3 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03539

> <SMILES>
OC[C@H]1[C@H](O)[C@@H](O)[C@H]2N=C(O[C@@H]12)N=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4+,5-,6-,7-/m0/s1

> <INCHI_KEY>
InChIKey=YJMIXNAZGREWGZ-REQIZBSHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.909345726475287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
200.079706882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4S,5S,6S,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-2.149448662

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
200.1919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.592749712012264

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.121336012637247

> <JCHEM_PKA_STRONGEST_BASIC>
2.6600722487713844

> <JCHEM_POLAR_SURFACE_AREA>
94.64

> <JCHEM_REFRACTIVITY>
44.9534

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4S,5S,6S,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03539

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose

$$$$


definition_checksum: feb3b049b35c065c68cf2153f0a2bd15
format: sdf
definition:
  Mrv0541 02231217002D          

  8  9  0  0  1  0            999 V2000
   -0.4595   -2.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  4  8  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03540

> <SMILES>
O=C1C[C@@H]2CC[C@H]1C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m1/s1

> <INCHI_KEY>
InChIKey=KPMKEVXVVHNIEY-RITPCOANSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.187542995689192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
110.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R)-bicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.4099050716666668

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MASS>
110.1537

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4164068106455225

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.967299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norcamphor

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03540

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Norcamphor

$$$$


name: CB3
definition_checksum: 3844124e96dbd19898315dccf9698a2f
format: sdf
definition:
CB3
  Mrv0541 02231217002D          

 36 38  0  0  0  0            999 V2000
   -4.5072   -1.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361   -1.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217   -0.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    0.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -0.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    2.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    1.3291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0665    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809    1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099    1.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    2.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    2.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493   -1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    0.7451    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  3  1  0  0  0  0
  2  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 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 24 36  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03541

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(CC#C)CC1=CC=C2NC(N)=NC(=O)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=LTKHPMDRMUCUEB-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.79945375611061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
477.164833493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H23N5O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.0194110985245455

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
477.4693

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2001681615025275

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2435440475417985

> <JCHEM_PKA_STRONGEST_BASIC>
1.0165776049974153

> <JCHEM_POLAR_SURFACE_AREA>
174.41999999999996

> <JCHEM_REFRACTIVITY>
127.72069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03541

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
10-Propargyl-5,8-Dideazafolic Acid

$$$$


definition_checksum: 50b82a7e8cad03090b9389e856461146
format: sdf
definition:
  Mrv0541 02231217002D          

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

> <DATABASE_ID>
DB03542

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4+,5-,6-

> <INCHI_KEY>
InChIKey=INAPMGSXUVUWAF-CDRYSYESSA-L

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.986188507906913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
258.014068462

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C6H11O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-3.9055756833333333

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MASS>
258.1199

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.19411178891901

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1625722061585537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645813019693807

> <JCHEM_POLAR_SURFACE_AREA>
173.57

> <JCHEM_REFRACTIVITY>
44.4045

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03542

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Myo-Inositol-1-Phosphate

$$$$


definition_checksum: 4ec323c5dcfd7e86f9a2131a0de0ac23
format: sdf
definition:
  Mrv0541 02231217002D          

 23 23  0  0  1  0            999 V2000
    0.0000   -2.4750    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 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
   -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
   -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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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 C   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
    3.5724   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.5230    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  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
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03543

> <SMILES>
O[C@@H](CNC1=CC=CC=C1C(O)=O)[C@@H](O)[C@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10+,11+/m0/s1

> <INCHI_KEY>
InChIKey=AULMJMUNCOBRHC-HBNTYKKESA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.31050916698331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
351.071917691

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18NO9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]amino}benzoic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.558150760233846

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
351.2464

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.672907319471799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.74955460565001

> <JCHEM_PKA_STRONGEST_BASIC>
1.1424551903530482

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
78.56070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2S,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]amino}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03543

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(O-Carboxy-Phenylamino)-1-Deoxy-D-Ribulose-5-Phosphate

$$$$


definition_checksum: c076ec07bcc6c03a941d97b54aede878
format: sdf
definition:
  Mrv0541 02231217002D          

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

> <DATABASE_ID>
DB03544

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=MNEMQJJMDDZXRO-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.247714722022025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
200.986079573

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8NO5PS

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.044373202814537

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
201.138

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3665553668392145

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5043312744733894

> <JCHEM_PKA_STRONGEST_BASIC>
9.897232629610398

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000002

> <JCHEM_REFRACTIVITY>
39.5232

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-phosphocysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03544

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Phosphocysteine

$$$$


definition_checksum: 08649d628ef8e98ad8465b1f4e430c1b
format: sdf
definition:
  Mrv0541 02231217012D          

 38 39  0  0  1  0            999 V2000
    0.0257    1.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    0.2254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9612   -0.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8967   -1.1248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -1.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6494   -2.2050    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
    1.5849   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.5552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5203   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -4.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -5.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -5.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -5.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -6.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -7.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -7.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -8.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8967   -8.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -9.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849  -10.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -9.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -9.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -7.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -3.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -2.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -3.0986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.8514    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -1.9349    0.0000 F   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
   -0.4420   -0.3146    0.0000 N   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
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  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  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 10 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03546

> <SMILES>
N[C@@H]1N[C@H](N)[C@@H](CCC[C@@H](C2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)(O)C(F)(F)F)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16+,20-/m1/s1

> <INCHI_KEY>
InChIKey=KOLDLUFBEMUZIM-WUAYEBGVSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.657484702252134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
549.204647576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30F3N5O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({4-[(3S)-6-[(2R,4S,5R)-2,4-diamino-6-oxo-1,3-diazinan-5-yl]-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-3.7524304466090634

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
549.4975

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6638635552713037

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.842378726828636

> <JCHEM_PKA_STRONGEST_BASIC>
7.329933086032235

> <JCHEM_POLAR_SURFACE_AREA>
237.32999999999996

> <JCHEM_REFRACTIVITY>
122.56399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-CF3C(OH)2-ddacthf

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03546

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
10-CF3C(OH)2-DDACTHF

$$$$


definition_checksum: bbba9dfca233bde954df2bf4dc2746e5
format: sdf
definition:
  Mrv0541 02231217012D          

 16 16  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  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
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 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
    0.1842    1.8695    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  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
  7 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03548

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4+,5+,6-,8+/m0/s1

> <INCHI_KEY>
InChIKey=NNLZBVFSCVTSLA-JDSYOCTRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.04033183303801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
238.068867424

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-2.6455673833333333

> <ALOGPS_LOGS>
0.41

> <JCHEM_MASS>
238.192

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.111294812920784

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.890134275479364

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745201549719393

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
46.7176

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03548

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Deoxy-D-Manno-Oct-2-Ulosonic Acid

$$$$


name: BNI
definition_checksum: 8799a4d411ebdc55e0a6d752868b9006
format: sdf
definition:
BNI
  Mrv0541 02231217012D          

 28 30  0  0  0  0            999 V2000
    1.4557   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -0.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4223    0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    0.7234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0098    0.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3424    2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    1.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -0.4327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -1.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -1.7471    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7426   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -2.5721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6269    0.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    1.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  1  0  0  0
  9 13  1  0  0  0  0
  9 28  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  2  23   1  25  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03549

> <SMILES>
[H][C@@]1(CCCCC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)SC[C@]2([H])NC(=O)N[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1

> <INCHI_KEY>
InChIKey=PORZMUYPQKOFQY-YDHLFZDLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.12917207041545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
364.120525838

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(4-nitrophenyl)pentanamide

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.6937097350000003

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
364.419

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.571737044527527

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.06882149727242

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8548897192391611

> <JCHEM_POLAR_SURFACE_AREA>
116.04999999999998

> <JCHEM_REFRACTIVITY>
95.65289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(4-nitrophenyl)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03549

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biotinyl P-Nitroaniline

$$$$


definition_checksum: a29f936017d4fc05ff77ad180a2c96aa
format: sdf
definition:
  Mrv0541 02231217012D          

 24 25  0  0  1  0            999 V2000
   -4.2838    2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    2.2345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    1.7852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7045    1.5717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9900    1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    1.5717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5823    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.9883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    0.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9881    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -0.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    0.2964    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  6  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  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  5 20  1  1  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03550

> <SMILES>
CC1(C)S[C@H]2[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N2[C@@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9+,11-/m0/s1

> <INCHI_KEY>
InChIKey=MIFYHUACUWQUKT-QSKNDCFUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.562296013411256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
359.115106109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-3.392871228071018

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
359.398

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6128313114296255

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8342174168758558

> <JCHEM_PKA_STRONGEST_BASIC>
9.225159562426414

> <JCHEM_POLAR_SURFACE_AREA>
150.03

> <JCHEM_REFRACTIVITY>
83.05089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopenicillin N

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03550

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isopenicillin N

$$$$


definition_checksum: 27ef64a425705f1a68838427e1644bfd
format: sdf
definition:
  Mrv0541 02231217012D          

 19 21  0  0  1  0            999 V2000
   -3.7205    2.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    1.5931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5410    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    0.7861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2867    0.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -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  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 10  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03551

