# compounds

definition_checksum: 58d26cf1e6a27e25922ea5760c56d925
format: sdf
definition:
  Mrv0541 02231217202D          

 15 15  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9  2  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
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03985

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m1/s1

> <INCHI_KEY>
InChIKey=GGPFTSMJRHEOJG-CQSZACIVSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.212514507839735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
208.206524837

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C14H26N

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
3.5207869069999997

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
208.3629

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.616221446807552

> <JCHEM_POLAR_SURFACE_AREA>
4.44

> <JCHEM_REFRACTIVITY>
81.291

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
R-azabisabolene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03985

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
R-azabisabolene

$$$$


definition_checksum: d525ff89246d5e8a4fff7c461188cbb4
format: sdf
definition:
  Mrv0541 02231217202D          

 20 22  0  0  1  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5683    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  6  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03986

> <SMILES>
CN1C=NC2=C(N=NC2=C1N)[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9+,10-/m0/s1

> <INCHI_KEY>
InChIKey=MZVZLZFBHQNYSK-CPXCQARFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.340329505961996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
281.112403993

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H15N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2-{7-amino-6-methyl-6H-pyrazolo[4,3-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-2.9907729123333326

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
281.2679

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.954266048733327

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.572066959674544

> <JCHEM_PKA_STRONGEST_BASIC>
1.3123911660682868

> <JCHEM_POLAR_SURFACE_AREA>
139.54000000000002

> <JCHEM_REFRACTIVITY>
67.9845

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-formycin A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03986

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Methyl-Formycin A

$$$$


name: COQ
definition_checksum: c82b2bb9d215fbe909a401fc9152fea6
format: sdf
definition:
COQ
  Mrv0541 02231217202D          

 25 27  0  0  0  0            999 V2000
   -3.8189   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -1.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   -1.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -0.4797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755   -1.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    1.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03987

> <SMILES>
COC1=CC(OC)=CC(CN(C)C2=CN=C3N=C(N)N=C(N)C3=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)

> <INCHI_KEY>
InChIKey=XWCCXDBXMCTZPW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13034630773876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
340.164773914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-N-[(3,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.6649607543333327

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MASS>
340.3797

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083320466318238

> <JCHEM_PKA_STRONGEST_BASIC>
4.2972467246491215

> <JCHEM_POLAR_SURFACE_AREA>
112.41

> <JCHEM_REFRACTIVITY>
99.84429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-N-[(3,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03987

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-6-[N-(3',5'-Dimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine

$$$$


definition_checksum: 3e3b83b561e3825edfe439fde611dc30
format: sdf
definition:
  Mrv0541 02231217202D          

 10  9  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  3  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03988

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1

> <INCHI_KEY>
InChIKey=HKXLAGBDJVHRQG-YFKPBYRVSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.719228818654017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
146.129337149

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H16N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-amino-5-carbamoylpentan-1-aminium

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-1.5175546166666665

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MASS>
146.2107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.626640951836393

> <JCHEM_PKA_STRONGEST_BASIC>
10.212972820984655

> <JCHEM_POLAR_SURFACE_AREA>
96.75

> <JCHEM_REFRACTIVITY>
50.9245

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-amino-5-carbamoylpentan-1-aminium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Diamino-Hexanoic Acid Amide

$$$$


definition_checksum: 28b40de71b483af2a7147e73421554bb
format: sdf
definition:
  Mrv0541 02231217202D          

 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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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>
DB03989

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=WQZGKKKJIJFFOK-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.303075125034077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
180.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.64

> <JCHEM_MASS>
180.1559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687538461190869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298101552080594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810792051782764

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-glucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03989

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Allopyranose

$$$$


definition_checksum: da7e04d08bf6f0e0e938d86afea14f5f
format: sdf
definition:
  Mrv0541 02231217202D          

 43 46  0  0  1  0            999 V2000
    7.1447    0.0000    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    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
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    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  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    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
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    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
   10.7171   -2.8875    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
    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 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
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  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  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 23 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  1  0  0  0
 14 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  1  0  0  0
  5 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  CHG  2  31   1  32  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03990

> <SMILES>
OC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@H](CO)O[C@H](OC4=CC=C(C=C4)[N+]([O-])=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19+,20+,21-,22+,23-,24+/m1/s1

> <INCHI_KEY>
InChIKey=VWNONHZCCMYIGR-PQRLTTHHSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
59.48015037346213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
641.162569389

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H35NO17S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-3.8889438820000004

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
641.596

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.420604488385582

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.967136945059417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995676911825

> <JCHEM_POLAR_SURFACE_AREA>
294.27

> <JCHEM_REFRACTIVITY>
138.68540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03990

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4'-Nitrophenyl-3i-Thiolaminaritrioside

$$$$


definition_checksum: cf7cc1ca0cdd3ad991295849dfe6d5de
format: sdf
definition:
  Mrv0541 02231217202D          

 20 20  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  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    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03991

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,8+,9+,10+/m0/s1

> <INCHI_KEY>
InChIKey=JINJZWSZQKHCIP-CUZACWQJSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.091181089429426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
291.095416525

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17NO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-3.688151996333333

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MASS>
291.2546

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.53538849880935

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5174079169651016

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40831286871170425

> <JCHEM_POLAR_SURFACE_AREA>
156.55

> <JCHEM_REFRACTIVITY>
64.11070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid

$$$$


definition_checksum: 60a3c60f636b9d7db9ee4b42869aea2c
format: sdf
definition:
  Mrv0541 02231217202D          