> <SMILES>
OC[C@H]1CN(CC2=CN[C@@H]3[C@H]2N=CNC3=O)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+,10+,11-/m1/s1

> <INCHI_KEY>
InChIKey=WFVGWLHAOKEIOJ-VPOLOUISSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.59478424879402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
266.137890462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H18N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,7aS)-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4H,4aH,5H,7aH-pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-2.8831162826666663

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
266.2963

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.426101119358254

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.057970655384818

> <JCHEM_PKA_STRONGEST_BASIC>
8.238409397241048

> <JCHEM_POLAR_SURFACE_AREA>
97.19

> <JCHEM_REFRACTIVITY>
67.58169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,7aS)-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4aH,5H,7aH-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03551

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4'-Deaza-1'-Aza-2'-Deoxy-1'-(9-Methylene)-Immucillin-H, (3r,4r)-N-[9-Deazahypoxanthin-9-Yl)Methyl]-4-Hydroxymethyl-Pyrrolidin-3-Ol

$$$$


definition_checksum: 4d77a79e393f986a3dadcdcbe4e364ae
format: sdf
definition:
  Mrv0541 02231217012D          

 13 13  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03552

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=JZKXXXDKRQWDET-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.126926892536638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
181.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-1.4885992058454256

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
181.1885

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.753488892788807

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.002030221886422

> <JCHEM_PKA_STRONGEST_BASIC>
9.135851491966235

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
47.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyphenylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03552

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Meta-Tyrosine

$$$$


definition_checksum: 9f1d4f6f01ca0639f5fb591471945929
format: sdf
definition:
  Mrv0541 02231217012D          

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

> <DATABASE_ID>
DB03553

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.16920185186598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
132.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanedioic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
0.04608569766666663

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MASS>
132.1146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5589990451010864

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7599502336940396

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
28.137999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutaric Acid

$$$$


definition_checksum: cee3fb44853fe8fc5ff30386a313d9ad
format: sdf
definition:
  Mrv0541 02231217012D          

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

> <DATABASE_ID>
DB03554

> <SMILES>
IC1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

> <INCHI_KEY>
InChIKey=KSNXJLQDQOIRIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.654516345734898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
237.92392077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H3IN2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.13039445200000005

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
237.9833

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.4768515804343

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.141249641712795

> <JCHEM_PKA_STRONGEST_BASIC>
-6.633152142177709

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
39.31830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-iodouracil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03554

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Iodouracil

$$$$


definition_checksum: 721398877d4487078382e724d6c880aa
format: sdf
definition:
  Mrv0541 02231217012D          

 28 31  0  0  1  0            999 V2000
   -2.6462   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 18 24  4  0  0  0  0
 24 25  4  0  0  0  0
 16 25  4  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  15  -1  28   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03555

> <SMILES>
C[C@@H]1CCCC[C@H]1OC1=CC=CC(c2nc3cc(F)c(cc3n2)C(N)=[NH2+])=C1[O-]

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.09201096468195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.172679173

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22FN4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-6-fluoro-1,3-benzodiazol-2-yl}-6-{[(1R,2R)-2-methylcyclohexyl]oxy}benzen-1-olate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
4.083969693559265

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
381.4234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.965326457958344

> <JCHEM_PKA_STRONGEST_BASIC>
8.357149293058708

> <JCHEM_POLAR_SURFACE_AREA>
109.68

> <JCHEM_REFRACTIVITY>
136.66570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-6-fluoro-1,3-benzodiazol-2-yl}-6-{[(1R,2R)-2-methylcyclohexyl]oxy}benzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_11092

$$$$


definition_checksum: 79f752958dc891f6ed471a921a0c25af
format: sdf
definition:
  Mrv0541 02231217012D          

 27 26  0  0  0  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03556

> <SMILES>
CCOCCOCCOCCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3

> <INCHI_KEY>
InChIKey=CUDPPTPIUWYGFI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
47.774508928310276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
398.251582814

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H38O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.5375731806666673

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
398.4889

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
94.07000000000002

> <JCHEM_REFRACTIVITY>
101.3579

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400

$$$$


definition_checksum: 8cad98a828d11d67c58c121251089a10
format: sdf
definition:
  Mrv0541 02231217012D          

 57 58  0  0  1  0            999 V2000
    5.0013  -11.1375    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -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
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  1  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
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -7.9480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -9.3770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -7.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 O   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
   16.4328  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    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
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3072  -13.5020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1322  -12.0730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -13.2000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0216  -13.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8466  -12.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  1  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  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 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
 18 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03557

> <SMILES>
NC(=O)[C@@H](CS)NC(=O)CCCCCNC(=O)[C@@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23-,24-/m1/s1

> <INCHI_KEY>
InChIKey=JNKZDIBIDJQPGC-WXFUMESZSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
78.27748807936345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
873.183292957

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H41F4N5O13P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(1R)-1-[(5-{[(1S)-1-carbamoyl-2-sulfanylethyl]carbamoyl}pentyl)carbamoyl]-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-3-(2-{4-[difluoro(phosphono)methyl]phenyl}acetamido)propanoic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-0.7748494620000002

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MASS>
873.7

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
0.7919434037922617

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.1900069156289126

> <JCHEM_PKA_STRONGEST_BASIC>
-9.632302788707676

> <JCHEM_POLAR_SURFACE_AREA>
311.84999999999997

> <JCHEM_REFRACTIVITY>
194.36440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(1R)-1-[(5-{[(1S)-1-carbamoyl-2-sulfanylethyl]carbamoyl}pentyl)carbamoyl]-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-3-(2-{4-[difluoro(phosphono)methyl]phenyl}acetamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03557

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{1-[5-(1-Carbamoyl-2-Mercapto-Ethylcarbamoyl)-Pentylcarbamoyl]-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethyl}-3-{2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Acetylamino}-Succinamic Acid

$$$$


definition_checksum: dbbe7671c8c9b9af1bd8394da8e7cdd6
format: sdf
definition:
  Mrv0541 02231217012D          

 34 35  0  0  1  0            999 V2000
   -4.0197    3.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    2.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    0.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -1.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4534   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  2  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
    4.2868    1.6500    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03558

> <SMILES>
OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m1/s1

> <INCHI_KEY>
InChIKey=SRAHBOKVSSZEHQ-CABCVRRESA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.04197217789088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
499.126064725

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25N3O10S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.9779915180000007

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
499.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2931642641427015

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5803339816964055

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2710179202200997

> <JCHEM_POLAR_SURFACE_AREA>
207.47999999999996

> <JCHEM_REFRACTIVITY>
114.22709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03558

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sp-876

$$$$


definition_checksum: 327060dca559050d8dde9f65a94b904d
format: sdf
definition:
  Mrv0541 02231217012D          

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

> <DATABASE_ID>
DB03559

> <SMILES>
O=CNC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)

> <INCHI_KEY>
InChIKey=SWGXDLRCJNEEGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.436237626750293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
127.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-cyclohexylformamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.9439595613333335

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MASS>
127.1842

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.447375199051702

> <JCHEM_PKA_STRONGEST_BASIC>
0.09265071582334106

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
35.8863

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexylformamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03559

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclohexylformamide

$$$$


definition_checksum: bba6c5f9bc87e417eb48ddb82867e3b1
format: sdf
definition:
  Mrv0541 02231217012D          

  9  9  0  0  0  0            999 V2000
    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  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
  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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03560

> <SMILES>
OC1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

> <INCHI_KEY>
InChIKey=RGHHSNMVTDWUBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.97508821327089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzaldehyde

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.382182839

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MASS>
122.1213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.320724001562799

> <JCHEM_PKA_STRONGEST_BASIC>
-7.095242156206047

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.6229

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-hydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03560

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P-Hydroxybenzaldehyde

$$$$


definition_checksum: 107282d7522917ff134dadf42f059189
format: sdf
definition:
  Mrv0541 02231217012D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
  1  6  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03561

> <SMILES>
C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

> <INCHI_KEY>
InChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.066808858957945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
84.093900384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexane

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.66741199

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
84.1595

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
27.605999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03561

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclohexane

$$$$


definition_checksum: eed7d5271038ed496d8d94d2dab6c292
format: sdf
definition:
  Mrv0541 02231217012D          

 16 17  0  0  1  0            999 V2000
    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
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03562

> <SMILES>
OC[C@H]1O[C@@H](C[C@@H]1O)N1CCC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/t5-,6+,8-/m0/s1

> <INCHI_KEY>
InChIKey=XMJRLEURHMTTRX-BBVRLYRLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.112339432813002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
230.090271568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.66

> <JCHEM_LOGP>
-1.87252081

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MASS>
230.2179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.911935299113729

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.63524670551972

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978073753581284

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
50.8311

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrodeoxyuridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03562

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrahydrodeoxyuridine

$$$$


definition_checksum: 341c4c7256fa17c3e7e64a7fbcf2ed99
format: sdf
definition:
  Mrv0541 02231217012D          

 14 13  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   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 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03563

> <SMILES>
CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3

> <INCHI_KEY>
InChIKey=BGHCVCJVXZWKCC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.0802254794408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
198.23475096