 15 15  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  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>
DB03992

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

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

> <INCHI_KEY>
InChIKey=BMHTVISVLHMFTC-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.041443229982193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
208.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-2.320606582605536

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MASS>
208.2139

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.992458217132953

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.912964205831924

> <JCHEM_PKA_STRONGEST_BASIC>
8.502140489424189

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
53.812800000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(phenylformamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03992

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(Benzoylamino)-L-Alanine

$$$$


definition_checksum: d8e31f16ba7d9e1bd34e88ca776db7ce
format: sdf
definition:
  Mrv0541 02231217202D          

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

> <DATABASE_ID>
DB03993

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
InChIKey=FGKJLKRYENPLQH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.062697113252536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
116.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpentanoic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.6533465589999996

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
116.1583

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.090081586138642

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
31.0212

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl valeric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03993

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methyl Valeric Acid

$$$$


definition_checksum: cf45c87acef65c15e446d6c70eabbceb
format: sdf
definition:
  Mrv0541 02231217202D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03994

> <SMILES>
NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2

> <INCHI_KEY>
InChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.630984073746918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
61.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethan-1-ol

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-1.3155608773333334

> <ALOGPS_LOGS>
1.14

> <JCHEM_MASS>
61.0831

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.61009842450122

> <JCHEM_PKA_STRONGEST_BASIC>
9.554610607853252

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
16.2111

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanolamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03994

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethanolamine

$$$$


definition_checksum: 334f9a729d1a7a285e629a1408fb2a37
format: sdf
definition:
  Mrv0541 02231217202D          

 77 84  0  0  1  0            999 V2000
    6.9400   -2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368   -2.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9248   -1.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483   -0.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7857   -0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918   -0.4515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2515    0.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1373    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7720    1.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0151   -0.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1421   -1.0628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7602   -1.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0818   -2.4155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5354   -3.0336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7469   -2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -3.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7707   -3.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5704   -4.0087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5038   -4.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0987   -5.5867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4415   -6.3416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2455   -6.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7052   -5.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9855   -7.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1578   -6.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4566   -7.4362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6300   -7.5773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2535   -8.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7028   -8.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471   -9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -8.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680   -7.6992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1602   -7.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344   -6.8882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7223   -7.0544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4785   -7.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -7.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -6.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.6648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0968   -4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -4.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5068   -3.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7535   -3.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -2.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942   -2.3909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8202   -1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038   -1.1738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5225   -0.3449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8270    0.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2236    0.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -2.9242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7805   -2.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037   -3.7185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5399   -4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -5.5040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4626   -4.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586   -6.0943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5430   -5.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475   -6.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9032   -6.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490   -6.9070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4909   -6.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8208   -6.2080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0173   -6.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2749   -5.5450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9168   -4.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323   -3.3982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9198   -3.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8857   -2.6182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4390   -2.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819   -1.5592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5899   -2.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -1.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1092   -1.7740    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 49 48  1  1  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  1  0  0  0
 47 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 42 56  1  0  0  0  0
 56 57  1  1  0  0  0
 40 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  0  0  0  0
 35 60  1  0  0  0  0
 60 61  1  1  0  0  0
 33 62  1  0  0  0  0
 62 63  1  6  0  0  0
 62 64  1  0  0  0  0
 28 64  1  0  0  0  0
 64 65  1  1  0  0  0
 26 66  1  0  0  0  0
 66 67  1  6  0  0  0
 66 68  1  0  0  0  0
 21 68  1  0  0  0  0
 68 69  1  1  0  0  0
 19 70  1  0  0  0  0
 70 71  1  1  0  0  0
 70 72  1  0  0  0  0
 14 72  1  0  0  0  0
 72 73  1  6  0  0  0
 12 74  1  0  0  0  0
 74 75  1  6  0  0  0
 74 76  1  0  0  0  0
  7 76  1  0  0  0  0
 76 77  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03995

> <SMILES>
OC[C@H]1O[C@H]2O[C@@H]3[C@H](CO)O[C@H](O[C@@H]4[C@H](CO)O[C@@H](O[C@@H]5[C@H](CO)O[C@@H](O[C@@H]6[C@H](CO)O[C@@H](O[C@@H]7[C@H](CO)O[C@@H](O[C@@H]8[C@H](CO)O[C@@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-/m0/s1

> <INCHI_KEY>
InChIKey=WHGYBXFWUBPSRW-RUPPEMBSSA-N

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
106.31691492903214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_EXACT_MASS>
1134.36976401

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H70O35

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5S,6S,8S,10R,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-12.395849519666665

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MASS>
1134.9842

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.880054938031337

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.512279465576537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877292317454

> <JCHEM_POLAR_SURFACE_AREA>
554.0500000000002

> <JCHEM_REFRACTIVITY>
226.89310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclo-hepta-amylose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03995

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclo-Hepta-Amylose

$$$$


name: L47
definition_checksum: cb8a66723a39b9614d5294a7db686535
format: sdf
definition:
L47
  Mrv0541 02231217202D          

 23 25  0  0  0  0            999 V2000
    3.2914   -0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -1.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -1.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -0.2798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4416    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558   -1.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -2.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.3342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    1.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -0.6927    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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  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
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 23  1  1  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03996