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H30

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetradecane

> <ALOGPS_LOGP>
7.70

> <JCHEM_LOGP>
6.687687212666666

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MASS>
198.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.2162

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetradecane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03563

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetradecane

$$$$


definition_checksum: 10d44a88b18ffb0c6fad061d028782e1
format: sdf
definition:
  Mrv0541 02231217012D          

  8  7  0  0  1  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  2  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 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  6  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03564

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1

> <INCHI_KEY>
InChIKey=SVTBMSDMJJWYQN-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.54269292770783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
118.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-2-methylpentane-2,4-diol

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.03499262399999985

> <ALOGPS_LOGS>
0.14

> <JCHEM_MASS>
118.1742

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.863892389843322

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122618562424375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5485532283457237

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
32.894800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2,4-pentanediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03564

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4r)-2-Methylpentane-2,4-Diol

$$$$


definition_checksum: 70801949aeee7b4b41c7aae268fc26a8
format: sdf
definition:
  Mrv0541 02231217012D          

 31 30  0  0  1  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6158    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    7.7783    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   15.5052    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   10.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   17.4572    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    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
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03565

> <SMILES>
CCCCCCCCOC[C@@H](CO[P@](O)(=O)OCCN)O[P@@](O)(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m0/s1

> <INCHI_KEY>
InChIKey=RCCNUBYROFOKAU-FQEVSTJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.963718651492265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
489.262040445

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H45NO8P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-(octyloxy)propan-2-yl]oxy}(heptyl)phosphinic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.33811878312427

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
489.5207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.903745795190134

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7532822193894755

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336632064

> <JCHEM_POLAR_SURFACE_AREA>
137.54

> <JCHEM_REFRACTIVITY>
122.04929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-1-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-3-(octyloxy)propan-2-yl]oxy(heptyl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03565

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine

$$$$


definition_checksum: 86f04698e1989933f08964efde1c21a1
format: sdf
definition:
  Mrv0541 02231217012D          

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

> <DATABASE_ID>
DB03566

> <SMILES>
NCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2

> <INCHI_KEY>
InChIKey=ATHGHQPFGPMSJY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.802478340004217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
145.157897623

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H19N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminobutyl)(3-aminopropyl)amine

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.1495639400000002

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MASS>
145.2459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.896730524078121

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
44.968399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spermidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03566

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Spermidine

> <SYNONYMS>
1,5,10-Triazadecane; 4-Azaoctane-1,8-diamine; N-(3-aminopropyl)butane-1,4-diamine

$$$$


definition_checksum: 6d66bb1e2fb5c6f0544cbd27e2420f62
format: sdf
definition:
  Mrv0541 02231217012D          

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

> <DATABASE_ID>
DB03567

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
InChIKey=OVRNDRQMDRJTHS-JAJWTYFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.03656445486596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
221.089937217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.220574411666667

> <ALOGPS_LOGS>
0.06

> <JCHEM_MASS>
221.2078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.811681816701025

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.604129514800581

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7815744979932194

> <JCHEM_POLAR_SURFACE_AREA>
119.25000000000001

> <JCHEM_REFRACTIVITY>
47.024699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-D-allosamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03567

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetyl-2-Deoxy-2-Amino-Galactose

$$$$


definition_checksum: c0aa7784e2dd188a4afdfd72a479fa57
format: sdf
definition:
  Mrv0541 02231217012D          

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

> <DATABASE_ID>
DB03568

> <SMILES>
CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

> <INCHI_KEY>
InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.216958179758743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
88.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.9217587976666666

> <ALOGPS_LOGS>
0.43

> <JCHEM_MASS>
88.1051

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.907922196332106

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
21.8716

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03568

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Butanoic Acid

$$$$


definition_checksum: 35e24837b011c77f8a478c57063898fa
format: sdf
definition:
  Mrv0541 02231217012D          

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

> <DATABASE_ID>
DB03569

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4-,6-/m0/s1

> <INCHI_KEY>
InChIKey=IAKKJSVSFCTLRY-KNCIQQCDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.91229412952293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
176.032087988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-1.8733359183333338

> <ALOGPS_LOGS>
0.07

> <JCHEM_MASS>
176.1241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.261990854992206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2991147355453143

> <JCHEM_PKA_STRONGEST_BASIC>
-3.454317706835538

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
36.1518

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,6S)-4,5,6-trihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03569

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,5-Dehydro-L-Iduronic Acid

$$$$


definition_checksum: 43497e0866a6bfdf1cf5fe25d5ba6776
format: sdf
definition:
  Mrv0541 02231217012D          

  8  7  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03570

> <SMILES>
C[N+](CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1

> <INCHI_KEY>
InChIKey=DRDCQJADRSJFFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.41495984638697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
122.081718255

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C4H12NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(hydroxymethyl)(methyl)azanium

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-5.712170359805079

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MASS>
122.143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.370299534011796

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.839708085577337

> <JCHEM_PKA_STRONGEST_BASIC>
-3.972418846554091

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
39.20709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(hydroxymethyl)(methyl)azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03570

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tris-Hydroxymethyl-Methyl-Ammonium

$$$$


name: 45P
definition_checksum: c855166dc3dc4d69fdf8a577a9b23dec
format: sdf
definition:
45P
  Mrv0541 02231217012D          

 29 32  0  0  0  0            999 V2000
    3.9962   -0.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -1.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -2.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682   -0.8269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   -0.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542   -0.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -0.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    4.2215    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    2.7925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    2.0781    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 11  2  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
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03571

> <SMILES>
NC1=NC2=NN(N=C2C(O)=N1)C1=CC(=CC=C1)C(=O)NCC1=CC(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)

> <INCHI_KEY>
InChIKey=JMQTXEWNXSPEKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.53771471743663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
429.050778109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13Cl2N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(3,5-dichlorophenyl)methyl]benzamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.357999999999999

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
430.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.949691073360619

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.593113003004463

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0182884458915575

> <JCHEM_POLAR_SURFACE_AREA>
131.84

> <JCHEM_REFRACTIVITY>
122.74899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl}-N-[(3,5-dichlorophenyl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03571

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-Amino-7-Hydroxy-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)-Benzamide

$$$$


name: FR3
definition_checksum: 609e5fb29191dd71a5ff54ce272e4336
format: sdf
definition:
FR3
  Mrv0541 02231217022D          

 24 26  0  0  0  0            999 V2000
   -2.3611    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -0.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    0.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.1834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8929    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986    0.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03572

> <SMILES>
[H][C@](CO)(CCC1=CC=CC2=C1C=CC=C2)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=URGFTPMACWKJKU-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.45468592765515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
309.147726867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19N3O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.1317872806666665

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
309.3624

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.04038406116096

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.89889610030249

> <JCHEM_PKA_STRONGEST_BASIC>
3.5301115972195074

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
88.99720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03572

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR230513

$$$$


name: R99
definition_checksum: 6cb4369a89ec6a3beabaf08e2b3ee14e
format: sdf
definition:
R99
  Mrv0541 02231217022D          

 28 28  0  0  0  0            999 V2000
   -4.0071    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    2.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597    0.6051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3515   -0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    1.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124   -0.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -0.3413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5650   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -3.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.2265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    1.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398    0.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -0.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 27  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  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
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03573

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=KVZMXOVSHIMGNA-CVEARBPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.794741798373686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
364.199822016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxy-3-{[(1R)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.4783861703333327

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
364.436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.426999278419292

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9988634428206193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.381922424291352

> <JCHEM_POLAR_SURFACE_AREA>
115.72999999999999

> <JCHEM_REFRACTIVITY>
96.53369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-hydroxy-3-{[(1R)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03573

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
WRR-99

$$$$


definition_checksum: 7dc856860d623c0d22d7f7d0250a7464
format: sdf
definition:
  Mrv0541 02231217022D          

 51 56  0  0  1  0            999 V2000
    1.6210    2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.7511    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    0.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1488   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -1.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1854   -2.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -2.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776   -0.4003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979    0.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    1.3477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8747    1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094    0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    2.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775    2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    3.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    2.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    2.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    1.6599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2415    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236    3.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    3.1892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    2.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    0.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616    0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -0.6282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3553   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    1.5372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780    0.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472   -1.2011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -2.3111    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  4 36  1  0  0  0  0
 28 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  4 48  1  0  0  0  0
 40 49  1  1  0  0  0
 49 50  1  0  0  0  0
 10 50  1  6  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03574

> <SMILES>
CC1=[O][Fe]2345ON1CCC[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CCCN(O2)C(C)=[O]3)NC(=O)[C@@H](CCCN(O4)C(C)=[O]5)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22+;/m1./s1

> <INCHI_KEY>
InChIKey=FNBCUYMSQPYITB-WESVPMFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
71.63998876898992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
770.240799672

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H44FeN9O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,14S,20R,23R)-14-(hydroxymethyl)-3,28,31-trimethyl-2$l^{3},29$l^{3},30$l^{3},36,37,40-hexaoxa-4,9,12,15,18,21,27,32,38-nonaaza-1-ferrahexacyclo[18.9.6.2^{8,23}.1^{1,4}.1^{1,27}.1^{1,32}]tetraconta-2,28,30-triene-10,13,16,19,22,39-hexone