> <SMILES>
[H][C@]1(CC(=NN1C(C)=O)C1=C(Cl)C=CC=C1)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1

> <INCHI_KEY>
InChIKey=QBZAPFWYAPXRGQ-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.24204812928518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
314.082205441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.2008428459999996

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
314.766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396614345029942

> <JCHEM_PKA_STRONGEST_BASIC>
0.3532125716448148

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
85.4893

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03996

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol

$$$$


definition_checksum: 61fb5fd25911b54514bc211629ab5cb8
format: sdf
definition:
  Mrv0541 02231217202D          

 14 14  0  0  1  0            999 V2000
    0.3136   -4.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -3.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4009   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -3.0957    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -2.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -3.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -2.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -3.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -4.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -4.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 10 14  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03997

> <SMILES>
N[C@@H](COP(O)(O)=O)Cc1cncn1

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.97001802473915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
220.048717367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11N3O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-amino-3-(imidazol-4-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-2.610454889381826

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MASS>
220.143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.61180153792881

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5407060769192218

> <JCHEM_PKA_STRONGEST_BASIC>
9.59250152997022

> <JCHEM_POLAR_SURFACE_AREA>
118.56

> <JCHEM_REFRACTIVITY>
47.8653

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(imidazol-4-yl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03997

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoric Acid Mono-[2-Amino-3-(3h-Imidazol-4-Yl)-Propyl]Ester

$$$$


definition_checksum: e4d40fb6caf86becd67b59d1c421c430
format: sdf
definition:
  Mrv0541 02231217202D          

 19 20  0  0  0  0            999 V2000
   -1.3222   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  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  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03998

> <SMILES>
NCC1=N\C(=C/C2=CC=C(O)C=C2)C(=O)N1CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6-7,18H,5,8,14H2/b11-7-

> <INCHI_KEY>
InChIKey=GUQKPGOLRIKTFQ-XFFZJAGNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.49416384961619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
259.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.8306721009301385

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
259.2606

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.562228375217458

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.237623610928502

> <JCHEM_PKA_STRONGEST_BASIC>
7.592105535733997

> <JCHEM_POLAR_SURFACE_AREA>
95.99000000000001

> <JCHEM_REFRACTIVITY>
70.5044

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03998

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde

$$$$


definition_checksum: 08db4ef56a3cf07abdacec2f6933fdef
format: sdf
definition:
  Mrv0541 02231217202D          

  8  7  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03999

> <SMILES>
CCCCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)

> <INCHI_KEY>
InChIKey=UOKRBSXOBUKDGE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.854973803018915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
138.04458073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11O3P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butylphosphonic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.08251647333333381

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MASS>
138.1021

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.292533358833728

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8105648148604105

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
31.1754

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03999

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Butylphosphonate

$$$$


definition_checksum: 4000ecf7c112cd6505c0fdd6c1df03fb
format: sdf
definition:
  Mrv0541 02231217202D          

 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Br  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
    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  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>
DB04000

> <SMILES>
N[C@@H](CN1C=C(Br)C(=O)NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=AEKIJKSVXKWGRJ-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.99704343549432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
276.969818406

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8BrN3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-3.175918628378595

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
278.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.939700191593019

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0056188194609117

> <JCHEM_PKA_STRONGEST_BASIC>
8.637042417058767

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
52.255

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromo-willardiine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04000

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bromo-Willardiine

$$$$


name: OAI
definition_checksum: dc1c12ed79809d3e2dfe563acdba6282
format: sdf
definition:
OAI
  Mrv0541 02231217202D          

 18 19  0  0  0  0            999 V2000
   -1.1358    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    0.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    2.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -2.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -0.7823    0.0000 O   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  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04001

> <SMILES>
OC(=O)C(=O)NC1=CC2=C(C=CN2)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
InChIKey=AHWMERGBWWROMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.79098445993843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
248.043321376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H8N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(carboxyformamido)-1H-indole-5-carboxylic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.5768952293333331

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
248.1916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.486529659788722

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3852303510188837

> <JCHEM_PKA_STRONGEST_BASIC>
-6.887501370930497

> <JCHEM_POLAR_SURFACE_AREA>
119.49

> <JCHEM_REFRACTIVITY>
61.05860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(carboxyformamido)-1H-indole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid

$$$$


name: STB
definition_checksum: 8616d3524d1d7f3cefa70bfe89ee44d5
format: sdf
definition:
STB
  Mrv0541 02231217202D          

 20 20  0  0  0  0            999 V2000
   -1.6091   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -1.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -0.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922   -0.5106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   -0.5106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7525    1.1394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670    1.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    1.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    0.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  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
  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
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04002

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCCCCNCS

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)

> <INCHI_KEY>
InChIKey=XLYYIFIRODREFK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.89198478398603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
317.086782869

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19N3O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.011948110821756328

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
317.428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.126820795519695

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.478334526687044

> <JCHEM_PKA_STRONGEST_BASIC>
8.015350882579211

> <JCHEM_POLAR_SURFACE_AREA>
101.29

> <JCHEM_REFRACTIVITY>
81.84099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04002

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide

$$$$


definition_checksum: 6ba3b1ef7647323315d2fa58c878958e
format: sdf
definition:
  Mrv0541 02231217202D          

 43 45  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 N   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  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
  6 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
 27 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04003

> <SMILES>
C[C@H](NC(=O)[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)P(O)(O)=O)NC(C)=O)C1=CC=C(OCC2CCCCC2)C(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23+/m0/s1

> <INCHI_KEY>
InChIKey=FXUGQWABROMTDA-GAJHUEQPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
62.56823603545122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
619.229480963

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H38N3O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxy}acetic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.5683999999999996

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MASS>
619.5999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5183202555093875

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6026129997030285

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2020589439926495

> <JCHEM_POLAR_SURFACE_AREA>
214.57999999999998

> <JCHEM_REFRACTIVITY>
155.3332

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-2-{[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-{2-Acetylamino-2-[1-(3-Carbamoyl-4-Cyclohexylmethoxy-Phenyl)-Ethylcarbamoyl}-Ethyl}-2-Phosphono-Phenoxy)-Acetic Acid

$$$$


name: BHB
definition_checksum: 702fa3cc760bad3ca4e8a35f1e372ba3
format: sdf
definition:
BHB
  Mrv0541 02231217202D          

 20 21  0  0  0  0            999 V2000
   -1.4763    2.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -2.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -0.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    0.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    0.3342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -0.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04004

> <SMILES>
CN(C)CCSCC1=C2N=C(N)NC(=O)C2=CC(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)

> <INCHI_KEY>
InChIKey=FDIXHXDLCOSDFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1304681117287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
293.131030945

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.2981236169999997

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
293.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.397822150424576

> <JCHEM_PKA_STRONGEST_BASIC>
8.958658395967028

> <JCHEM_POLAR_SURFACE_AREA>
96.74

> <JCHEM_REFRACTIVITY>
86.6069

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3H-quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04004

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One

$$$$


definition_checksum: a3898db6d89a05f11225dbbce309a394
format: sdf
definition:
  Mrv0541 02231217202D          

 29 30  0  0  1  0            999 V2000
   -0.3706   -1.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -1.9415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8974   -2.7620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.6585   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -3.1745    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2624   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -3.1745    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -3.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -2.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7906   -1.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1262   -1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -2.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851   -2.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -1.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  6  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04005

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=PGAVKCOVUIYSFO-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.095148326452886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
483.968527356

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N2O15P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-3.3824051309999996

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
484.1411

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5114754555632475

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952816790642988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645433628436077

> <JCHEM_POLAR_SURFACE_AREA>
258.91999999999996

> <JCHEM_REFRACTIVITY>
85.1843

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04005

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine 5'-Triphosphate

$$$$


name: PM1
definition_checksum: aa0749dcfa1e4d540fef54ac90260c4c
format: sdf
definition:
PM1
  Mrv0541 02231217212D          

 28 31  0  0  0  0            999 V2000
    1.5287    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997    0.7662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    1.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    1.8461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576    0.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -0.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -0.4713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -0.4713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  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 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  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
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  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 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04006

> <SMILES>
NC1=C(N2C=C(C=CC2=N1)C(=O)C1=C(F)C=CC=C1F)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2

> <INCHI_KEY>
InChIKey=WUGJIPFLBOATGL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.30961931918029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
377.097583085

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H13F2N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-benzoyl-6-[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-amine

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.299192071333334

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MASS>
377.3436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.856135917472468

> <JCHEM_PKA_STRONGEST_BASIC>
4.6428651674895915

> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000001

> <JCHEM_REFRACTIVITY>
102.41159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzoyl-6-[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-Amino-6-(2,6-Difluoro-Benzoyl)-Imidazo[1,2-a]Pyridin-3-Yl]-Phenyl-Methanone

$$$$


name: WRB
definition_checksum: c4d454342c976966a4dfd083484abd87
format: sdf
definition:
WRB
  Mrv0541 02231217212D          

 22 23  0  0  0  0            999 V2000
   -1.8217   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361   -0.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    0.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    0.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651   -0.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -0.9132    0.0000 Br  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
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04007

> <SMILES>
CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)

> <INCHI_KEY>
InChIKey=MPXYCOHVHSXSDC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96302648357561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
369.080037556

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20BrN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.7561466539999997

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
370.245

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.999371066153262

> <JCHEM_PKA_STRONGEST_BASIC>
7.6277579379562885

> <JCHEM_POLAR_SURFACE_AREA>
98.46

> <JCHEM_REFRACTIVITY>
87.52890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromo-WR99210

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04007

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bromo-WR99210

$$$$


definition_checksum: 2ee994cea84d24a1611212542a38b3a3
format: sdf
definition:
  Mrv0541 02231217212D          

 26 29  0  0  0  0            999 V2000
   -2.2902    3.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -0.5103    0.0000 Zn  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
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    0.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 16 21  4  0  0  0  0
 21 22  4  0  0  0  0
 14 22  4  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 12 26  2  0  0  0  0
  6 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04008

> <SMILES>
NC(=N)C1=CC2=C(C=C1)N([Zn])C(Cc1nc3ccc(cc3n1)C(N)=N)=N2

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.59324224391413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
394.063289066

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14N8Zn

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-carbamimidoyl-2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)methyl]-1H-1,3-benzodiazol-1-yl}zinc