> <ALOGPS_LOGP>
-1.58

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MASS>
770.546

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
334.65999999999997

> <JCHEM_REFRACTIVITY>
199.4719

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ferricrocin-iron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03574

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ferricrocin-Iron

$$$$


definition_checksum: 43c40ca4823ba69a3a4c9ed86600cabd
format: sdf
definition:
  Mrv0541 02231217022D          

 23 23  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 P   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
   -1.7309    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
  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
  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03576

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=IZWQBQLGLAKRMN-GMSGAONNSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.496308193559443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
350.087902106

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19N2O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-5.251253701322665

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
350.2616

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9428055055870237

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0000197330402045

> <JCHEM_PKA_STRONGEST_BASIC>
9.514315759869334

> <JCHEM_POLAR_SURFACE_AREA>
169.44

> <JCHEM_REFRACTIVITY>
77.95129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03576

> <DRUG_GROUPS>
experimental

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

$$$$


name: 2BF
definition_checksum: 46851e9e633b0fe0676dfefe58d9173d
format: sdf
definition:
2BF
  Mrv0541 02231217022D          

 20 21  0  0  0  0            999 V2000
   -1.8219   -1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.3150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7505   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    1.1400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    1.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    1.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    1.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    0.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  6  0  0  0
  7 20  1  6  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03577

> <SMILES>
[H][C@](NCC1=CC=CC=C1)(C1=CC=CC=C1)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=SLMGIUOAZCYKPE-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.98344068602704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
277.086779895

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16NO3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(R)-(benzylamino)(phenyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.91378223459712

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
277.2555

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.234861112968847

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7217127901923037

> <JCHEM_PKA_STRONGEST_BASIC>
6.36094008941204

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
74.33000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(benzylamino)(phenyl)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Benzyl-Aminobenzyl-Phosphonic Acid

$$$$


definition_checksum: b0d1a7a0dea3dc3ba100a4a67fd65faa
format: sdf
definition:
  Mrv0541 02231217022D          

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

> <DATABASE_ID>
DB03578

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)

> <INCHI_KEY>
InChIKey=FPOLWERNILTNDK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.737823585645508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
87.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopropanamide

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.7410686603333332

> <ALOGPS_LOGS>
0.28

> <JCHEM_MASS>
87.0773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.77517310913285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.981679616155008

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
19.8119

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyruvamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03578

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyruvamide

$$$$


definition_checksum: cdcb188b78f6dbbc7f702c86db7aa025
format: sdf
definition:
  Mrv0541 02231217022D          

 22 23  0  0  1  0            999 V2000
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    5.5902    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    5.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03579

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

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

> <INCHI_KEY>
InChIKey=NNRZSZJOQKAGTO-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.33472714553603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
333.072586393

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16N3O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.3569036101481307

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MASS>
333.2344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.36578111936986

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7413962069711855

> <JCHEM_PKA_STRONGEST_BASIC>
7.988637265720853

> <JCHEM_POLAR_SURFACE_AREA>
150.24

> <JCHEM_REFRACTIVITY>
73.3403

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03579

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: df5ad4bb2474d4c64ec3fb45bc3bb761
format: sdf
definition:
  Mrv0541 02231217022D          

 16 15  0  0  1  0            999 V2000
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03581

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1

> <INCHI_KEY>
InChIKey=VFRROHXSMXFLSN-KCDKBNATSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.65854914105718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
260.029718526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O9P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-3.6919265943333333

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
260.1358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517717590349464

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919091577092733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5395055510957123

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.2185

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03581

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glucose-6-Phosphate

$$$$


definition_checksum: 037bd782aa702130ce345a2c1dbd365e
format: sdf
definition:
  Mrv0541 02231217022D          

 16 15  0  0  1  0            999 V2000
    4.2355    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
 11 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03582

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=VWXQFHJBQHTHMK-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.765920354961715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
232.105921632

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-amino-2-(3-carboxypropanamido)pentanoic acid

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-4.065900625952266

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
232.2337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.086430528781067

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3188365035952154

> <JCHEM_PKA_STRONGEST_BASIC>
9.904213305041136

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
53.54560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N~2~-succinylornithine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03582

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~-Succinylornithine

$$$$


name: RYU
definition_checksum: d8da2198047aa707309984e70c9d544f
format: sdf
definition:
RYU
  Mrv0541 02231217022D          

 31 35  0  0  0  0            999 V2000
   -1.6562   -2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.5518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7297   -1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -0.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    2.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    0.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -0.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03583

> <SMILES>
OC1CCN(CC1)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)\C2=C1/NC2=C(C=CC=C2)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1

> <INCHI_KEY>
InChIKey=AYOAIABDFUJDKQ-SQJPUDIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18247054741926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
441.135841551

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23N3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3S)-3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-ylidene]-5-(4-hydroxypiperidine-1-sulfonyl)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-0.005576460333332756

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
441.5

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.500227247564567

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.54708180708804

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8856580570824617

> <JCHEM_POLAR_SURFACE_AREA>
118.97

> <JCHEM_REFRACTIVITY>
119.83239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S)-3-hydroxy-3-methyl-1H-indol-2-ylidene]-5-(4-hydroxypiperidine-1-sulfonyl)-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03583

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2e,3s)-3-Hydroxy-5'-[(4-Hydroxypiperidin-1-Yl)Sulfonyl]-3-Methyl-1,3-Dihydro-2,3'-Biindol-2'(1'h)-One

$$$$


definition_checksum: 3eaa524fe4fe9d8fb0285de1192dee25
format: sdf
definition:
  Mrv0541 02231217022D          

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

> <DATABASE_ID>
DB03584

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=KGSURTOFVLAWDC-RUTHBDMASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.276727952151198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
196.040544184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.977252249333333

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MASS>
196.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.33903653750651

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.493529658123693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9603616911099078

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
42.133399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-thio-β-D-glucopyranose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03584

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Deoxy-4-Thio-Beta-D-Glucopyranose

$$$$


definition_checksum: 5a9fe68a45acb8d98703a831223e5735
format: sdf
definition:
  Mrv0541 02231217022D          

 11 11  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  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03586

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5+/m1/s1

> <INCHI_KEY>
InChIKey=CSWSGZBYLQUXQI-VQOCEVNASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.092092809197098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
167.035576571

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C5H8FO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-fluoro-3,4,5-trihydroxyoxan-2-olate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-1.906097368666667

> <ALOGPS_LOGS>
0.38

> <JCHEM_MASS>
167.1124

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.076421247755395

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.184734818720383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7166550947481776

> <JCHEM_POLAR_SURFACE_AREA>
92.98

> <JCHEM_REFRACTIVITY>
40.160199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-fluoro-3,4,5-trihydroxyoxan-2-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03586

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5(R)-5-Fluoro-Beta-D-Xylopyranosyl-Enzyme Intermediate

$$$$


definition_checksum: 87defedd920fe2caeb3bc4c1656b821b
format: sdf
definition:
  Mrv0541 02231217022D          

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

> <DATABASE_ID>
DB03587

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

> <INCHI_KEY>
InChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.421644584802692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
72.021129372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopropanal

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.19595048433333334

> <ALOGPS_LOGS>
0.40

> <JCHEM_MASS>
72.0627

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.38193786809808

> <JCHEM_PKA_STRONGEST_BASIC>
-8.021418549550578

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
17.0511

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyruvoyl group

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03587

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyruvoyl Group

$$$$


name: DFA
definition_checksum: 4aeea12f9e9056c85af4bd132dc8ec37
format: sdf
definition:
DFA
  Mrv0541 02231217022D          

 16 17  0  0  0  0            999 V2000
    1.0339    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195   -2.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03588

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)

> <INCHI_KEY>
InChIKey=PYHXGXCGESYPCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.610233233876944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
212.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-diphenylacetic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.287784356333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
212.2439

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4314729660892995

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.035100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylacetic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03588

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diphenylacetic Acid

$$$$


definition_checksum: 5f8e649a679bfa34ae3d8b0d65f9034e
format: sdf
definition:
  Mrv0541 02231217022D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03589

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
8.0490078164927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
117.990223174

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxopropanedioic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.025468098333333355

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
118.045

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.72307514560714

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5608712626362866

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
19.7846

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ketomalonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03589

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Ketomalonic Acid

$$$$


definition_checksum: 0de998ce1de3fa8a842ec811b4b4c085
format: sdf
definition:
  Mrv0541 02231217022D          

 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  2  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03590

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.933170312562254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
190.095356946

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S)-2,6-diaminoheptanedioic acid

> <ALOGPS_LOGP>
-4.13

> <JCHEM_LOGP>
-5.545367993935247

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MASS>
190.1971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.585040505515717

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8470749826619342

> <JCHEM_PKA_STRONGEST_BASIC>
9.827564769536531

> <JCHEM_POLAR_SURFACE_AREA>
126.64000000000001

> <JCHEM_REFRACTIVITY>
43.63940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diaminopimelic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Diaminopimelic Acid

$$$$


definition_checksum: c95ed191dfb25bf0159b1083099ba6f1
format: sdf
definition:
  Mrv0541 02231217022D          