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.7919999999999998

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
395.756

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.084193729651776

> <JCHEM_POLAR_SURFACE_AREA>
143.33999999999997

> <JCHEM_REFRACTIVITY>
115.7752

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-carbamimidoyl-2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)methyl]-1,3-benzodiazol-1-yl}zinc

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04008

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(5-Amidino-Benzimidazolyl)Methane Zinc

$$$$


definition_checksum: a4caf79dbe981c919e599ba0f3f7f240
format: sdf
definition:
  Mrv0541 02231217212D          

 45 52  0  0  1  0            999 V2000
   -6.3216   -0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938   -0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   -1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -3.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -3.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -4.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  2  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 10 37  1  0  0  0  0
 38 37  1  1  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 12 40  1  0  0  0  0
 18 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04009

> <SMILES>
COC(=O)CCC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5N6C(=CC7=C(C)C(CCC(=O)OC)=C8C=C1N2[Fe@@]6(N78)N34)C(C)=C5C=C

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-4;+4/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-;

> <INCHI_KEY>
InChIKey=BKKVXUGDBLTOLY-YPFLCKFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
74.17681663336981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
644.208597793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H36FeN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(1R)-9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
8.2304

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
644.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.726607460752307

> <JCHEM_POLAR_SURFACE_AREA>
72.32

> <JCHEM_REFRACTIVITY>
179.3076

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1R)-9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04009

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dimethyl Propionate Ester Heme

$$$$


name: BZC
definition_checksum: bd71139d08b3ddac02cfc2aa4b0a6aca
format: sdf
definition:
BZC
  Mrv0541 02231217212D          

 20 22  0  0  0  0            999 V2000
    1.0314    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -0.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -1.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -1.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04010

> <SMILES>
COC1=CC=CC(=C1)C1=NC2=C(N1)C=CC=C2C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)

> <INCHI_KEY>
InChIKey=NVVWVYYHTKCIAE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.61538452386067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.100776675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.9772432770000004

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
267.2826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.325615014164125

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326779213243242

> <JCHEM_PKA_STRONGEST_BASIC>
4.071147647229012

> <JCHEM_POLAR_SURFACE_AREA>
81.00000000000001

> <JCHEM_REFRACTIVITY>
85.61170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04010

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3'-Methoxyphenyl) Benzimidazole-4-Carboxamide

$$$$


definition_checksum: 2661fbd114fc86cea6945b06323571e5
format: sdf
definition:
  Mrv0541 02231217212D          

 34 39  0  0  0  0            999 V2000
    7.8475    6.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    6.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8475    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    4.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    4.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    6.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.2374    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 11 15  4  0  0  0  0
 15 16  4  0  0  0  0
  8 16  4  0  0  0  0
 13 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 20 24  4  0  0  0  0
 24 25  4  0  0  0  0
 17 25  4  0  0  0  0
 22 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
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04011

> <SMILES>
CN(C)C1=CC=C(C=C1)c1nc2ccc(cc2n1)-c1nc2ccc(cc2n1)N1CCN(C)CC1

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.92627116165409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
449.232793899

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H27N7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-1,3-benzodiazol-2-yl]-1,3-benzodiazol-2-yl}aniline

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.954129487333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
449.5502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.792763776983348

> <JCHEM_POLAR_SURFACE_AREA>
61.28000000000001

> <JCHEM_REFRACTIVITY>
157.84249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-1,3-benzodiazol-2-yl]-1,3-benzodiazol-2-yl}aniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04011

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole

$$$$


name: TST
definition_checksum: 88e0ed3bdcd925b463c6fe625379b85d
format: sdf
definition:
TST
  Mrv0541 02231217212D          

 29 30  0  0  0  0            999 V2000
    1.6010   -0.5816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.5816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.1329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1885    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    1.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6010    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    2.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    2.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -0.5816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365   -1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -1.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    0.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    1.0561    0.0000 H   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
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5 28  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  1  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04012

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=GFEHACHKMVZGNQ-HOTGVXAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.56813912418018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
414.128313332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26N2O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-methyl-2-{[(3R)-4-[(4-methylbenzene)sulfonyl]thiomorpholin-3-yl]formamido}pentanoic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.3087396276666663

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
414.539

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.084792122217149

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3746897965390183

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917562882342471

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
105.2115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04012

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine

$$$$


definition_checksum: a2ce0316f23d747444157057c208377a
format: sdf
definition:
  Mrv0541 02231217212D          

 19 19  0  0  1  0            999 V2000
    3.4000    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  6  0  0  0
  6 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04013

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m0/s1

> <INCHI_KEY>
InChIKey=ZQTAMPRAONLFQI-HYMLEYLXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.819679891618144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
280.090665498

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N2O8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.3915571756666667

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MASS>
280.2319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485677350886885

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.951047358724084

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980878065530314

> <JCHEM_POLAR_SURFACE_AREA>
171.57000000000002

> <JCHEM_REFRACTIVITY>
56.8129

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(2R,3S,4R,5R,6S)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04013

> <DRUG_GROUPS>
experimental

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

$$$$


name: ATU
definition_checksum: ac823a7312d5dbb0ee0026e6e82d5f79
format: sdf
definition:
ATU
  Mrv0541 02231217212D          

 22 25  0  0  0  0            999 V2000
    1.7699   -1.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -2.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -0.4588    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8697   -1.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160   -0.0081    0.0000 O   0  5  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
  2  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04014