 43 46  0  0  1  0            999 V2000
    1.5971   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -1.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5971   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    0.3139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.7428    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.4408    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    0.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    2.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7077   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -5.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -7.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -7.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -8.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -8.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -8.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -4.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 28 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03591

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28+/m1/s1

> <INCHI_KEY>
InChIKey=LVZDQVATAQEMCX-IZLXSDGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.21765868394709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
613.215328757

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H34F2N3O6P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.282839897333333

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MASS>
613.5887

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.132235434666531

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.496288750681682

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4342247463181765

> <JCHEM_POLAR_SURFACE_AREA>
136.04

> <JCHEM_REFRACTIVITY>
157.33719999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03591

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU82209

$$$$


definition_checksum: 96b1e539b59074bcf419dbe386cd3c15
format: sdf
definition:
  Mrv0541 02231217022D          

 18 19  0  0  0  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  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
    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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  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
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03592

> <SMILES>
NC1=NC2=NC=C(COP(O)(O)=O)N=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)

> <INCHI_KEY>
InChIKey=AJXFJEHKGGCFNM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.433957522153907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
273.026304903

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8N5O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-1.9352132732519771

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MASS>
273.1427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.565056835118871

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6301111336260075

> <JCHEM_PKA_STRONGEST_BASIC>
0.804470682587565

> <JCHEM_POLAR_SURFACE_AREA>
160.02

> <JCHEM_REFRACTIVITY>
58.983

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-amino-4-oxo-3H-pteridin-6-yl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03592

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pterin-6-Yl-Methyl-Monophosphate

$$$$


definition_checksum: 1922d96bb02271da7f437df007981e5c
format: sdf
definition:
  Mrv0541 02231217022D          

 25 27  0  0  1  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  3  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
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -4.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -5.6672    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -6.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -5.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  1  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03593

> <SMILES>
C[N+]1=CN([C@@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=AOKQNZVJJXPUQA-FCIPNVEPSA-O

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.151806271182295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
378.081474057

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C11H17N5O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-8.560589556709315

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
378.2551

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.249470982574368

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2105966904741798

> <JCHEM_PKA_STRONGEST_BASIC>
3.0962810165441015

> <JCHEM_POLAR_SURFACE_AREA>
192.74

> <JCHEM_REFRACTIVITY>
80.68669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-7-methyl-6-oxo-1H-purin-7-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03593

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N7-Methyl-Guanosine-5'-Monophosphate

$$$$


definition_checksum: ce77317abca7838117c882ef65714eb1
format: sdf
definition:
  Mrv0541 02231217022D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  1  5  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03594

> <SMILES>
c1ncnn1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.55463599272389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
68.024872079

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-triazole

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.7470743043333332

> <ALOGPS_LOGS>
0.92

> <JCHEM_MASS>
68.0574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0674683053001024

> <JCHEM_POLAR_SURFACE_AREA>
38.67

> <JCHEM_REFRACTIVITY>
19.220699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-triazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03594

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,4-Triazole

$$$$


name: 785
definition_checksum: 086ba020b8b03d4b3877da3805e8168e
format: sdf
definition:
785
  Mrv0541 02231217022D          

 24 26  0  0  0  0            999 V2000
    2.7455    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745    0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.7399    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    0.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -2.7680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -2.4660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -1.6410    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    1.5188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  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  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
M  CHG  2   9   1  24  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03595

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)

> <INCHI_KEY>
InChIKey=PJUALJXOBAXGBO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.7207295547139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
336.083410231

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11F3N4O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.9166358203238474

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
336.2686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.625807339892637

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.770726626703409

> <JCHEM_PKA_STRONGEST_BASIC>
10.585508981821192

> <JCHEM_POLAR_SURFACE_AREA>
112.58000000000001

> <JCHEM_REFRACTIVITY>
108.1441

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03595

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_9785

$$$$


name: SBB
definition_checksum: ca586ddd3ca446632d8f8e3d73444f0d
format: sdf
definition:
SBB
  Mrv0541 02231217032D          

 27 29  0  0  0  0            999 V2000
   -2.4211    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -0.6537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2914    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    2.9186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    2.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    3.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -3.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289   -2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -3.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -0.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  6  0  0  0
 11 27  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03596

> <SMILES>
[H][C@@](CC)(CNC(=O)C1=CC=C(C=C1)S(N)(=O)=O)C1=CC2=C(NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=FSRPBGBMEKDSIJ-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.30838966826934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
371.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.5750307523333325

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
371.453

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.46095116619604

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.950901512712607

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7847306393257493

> <JCHEM_POLAR_SURFACE_AREA>
105.04999999999998

> <JCHEM_REFRACTIVITY>
101.71770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03596

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(1h-Indol-5-Yl)-Butyl]-4-Sulfamoyl-Benzamide

$$$$


definition_checksum: 1ba7054a8acd919d00ba6b1342b6f20e
format: sdf
definition:
  Mrv0541 02231217032D          

 28 28  0  0  1  0            999 V2000
   -0.2362    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5864    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    3.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    5.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    5.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0168    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    6.2168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    7.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472    6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573    6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274    7.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    8.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    8.5555    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    4.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    3.2546    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
   -3.4767    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    1.8514    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
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03597

> <SMILES>
N[C@@H](CCC(=O)N[C@H](CSCC1=CC=CC=C1I)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=QFYJAEOZTBVJQM-QWHCGFSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.46115210990803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
523.027399561

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22IN3O6S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.9650047973275686

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
523.343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.600540907194776

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8064740707164537

> <JCHEM_PKA_STRONGEST_BASIC>
9.309616884474934

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
111.79019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gamma-Glutamyl[S-(2-Iodobenzyl)Cysteinyl]Glycine

$$$$


name: INL
definition_checksum: 245291a327e7604d20920d031ecd779a
format: sdf
definition:
INL
  Mrv0541 02231217032D          

 30 33  0  0  0  0            999 V2000
   -3.9334    0.3596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -0.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    1.1846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235    1.0270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    0.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    1.1846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -2.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -1.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    0.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  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 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03598

> <SMILES>
COC1=CC=CC(=C1)N1C(CN2CCOCC2)=CC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)

> <INCHI_KEY>
InChIKey=XSUAVPPTKHUTDX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.58128653713397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
471.059247489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21N3O6S3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.1674569433333342

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
471.571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.140979304511994

> <JCHEM_PKA_STRONGEST_BASIC>
4.308716171079421

> <JCHEM_POLAR_SURFACE_AREA>
119.24

> <JCHEM_REFRACTIVITY>
113.40040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03598

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Al-6629, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Methoxyphenyl)-3-(4-Morpholinyl)-, 1,1-Dioxide]

$$$$


definition_checksum: c6521204dcf7de4e7ad654bf16651639
format: sdf
definition:
  Mrv0541 02231217032D          

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

> <DATABASE_ID>
DB03599

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=KGSURTOFVLAWDC-RUTHBDMASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.276727952151198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
196.040544184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-1.977252249333333

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MASS>
196.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.33903653750651

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.493529658123693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9603616911099078

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
42.133399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-thio-β-D-glucopyranose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03599

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Thio-D-Glucose

$$$$


name: DKA
definition_checksum: 8dd4fdc5fb76d15a8dd82cc0ee36dfc8
format: sdf
definition:
DKA
  Mrv0541 02231217032D          

 12 11  0  0  0  0            999 V2000
   -3.2374   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520    0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 12  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03600

> <SMILES>
CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=GHVNFZFCNZKVNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60666350635801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
172.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.5891707876666663

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
172.2646

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.477599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03600

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Decanoic Acid

$$$$


definition_checksum: cd3ccbe5952c7f90aa128e41482de796
format: sdf
definition:
  Mrv0541 02231217032D          

 19 21  0  0  1  0            999 V2000
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 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 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
    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 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 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
  8  5  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03601

> <SMILES>
OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=CC=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1

> <INCHI_KEY>
InChIKey=FURUXTVZLHCCNA-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.41328494864011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
256.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.4886733719999996

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MASS>
256.2534

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.480776938340982

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.788865277180083

> <JCHEM_PKA_STRONGEST_BASIC>
-4.939949525588433

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
69.30890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-deoxyflavanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03601

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Deoxyflavanone

$$$$


definition_checksum: 875c11fd198addf5c0f9124c1be1df15
format: sdf
definition:
  Mrv0541 02231217032D          

 27 27  0  0  1  0            999 V2000
   -0.2362    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5864    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    3.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    5.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    5.2814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0168    6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    6.2168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9071    7.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4472    6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2573    6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5274    7.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    8.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0970    4.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    3.2546    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
   -3.4767    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    1.8514    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
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03602

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13+/m0/s1

> <INCHI_KEY>
InChIKey=XYJWEQWNNKNSFU-QWHCGFSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.20502284291333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
397.130756173

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23N3O6S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-2.8800687382986987

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
397.446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6791035937013943

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8076932081346837

> <JCHEM_PKA_STRONGEST_BASIC>
9.311596528784301

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
98.42769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03602