> <SMILES>
[O-][N+](=O)C1=CC2=C(NC3=C2CC(=O)NC2=C3C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)

> <INCHI_KEY>
InChIKey=OLUKILHGKRVDCT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.68257323011047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
293.080041233

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(11),2(7),3,5,12,14,16-heptaen-9-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.678022855

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
293.2768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.463152504545771

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.448507212589966

> <JCHEM_PKA_STRONGEST_BASIC>
-5.148904670146693

> <JCHEM_POLAR_SURFACE_AREA>
90.71000000000001

> <JCHEM_REFRACTIVITY>
83.00979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(11),2(7),3,5,12,14,16-heptaen-9-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04014

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alsterpaullone

$$$$


definition_checksum: a297d155db55ea400c628e45757d7917
format: sdf
definition:
  Mrv0541 02231217212D          

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

> <DATABASE_ID>
DB04015

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=CZRBNMUARBZMHQ-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.337461549597016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
169.032635835

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H12NO2PS

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.6796873832934014

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MASS>
169.182

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.24888829864128503

> <JCHEM_PKA_STRONGEST_BASIC>
9.835585662705558

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
39.9087

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04015

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methionine Phosphinate

$$$$


definition_checksum: 32938a2e3a79baa8800b7c84c3db3687
format: sdf
definition:
  Mrv0541 02231217212D          

 49 55  0  0  1  0            999 V2000
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.7145   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  6  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  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
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 36 45  1  0  0  0  0
 40 45  1  0  0  0  0
 35 46  1  6  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04016

> <SMILES>
CN(C1CCN(CC1)C(=O)C1=CC2=CC=CC=C2C=C1)C(=O)C1=CC2=CC=CC=C2C=C1C(=O)[C@@H](C1=CC=CC2=CC=CC=C12)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1

> <INCHI_KEY>
InChIKey=XUJQPDQURBZEGJ-KXQOOQHDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
70.01123494904837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
670.223273374

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H35N2O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-2-{3-[methyl({1-[(naphthalen-2-yl)carbonyl]piperidin-4-yl})carbamoyl]naphthalen-2-yl}-1-(naphthalen-1-yl)-2-oxoethyl]phosphonic acid

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
5.075798046751133

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MASS>
670.6895

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.069050464153353

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5643835534742694

> <JCHEM_PKA_STRONGEST_BASIC>
0.22410794456198413

> <JCHEM_POLAR_SURFACE_AREA>
115.22

> <JCHEM_REFRACTIVITY>
190.42419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-{3-[methyl({1-[(naphthalen-2-yl)carbonyl]piperidin-4-yl})carbamoyl]naphthalen-2-yl}-1-(naphthalen-1-yl)-2-oxoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04016

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3-({Methyl[1-(2-Naphthoyl)Piperidin-4-Yl]Amino}Carbonyl)-2-Naphthyl]-1-(1-Naphthyl)-2-Oxoethylphosphonic Acid

$$$$


name: MLG
definition_checksum: fd086cbb3ad9955e26c14d3422b5c2c7
format: sdf
definition:
MLG
  Mrv0541 02231217212D          

 17 17  0  0  0  0            999 V2000
   -1.9619   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -1.3723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    1.1027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    0.2777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04017

> <SMILES>
CN(CCCOC1=CC=C(Cl)C=C1Cl)CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3

> <INCHI_KEY>
InChIKey=BTFHLQRNAMSNLC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.351271571215335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
271.053069521

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15Cl2NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2,4-dichlorophenoxy)propyl](methyl)(prop-2-yn-1-yl)amine

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.330351210333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
272.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.395408528659175

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
72.59550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(2,4-dichlorophenoxy)propyl](methyl)prop-2-yn-1-ylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04017

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyl-N-Propargyl-3-(2,4-Dichlorophenoxy)Propylamine

$$$$


definition_checksum: dc4de14fd4754f1ce5b9947e10732deb
format: sdf
definition:
  Mrv0541 02231217212D          

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

> <DATABASE_ID>
DB04018

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)

> <INCHI_KEY>
InChIKey=XSSNABKEYXKKMK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.84555182090078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
118.05646902

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10N2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(propan-2-ylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.9792875456666668

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
118.201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.556200224859513

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
44.24510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropylsulfanylmethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04018

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Isopropyl-Isothiourea

$$$$


definition_checksum: 63a32117cb2cb693b05a824ccf337b08
format: sdf
definition:
  Mrv0541 02231217212D          

 33 36  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 S   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
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 11 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  2  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04020

> <SMILES>
OC1=CC=C(CCNC2=NC(SCCCC3=CC=C(Cl)C=C3)=NC(=N2)N2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)

> <INCHI_KEY>
InChIKey=AIBKIFHSQQYXLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.39941179166924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
484.181207977

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29ClN6OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(piperazin-1-yl)-1,3,5-triazin-2-yl)amino]ethyl}phenol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
6.043618308874072

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
485.045

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.872772192060673

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.260717825986447

> <JCHEM_PKA_STRONGEST_BASIC>
8.657600437019271

> <JCHEM_POLAR_SURFACE_AREA>
86.2

> <JCHEM_REFRACTIVITY>
140.66739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(piperazin-1-yl)-1,3,5-triazin-2-yl)amino]ethyl}phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04020