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Benzyl-Glutathione

$$$$


definition_checksum: ca2f090d423e9859cc919315084fd8d8
format: sdf
definition:
  Mrv0541 02231217032D          

 14 13  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  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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  5  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  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  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2   8  -1  13  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03603

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4-/m1/s1

> <INCHI_KEY>
InChIKey=DSLZVSRJTYRBFB-ZNIBRBMXSA-L

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
16.16462434056087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
208.021917232

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C6H8O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-3.089469772666667

> <ALOGPS_LOGS>
0.14

> <JCHEM_MASS>
208.1229

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5410690508784004

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.828604159490999

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7307040369214137

> <JCHEM_POLAR_SURFACE_AREA>
161.17999999999998

> <JCHEM_REFRACTIVITY>
59.8126

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glucarate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03603

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glucarate

$$$$


definition_checksum: a43e42c439ab77b902faa4213c488c7e
format: sdf
definition:
  Mrv0541 02231217032D          

 21 22  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145   -5.3625    0.0000 O   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 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03604

> <SMILES>
OC(=O)CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)

> <INCHI_KEY>
InChIKey=UOWZUVNAGUAEQC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.539148886017024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
621.763489036

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9I3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
5.594549401666666

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MASS>
621.9323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.544367461922006

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.309303282830559

> <JCHEM_PKA_STRONGEST_BASIC>
-6.412224583092184

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
105.67480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiratricol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03604

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: d31fc30a1ed40b8ff43af1efc12451ba
format: sdf
definition:
  Mrv0541 02231217032D          

 33 35  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 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 Cl  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 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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  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  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03605

> <SMILES>
OC(=O)[C@@H](CC1=CC=CC=C1)N(CC1=CC=CC(=C1)C(F)(F)F)C(=O)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=LAJJKGIZTCCOHY-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.140834931278576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
495.061583476

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H18Cl2F3NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[1-(2,4-dichlorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}formamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
6.784723111666668

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MASS>
496.306

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5928234058424877

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6473038450189237

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
120.32320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[1-(2,4-dichlorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}formamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03605

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid

$$$$


name: 4SR
definition_checksum: 1c636c02a465aa79dd4ffbe03857de7a
format: sdf
definition:
4SR
  Mrv0541 02231217032D          

 21 23  0  0  0  0            999 V2000
    2.5889   -2.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -1.4545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6914   -0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -1.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    0.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -1.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  6  0  0  0
  4 21  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  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
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03606

> <SMILES>
[H][C@]1(CNC(=O)C1)C1=CC=C(OC)C(OC2CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=HJORMJIFDVBMOB-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.06146148098455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
275.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.958526836

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
275.3428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.282769822155451

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3210946772052803

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
76.1641

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-rolipram

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03606

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-Rolipram

$$$$


definition_checksum: d6cf7d5e00109c16debbd6643928958b
format: sdf
definition:
  Mrv0541 02231217032D          

 23 23  0  0  1  0            999 V2000
   -0.0787    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -0.5782    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
   -1.1589    1.6046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6990    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    1.6046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593    2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    1.7605    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1929    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    2.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    1.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0816    2.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    0.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  5 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  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
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03607

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19BClN2O6/c1-8(18)17-12(6-9-2-4-10(15)5-3-9)14(21,22)23-7-11(16)13(19)20/h2-5,11-12,21-22H,6-7,16H2,1H3,(H,17,18)(H,19,20)/q-1/t11-,12+/m0/s1

> <INCHI_KEY>
InChIKey=RJXOEUFRQATKAB-NWDGAFQWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.799161460388916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
345.102469523

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C13H19BClN2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-3.396702858067956

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
345.564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.765949722820599

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6851851893546614

> <JCHEM_PKA_STRONGEST_BASIC>
8.337340898428485

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
78.0495

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-2-carboxyethoxy][(1S)-2-(4-chlorophenyl)-1-acetamidoethyl]dihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03607

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Para-Chlorophenyl-1-Acetamidoboronic Acid Alanine

$$$$


name: BRN
definition_checksum: 7b2a9a8d0e567a9c7fcd0613432f9f8a
format: sdf
definition:
BRN
  Mrv0541 02231217032D          

 21 22  0  0  0  0            999 V2000
   -1.2356   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -3.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -3.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -0.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    0.3592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    1.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    3.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    2.4217    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 10  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  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  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
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03608

> <SMILES>
NC(=N)C1=CC=C(N\N=N\C2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)

> <INCHI_KEY>
InChIKey=XNYZHCFCZNMTFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.173326192924193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
281.138893515

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2E)-3-(4-carbamimidoylphenyl)triaz-2-en-1-yl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.7629520969999999

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
281.3158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.964028683768714

> <JCHEM_PKA_STRONGEST_BASIC>
12.068213952712284

> <JCHEM_POLAR_SURFACE_AREA>
136.49

> <JCHEM_REFRACTIVITY>
108.72829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diminazene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03608

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diminazene

$$$$


definition_checksum: 90ac3ad0e31f1900abbf12983b049cb2
format: sdf
definition:
  Mrv0541 02231217032D          

 19 21  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03609

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5-,9-/m0/s1

> <INCHI_KEY>
InChIKey=OROIAVZITJBGSM-PJPYAQQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.365275751635963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
267.096753929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-2.0159235150000003

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
267.2413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.528608466779065

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.157755720920937

> <JCHEM_PKA_STRONGEST_BASIC>
1.8349470251912212

> <JCHEM_POLAR_SURFACE_AREA>
134.99

> <JCHEM_REFRACTIVITY>
63.524

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-deoxyguanosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03609

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Deoxyguanosine

$$$$


definition_checksum: f9aef4e3ebe527a8f16c87a14ac4f22c
format: sdf
definition:
  Mrv0541 02231217032D          

 11 11  0  0  0  0            999 V2000
    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  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03610

> <SMILES>
OC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H

> <INCHI_KEY>
InChIKey=BAYGVMXZJBFEMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.232056147628185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
162.029249397

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5F3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(trifluoromethyl)phenol

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.5475289759999997

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
162.1092

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.387030731676834

> <JCHEM_PKA_STRONGEST_BASIC>
-5.962199777609453

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
34.0126

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α,α,α-trifluoro-P-cresol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03610

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha,Alpha,Alpha-Trifluoro-P-Cresol

$$$$


definition_checksum: f0ebd8734bc0f607edc80c4e9500d6ae
format: sdf
definition:
  Mrv0541 02231217032D          

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

> <DATABASE_ID>
DB03611

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2+/t4-/m1/s1

> <INCHI_KEY>
InChIKey=HLOPMQJRUIOMJO-FSSWKIGTSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.514290484305018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3E)-2-amino-4-methoxybut-3-enoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-2.9434885073308825

> <ALOGPS_LOGS>
0.27

> <JCHEM_MASS>
131.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.190015727180587

> <JCHEM_PKA_STRONGEST_BASIC>
8.876919509167415

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
31.640300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E)-2-amino-4-methoxybut-3-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03611

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-2-Amino-4-Methoxy-Cis-but-3-Enoic Acid

$$$$


definition_checksum: e0c147fbfd74cdd619eb67be0c7890c5
format: sdf
definition:
  Mrv0541 02231217032D          

 54 56  0  0  1  0            999 V2000
  -17.6626    4.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9731    4.5311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.0207    3.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2361    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5466    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5941    3.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8095    4.8193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1200    4.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3829    4.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6934    4.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9564    4.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9088    5.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2669    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5298    4.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8403    4.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1032    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0557    5.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4137    4.0369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4613    3.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6767    4.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060    3.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0473    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9396    4.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2501    4.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130    4.6958    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1424    3.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837    5.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760    5.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865    4.6134    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5395    3.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335    5.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    4.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    4.0781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1986    4.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    3.7257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1359    3.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8443    2.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    3.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5755    2.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441    3.0380    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439    2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    3.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    3.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    3.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    4.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    5.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    5.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764    4.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    4.5988    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  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  1  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
 36 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03612

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18-,19+,20-,24-/m1/s1

> <INCHI_KEY>
InChIKey=QHHKKMYHDBRONY-XQUJUNONSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
76.12218096809261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
853.151987801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H42N7O18P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-7.138871154966354

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
853.623

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
183.02840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03612

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxybutyryl-Coenzyme A

$$$$


definition_checksum: 219f66197e68d2b87daab2d5f22d4e61
format: sdf
definition:
  Mrv0541 02231217032D          

 58 61  0  0  1  0            999 V2000
    1.0011    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    2.0971    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1423    1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    2.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.0971    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5712    2.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    1.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3884    0.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2273    2.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    3.3792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1663    3.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    3.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -0.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -1.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1184   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085   -2.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1281    1.2721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8426    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5583    1.6846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873    2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7017    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1307    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1307    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8452    0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7017    0.4471    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
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 52 58  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03613

> <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)NCCSCC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t19-,22+,23-,24-,28+/m0/s1

> <INCHI_KEY>
InChIKey=ZQLMPRRTUJBILA-LDPGJOAVSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
81.48797954568724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
901.151987801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H42N7O18P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-5.811486851118685

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
901.666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404035671704

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479110088249

> <JCHEM_PKA_STRONGEST_BASIC>
4.945371549031859

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
199.4214

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03613

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxyphenacyl Coenzyme A

$$$$


definition_checksum: 09179ea6fc13c27f4cc094c9bc47b27d
format: sdf
definition:
  Mrv0541 02231217032D          

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    1.1271    6.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5343    6.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    5.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    4.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0497    2.5760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7252    2.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
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 27 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 48 54  1  0  0  0  0
 25 54  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 23 60  1  0  0  0  0
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 21 63  1  0  0  0  0
 63 64  1  1  0  0  0
 64 65  1  0  0  0  0
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 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
  2 69  1  0  0  0  0
 70 69  1  6  0  0  0
 70 71  1  1  0  0  0
 70 72  2  0  0  0  0
 70 73  1  0  0  0  0
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 75 76  1  6  0  0  0
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 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 74 80  1  0  0  0  0
 80 81  1  6  0  0  0
 79 82  1  1  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
 82 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 88 89  1  0  0  0  0
 88 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  2  0  0  0  0
 85 92  1  0  0  0  0
M  CHG  4  17   1  22   1  26   1  31   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03614

> <SMILES>
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2=[N+]3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co]346C)[C@](C)(CC(N)=O)[C@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)O[P@](O)(=O)O[C@H]1[C@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1C=C(C)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C62H88N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);1H3;/q;;+4/b42-23-,54-32-,55-33-;;/t31-,34+,35-,36-,37+,41+,52-,53+,57-,59-,60-,61-,62+;;/m1../s1

> <INCHI_KEY>
InChIKey=KRASSMNELXNLSH-WWSZORKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
138.04494381013376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
1343.587806391

> <JCHEM_FORMAL_CHARGE>
4

> <JCHEM_FORMULA>
C63H91CoN13O14P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5S,9R,10R,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-[({[(2S,3R,4R,5R)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]propyl]carbamoyl}ethyl)-1,3,4,7,9,14,14,17,19-nonamethyl-2$l^{5},22$l^{5},23$l^{5},24$l^{5}-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium)

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-13.664296756510144

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MASS>
1344.3823

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.586441224728212

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8478901684615376

> <JCHEM_PKA_STRONGEST_BASIC>
5.998058682252031

> <JCHEM_POLAR_SURFACE_AREA>
422.9500000000001

> <JCHEM_REFRACTIVITY>
345.6251

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5S,9R,10R,15S,19R,20R)-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-19-(2-{[(2R)-2-({[(2S,3R,4R,5R)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)propyl]carbamoyl}ethyl)-1,3,4,7,9,14,14,17,19-nonamethyl-2$l^{5},22$l^{5},23$l^{5},24$l^{5}-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17,21-heptaene-2,22,23,24-tetrakis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03614

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Co-Methylcobalamin

$$$$


definition_checksum: ed1fd526430d33a6845997ae39c67481
format: sdf
definition:
  Mrv0541 02231217032D          

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   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    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   -0.4125    0.0000 C   0  0  1  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 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
    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
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0408   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5955   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03615

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13+,14-,15-,16+,17-/m0/s1

> <INCHI_KEY>
InChIKey=NSKGQURZWSPSBC-NLZFXWNVSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
44.42926075279064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
454.227493328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H34N4O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-5-amino-2-(aminomethyl)-6-{[(1S,2S,3R,4S,6R)-4,6-diamino-2-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-6.430578507000001

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
454.4727

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.973624259648087

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1938657158369

> <JCHEM_PKA_STRONGEST_BASIC>
9.931338624305104

> <JCHEM_POLAR_SURFACE_AREA>
262.38

> <JCHEM_REFRACTIVITY>
100.17200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribostamycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03615

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ribostamycin

> <SYNONYMS>
Vistamycin

$$$$


definition_checksum: 22c6015f3980d09e41e0a57a02344162
format: sdf
definition:
  Mrv0541 02231217042D          

 67 70  0  0  1  0            999 V2000
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  2  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
    6.4302    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    6.4302   -0.4125    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    7.1447   -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  1  0  0  0  0  0  0  0  0  0
    5.9453   -0.5701    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
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -2.6756    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
    2.6029   -2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -2.4346    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
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -0.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    0.3794    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 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
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  1  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
    1.3427    0.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 N   0  0  0  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
    7.8592    2.0625    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
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  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
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  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
 27 31  1  0  0  0  0
 30 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  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  6  0  0  0
 35 44  2  0  0  0  0
 32 44  1  0  0  0  0
 10 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  1  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  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 58 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03616

> <SMILES>
CO[C@H](C[C@H]1OC(=O)C[C@@H](C[C@@H](C)C[C@H](O)[C@@H](C)[C@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C\C[C@H](OC)[C@H]1C)=N2)O[C@@H](N)O)[C@H](C)CCC(=O)[C@H](C)[C@@H](OC)[C@H](C)\C=C\N(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29-,30+,31-,32-,33-,38+,39+,40-,41-,44+,45+,48+/m1/s1

> <INCHI_KEY>
InChIKey=XYKNXOJYKRVXBX-LBCSWZFUSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
102.94277306902731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
945.531052133

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C48H75N5O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,12S,14S,16R,20R,21R,22S)-16-[(S)-amino(hydroxy)methoxy]-12-hydroxy-20-[(2R,3R,7R,8S,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.867803188000002

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
946.1342

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.01711734413852

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.404210292683425

> <JCHEM_PKA_STRONGEST_BASIC>
7.599906781191116

> <JCHEM_POLAR_SURFACE_AREA>
257.56

> <JCHEM_REFRACTIVITY>
268.1182000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,12S,14S,16R,20R,21R,22S)-16-[(S)-amino(hydroxy)methoxy]-12-hydroxy-20-[(2R,3R,7R,8S,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03616

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Kabiramide C

$$$$


definition_checksum: 4f9a7ee3691e4d9d6201cf27df9965ac
format: sdf
definition:
  Mrv0541 02231217042D          

 64 69  0  0  1  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  2  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
    8.5737   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  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
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    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
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  1  0  0  0
 31 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  1  0  0  0
 24 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  1  6  0  0  0
 18 51  1  0  0  0  0
 51 52  2  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 11 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  6  0  0  0
  4 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  6  0  0  0
 61 63  1  0  0  0  0
  2 63  1  0  0  0  0
 63 64  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03617

> <SMILES>
C[C@@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](N[C@H]4[C@H](C)O[C@H](O[C@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](C)O[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)C=C3CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H63NO26/c1-8-15(18(44)25(51)34(57-8)63-31-13(6-40)59-36(27(53)22(31)48)61-29-10(3)56-33(55)24(50)21(29)47)38-12-4-11(5-39)30(20(46)17(12)43)62-37-28(54)23(49)32(14(7-41)60-37)64-35-26(52)19(45)16(42)9(2)58-35/h4,8-10,12-55H,5-7H2,1-3H3/t8-,9-,10+,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+/m0/s1

> <INCHI_KEY>
InChIKey=YXELUDMUQSCWQW-VCCNSJHSSA-N

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
91.40887000458045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_EXACT_MASS>
937.363831193

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H63NO26

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-9.06241021466667

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
937.8872

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.82079128068993

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.181603412096944

> <JCHEM_PKA_STRONGEST_BASIC>
7.331546436324359

> <JCHEM_POLAR_SURFACE_AREA>
439.0100000000001

> <JCHEM_REFRACTIVITY>
199.34160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03617

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Modified Acarbose Hexasaccharide

$$$$


definition_checksum: f5aa5927936f70fcb90ea48da81515f5
format: sdf
definition:
  Mrv0541 02231217042D          

 26 27  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  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
    2.1434   -1.2375    0.0000 C   0  0  2  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
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  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
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 12 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03618

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12+,13-,14+/m1/s1

> <INCHI_KEY>
InChIKey=KFEUJDWYNGMDBV-DNXXAFDGSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.781657493668874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
383.142760647

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H25NO11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.991410057333334

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MASS>
383.3484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.231138627153623

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.501288100055472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565282729

> <JCHEM_POLAR_SURFACE_AREA>
198.39999999999998

> <JCHEM_REFRACTIVITY>
79.438

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03618

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Acetylamino)-2-Deoxy-4-O-Beta-D-Galactopyranosyl-Alpha-D-Glucopyranose

$$$$


definition_checksum: 45dfbc7f9be686eeff4709059e79bbb3
format: sdf
definition:
  Mrv0541 02231217042D          

 28 31  0  0  1  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  2  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
  8 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03619

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18+,19+,20+,21-,23+,24-/m1/s1

> <INCHI_KEY>
InChIKey=KXGVEGMKQFWNSR-SYSXUHNUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54841280260488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.292659768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H40O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5S,7S,10R,11S,14S,15R,16R)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.7912592536666683

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
392.572

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296396318179

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656794864149

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3511899140388809

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.19679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxycholic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03619

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Deoxycholic Acid

$$$$


definition_checksum: a60bcb38fabac6c624ce30bc0282900a
format: sdf
definition:
  Mrv0541 02231217042D          