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol

$$$$


name: MF2
definition_checksum: 71b1f82f076bf80ba94ead3c618d5e7c
format: sdf
definition:
MF2
  Mrv0541 02231217212D          

 21 21  0  0  0  0            999 V2000
   -1.9448   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -1.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3739   -0.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739    0.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6594    0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    0.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    0.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -1.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  2 20  1  1  0  0  0
  3 15  1  0  0  0  0
 15  4  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  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 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04021

> <SMILES>
[H][C@]1(C)CN(CCCCCCCCNC=O)C[C@@]([H])(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/t14-,15+

> <INCHI_KEY>
InChIKey=UXVBAZRPAJEAHR-GASCZTMLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.43643345302617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.230728214

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H30N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}formamide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.133580219666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
270.4109

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.357986261083813

> <JCHEM_PKA_STRONGEST_BASIC>
8.356014890783648

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
78.7173

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl}formamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MF268

$$$$


definition_checksum: 0ac7dd48939c963f453f540dc795b4b8
format: sdf
definition:
  Mrv0541 02231217212D          

 36 38  0  0  1  0            999 V2000
   -2.7900    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    2.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646    3.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    2.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    1.3295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9288    1.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    0.3375    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    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.0750    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.0750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7678   -0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547   -1.3571    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6027   -0.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -1.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -1.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -2.7161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -2.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -3.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.6150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9688    0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    4.3669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 22 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  1  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04022

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5+,6-,9+/m0/s1

> <INCHI_KEY>
InChIKey=BUFLLCUFNHESEH-FULWYAMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
44.26550326480424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
602.956990191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N5O17P4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-3.982041704281301

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MASS>
603.1603

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
2.086691829420155

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0963984795663704

> <JCHEM_PKA_STRONGEST_BASIC>
1.627341152760762

> <JCHEM_POLAR_SURFACE_AREA>
341.3399999999999

> <JCHEM_REFRACTIVITY>
108.11269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04022

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-5',3'-Tetraphosphate

$$$$


definition_checksum: fbe4fe76b952db0c3da275c36eb9eaed
format: sdf
definition:
  Mrv0541 02231217212D          

 40 43  0  0  1  0            999 V2000
   -3.2495    2.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565    2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    1.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    1.8780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379    1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309    0.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953    0.1324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3884   -0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -0.8596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5877   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587   -1.2721    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5712   -1.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -1.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298   -1.2721    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3173   -1.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423   -0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -1.2721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4136   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -1.2721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1281   -2.0971    0.0000 C   0  0  2  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
    1.4136   -2.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4136   -3.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -2.0971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0153   -2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -1.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2273   -2.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078   -0.5821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4283   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    2.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675    3.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    3.1697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 24 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  1  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04023

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8+,9-,10+,13+,15+/m0/s1

> <INCHI_KEY>
InChIKey=DNBSDUDYNPJVCN-KXHDAMSKSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
49.83489060451126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
619.056417359

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23N5O17P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-5.228105531442327

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MASS>
619.3246

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.7705187470108554

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.897210282180735

> <JCHEM_PKA_STRONGEST_BASIC>
1.2984015764734096

> <JCHEM_POLAR_SURFACE_AREA>
344.49999999999994

> <JCHEM_REFRACTIVITY>
118.3787

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04023

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine 5'-(Trihydrogen Diphosphate), P'-D-Mannopyranosyl Ester

$$$$


definition_checksum: de9a5d10c00ce2218eada9e8c713310b
format: sdf
definition:
  Mrv0541 02231217212D          

 25 27  0  0  1  0            999 V2000
   -4.9224   -1.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -0.7062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6369   -0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3514   -0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079    0.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -0.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -0.2937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6928    0.5267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3059    1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343    1.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    0.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.0162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0253   -0.6293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8538   -1.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -0.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    1.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    0.3245    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
  2  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  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04024

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N7O5/c14-5(1-21)12(24)19-7-6(2-22)25-13(9(7)23)20-4-18-8-10(15)16-3-17-11(8)20/h3-7,9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,7+,9-,13-/m1/s1

> <INCHI_KEY>
InChIKey=ITDKSTILAWHDJI-IZIMKHQASA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.6066547038866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
353.144766753

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N7O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-N-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-hydroxypropanamide

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-3.781274632333333

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
353.3339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.017069075598666

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.170338698790935

> <JCHEM_PKA_STRONGEST_BASIC>
7.849248532107073

> <JCHEM_POLAR_SURFACE_AREA>
194.66

> <JCHEM_REFRACTIVITY>
83.69420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-N-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-hydroxypropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04024

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-L-Seryl-3'-Amino-(3'-Deoxy)-Adenosine

$$$$


definition_checksum: 31fb7d396575d1cb70bc7bb48099f39f
format: sdf
definition:
  Mrv0541 02231217212D          

 10 11  0  0  1  0            999 V2000
    0.0771    0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987   -0.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -0.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7382   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.9281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6074   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223   -1.3558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5331   -2.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04026

> <SMILES>
CN1[C@H]2CC[C@@H]1C[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+

> <INCHI_KEY>
InChIKey=CYHOMWAPJJPNMW-JIGDXULJSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.044828452194743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
141.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.03356066499999985

> <ALOGPS_LOGS>
0.66

> <JCHEM_MASS>
141.2108

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.160811554696018

> <JCHEM_PKA_STRONGEST_BASIC>
9.695886905323272

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
40.593799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pseudotropine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04026