 67 72  0  0  1  0            999 V2000
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    0.0091   -1.6654    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
    0.6753   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2002    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4540    0.0030    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
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -7.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -6.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
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 38 46  1  1  0  0  0
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 49 65  1  0  0  0  0
 64 66  1  6  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03621

> <SMILES>
CC[C@H]1\C=C(C)\[C@H](O)[C@H](C)C[C@@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@H]2OC)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O[C@H]([C@@H](C)[C@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](OC2=CC=C3N(C)C=CC3=C2)[C@@H](C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33+,34+,35+,39-,40-,42-,43-,44-,45-,46+,47+,48-,52-/m1/s1

> <INCHI_KEY>
InChIKey=APSPCHLQXFEUHG-ZOQAXNDZSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
101.24698238706725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
936.534740528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C52H76N2O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,12R,13S,14R,17S,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
6.957271855333335

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MASS>
937.1654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.15606129099368

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955606284186796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9370881516892027

> <JCHEM_POLAR_SURFACE_AREA>
192.51999999999995

> <JCHEM_REFRACTIVITY>
252.65679999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,12R,13S,14R,17S,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methylindol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03621

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-709,587

$$$$


name: BBT
definition_checksum: dcbffd709fca2738069c524bed8b7137
format: sdf
definition:
BBT
  Mrv0541 02231217042D          

 24 26  0  0  0  0            999 V2000
    1.3075   -2.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -3.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -2.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -1.0458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3075   -1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    2.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  7 19  1  6  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03622

> <SMILES>
OCCC1CCN(CC1)[C@@]1(C(=O)NC(O)=NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)

> <INCHI_KEY>
InChIKey=IPBPOBHSNJFRFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18822058656155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
331.153206175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyl-1,4,5,6-tetrahydropyrimidine-4,6-dione

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.9120387559446247

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
331.3663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.413883978264664

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.601901113927429

> <JCHEM_PKA_STRONGEST_BASIC>
4.655165893402592

> <JCHEM_POLAR_SURFACE_AREA>
102.23

> <JCHEM_REFRACTIVITY>
87.15910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-2-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyl-1H-pyrimidine-4,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxy-5-[4-(2-Hydroxy-Ethyl)-Piperidin-1-Yl]-5-Phenyl-1h-Pyrimidine-4,6-Dione

$$$$


name: 9HP
definition_checksum: fa7e124f0f0873d71084c1aef801a79f
format: sdf
definition:
9HP
  Mrv0541 02231217042D          

 21 24  0  0  0  0            999 V2000
    1.2810   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    0.0128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815   -1.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    2.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  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
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03623

> <SMILES>
OC1=CC=C(C=C1)C1=CC2=C(C=CC3=C2C=NC=C3)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,21H

> <INCHI_KEY>
InChIKey=IUSSGTWHFMSCOY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.6071396224735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
272.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,7-phenanthrolin-9-yl)phenol

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.2463648413333344

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
272.3007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.772547172332796

> <JCHEM_PKA_STRONGEST_BASIC>
4.954386829769867

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
81.3897

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,7-phenanthrolin-9-yl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03623

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(4-Hydroxyphenyl)-2,7-Phenanthroline

$$$$


definition_checksum: 6d14d9e4bded2b3c98deb49def60060f
format: sdf
definition:
  Mrv0541 02231217042D          

 16 15  0  0  1  0            999 V2000
    9.9513    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5224    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03624

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=OQNJZSIPDMTUAJ-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.646944662959207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
232.142307138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S)-8-amino-7-(carboxyamino)nonanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-1.7933115658979262

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MASS>
232.2768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.578240291476705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.714567872255411

> <JCHEM_PKA_STRONGEST_BASIC>
9.445176166413134

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
57.597899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8S)-8-amino-7-(carboxyamino)nonanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(Carboxyamino)-8-Amino-Nonanoic Acid

$$$$


definition_checksum: 026c564cfde32430db65a827643af4ee
format: sdf
definition:
  Mrv0541 02231217042D          

 32 34  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03625

> <SMILES>
NC1=NC(=O)C2=C(NC[C@@H](CCC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)C2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m0/s1

> <INCHI_KEY>
InChIKey=ZUQBAQVRAURMCL-SWLSCSKDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3986667669047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
443.180483557

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N5O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-1.41298275488362

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
443.4531

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.766950706226648

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.903559963419112

> <JCHEM_PKA_STRONGEST_BASIC>
3.448946690124383

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
121.99819999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03625

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,10-Dideazatetrahydrofolic Acid

$$$$


name: 340
definition_checksum: 85635c5315f8b6729d2d8e06d251a15e
format: sdf
definition:
340
  Mrv0541 02231217042D          

 23 25  0  0  0  0            999 V2000
    2.0254   -1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -0.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -1.7890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    0.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -2.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -2.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669    2.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -0.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 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
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03626

> <SMILES>
COC1=CC(=O)C2=C(C(COC3=CC=CC=C3)=C(C)N2C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3

> <INCHI_KEY>
InChIKey=JRPJCFILHCLEJI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16424567360983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
311.115758037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-1,2-dimethyl-3-(phenoxymethyl)-4,7-dihydro-1H-indole-4,7-dione

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.0784121353333336

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
311.3319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.612915333603464

> <JCHEM_PKA_STRONGEST_BASIC>
-4.600901062857759

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
88.6603

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03626

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione

$$$$


definition_checksum: b2d07afd7ba1a9f5e269513e8483ba49
format: sdf
definition:
  Mrv0541 02231217042D          

 10 12  0  0  0  0            999 V2000
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  4 10  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  2  9  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  6  5  1  6  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03627

> <SMILES>
C1C2CC3CC1CC(C2)C3

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+

> <INCHI_KEY>
InChIKey=ORILYTVJVMAKLC-YNFQOJQRSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.614571780645356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
136.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
adamantane

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
2.88803657

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
136.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.196

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adamantane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03627

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adamantane

$$$$


name: IS2
definition_checksum: a0bce9d61f5360bd8790653e2e83954d
format: sdf
definition:
IS2
  Mrv0541 02231217042D          

 15 15  0  0  0  0            999 V2000
    1.2541    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -0.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    0.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182   -0.8162    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -1.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -0.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03628

> <SMILES>
CCC1=CC=C(NC(=O)P(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=KGNSYMGWPCEFDZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.518007431931096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
229.050394389

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12NO4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-ethylphenyl)carbamoyl]phosphonic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.577301197333333

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
229.1696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.486867833057581

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.34421870395252263

> <JCHEM_PKA_STRONGEST_BASIC>
-7.133216926549771

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
56.992599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-ethylphenyl)carbamoylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03628

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ISO24

$$$$


definition_checksum: f23ec9a3cbd927d78353fe5a59566be7
format: sdf
definition:
  Mrv0541 02231217042D          

 17 17  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  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
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03629

> <SMILES>
CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=[N+]1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO7P/c1-5-8(11)7(3-10)6(2-9(5)12)4-16-17(13,14)15/h2-3,11H,4H2,1H3,(H2,13,14,15)

> <INCHI_KEY>
InChIKey=BBWRYPTUKZTWFD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.8202079115293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
263.019488191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-formyl-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.7509796122268969

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
263.1413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.612399527246848

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6595124691271836

> <JCHEM_PKA_STRONGEST_BASIC>
0.029230914335307556

> <JCHEM_POLAR_SURFACE_AREA>
129.52

> <JCHEM_REFRACTIVITY>
58.962500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-formyl-3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03629

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyridoxal-5'-Phosphate-N-Oxide

$$$$


definition_checksum: 2c7bb596253623c9c297ae247282ea83
format: sdf
definition:
  Mrv0541 02231217042D          

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

> <DATABASE_ID>
DB03630

> <SMILES>
SCC1=CC=CC=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2

> <INCHI_KEY>
InChIKey=KVYARXTXGITUCU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.99144373462434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
249.931314334

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7IS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-iodophenyl)methanethiol

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.3862099229999996

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
250.1

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.921452820144472

> <JCHEM_PKA_STRONGEST_BASIC>
-9.722549155992176

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.265

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-iodobenzylthio group

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03630

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Iodobenzylthio Group

$$$$


definition_checksum: ecb769d03da87ac8237e7883e0afa6e5
format: sdf
definition:
  Mrv0541 02231217042D          

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

> <DATABASE_ID>
DB03631

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=FKLZKBKFGLLJJV-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.534473359046927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
210.064056818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3-imino-6-oxocyclohexa-1,4-dien-1-yl)propanoic acid

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-3.8254605339760324

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
210.1867

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.886417622447078

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.750885503561495

> <JCHEM_PKA_STRONGEST_BASIC>
9.44577341641098

> <JCHEM_POLAR_SURFACE_AREA>
124.47000000000003

> <JCHEM_REFRACTIVITY>
63.84240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3-imino-6-oxocyclohexa-1,4-dien-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03631

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Hydroxy-3-Imino-6-Oxo-Cyclohexa-1,4-Dienyl)-Alanine

$$$$