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pseudotropine

$$$$


definition_checksum: dac54d73bc59043f55e8c6780769f651
format: sdf
definition:
  Mrv0541 02231217212D          

 12 11  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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04027

> <SMILES>
N[C@@H](CCCNC(N)=[NH2+])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1

> <INCHI_KEY>
InChIKey=ODKSFYDXXFIFQN-BYPYZUCNSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.390880476289787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
175.119500744

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H15N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[amino({[(4S)-4-amino-4-carboxybutyl]amino})methylidene]azanium

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-3.1559373774200568

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
175.2089

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4118378885304885

> <JCHEM_PKA_STRONGEST_BASIC>
12.41100429474531

> <JCHEM_POLAR_SURFACE_AREA>
126.96000000000001

> <JCHEM_REFRACTIVITY>
54.7231

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-arginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04027

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Arginine

$$$$


definition_checksum: 41de5ce7ef51c9b715053f85f466c0af
format: sdf
definition:
  Mrv0541 02231217212D          

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

> <DATABASE_ID>
DB04028

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=KYPWIZMAJMNPMJ-FSIIMWSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.495456158843078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
148.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-1.1953345703333336

> <ALOGPS_LOGS>
0.76

> <JCHEM_MASS>
148.1571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86966577993596

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.433746026821177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1878166539528996

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
33.2826

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abequose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tyvelose

$$$$


name: NFA
definition_checksum: 647f2479d77d98644e1f00f2dfe61607
format: sdf
definition:
NFA
  Mrv0541 02231217222D          

 13 13  0  0  0  0            999 V2000
   -0.2427    1.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    0.7680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863    2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  2  0  0  0  0
  3 12  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
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04029

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=OBSIQMZKFXFYLV-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.577032452053203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
164.094963016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenylpropanamide

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.27067243933333324

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
164.2044

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.337788111465454

> <JCHEM_PKA_STRONGEST_BASIC>
8.016671022162884

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
46.93850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylalanine amide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylalanine Amide

$$$$


name: 826
definition_checksum: ee1f07e0df9a1d247cd44e2ff2cdd7fe
format: sdf
definition:
826
  Mrv0541 02231217222D          

 30 34  0  0  0  0            999 V2000
    6.5105   -1.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573    1.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    0.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    1.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    3.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    2.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  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 15  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 18  1  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 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04030

> <SMILES>
OC1=CC=C(CN2C3=C(CCN(C3)C(=O)C3=CC=C(O)C=C3)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2

> <INCHI_KEY>
InChIKey=ADXYEWMDAGIULV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.58453941520328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
398.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({9-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}carbonyl)phenol

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.395381521666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
398.4538

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.278063701250778

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.450499823196811

> <JCHEM_PKA_STRONGEST_BASIC>
-0.610417465401014

> <JCHEM_POLAR_SURFACE_AREA>
65.7

> <JCHEM_REFRACTIVITY>
117.28710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({9-[(4-hydroxyphenyl)methyl]-1H,3H,4H-pyrido[3,4-b]indol-2-yl}carbonyl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04030

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole

$$$$


definition_checksum: 5f11b2312c7c5bf04807b4d6580e3678
format: sdf
definition:
  Mrv0541 02231217222D          

 12 11  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545    1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    2.2359    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1394    0.6753    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0881    0.8769    0.0000 O   0  5  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  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  3   7  -1   8  -1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04031

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6NO3.H2O.3O.V/c4-2(1-5)3(6)7;;;;;/h2H,1,4H2,(H,6,7);1H2;;;;/q-1;;3*-1;+2/p-1/t2-;;;;;/m0...../s1

> <INCHI_KEY>
InChIKey=SYKYEBJDHHGBFL-PUAMRSTPSA-M

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
15.65410496715982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
219.966215258

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_FORMULA>
C3H7NO7V

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-amino-2-carboxyethoxy](hydroxy)vanadiumtris(olate)

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-5.8255355749019575

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
220.0317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.246223298689074

> <JCHEM_PKA_STRONGEST_BASIC>
7.679059263264792

> <JCHEM_POLAR_SURFACE_AREA>
161.96

> <JCHEM_REFRACTIVITY>
27.719900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
serine vanadate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04031

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Serine Vanadate

$$$$


definition_checksum: d0c7a65254e243df7555aae5dd1d3d36
format: sdf
definition:
  Mrv0541 02231217222D          

 34 38  0  0  0  0            999 V2000
   -4.1491  -10.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -9.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637   -9.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -9.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -9.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -9.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -8.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -8.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -7.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -7.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -6.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -7.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -6.6087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -7.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -5.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -6.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -2.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  1  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  2  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
    1.3012   -0.1208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 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  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  2  0  0  0  0
 25 23  1  6  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 25 34  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 29 34  1  0  0  0  0
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04032

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCNC(=O)C12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-

> <INCHI_KEY>
InChIKey=RCSLIFYNVZXHOC-PHWDIDRRSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05861433583983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
483.255562755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H37N3O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}adamantane-1-carboxamide

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.1027804743333345

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MASS>
483.666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.356868450591573

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.91393942404464

> <JCHEM_PKA_STRONGEST_BASIC>
4.628965873525177

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
136.63959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}adamantane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04032

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide

$$$$


name: ZAH
definition_checksum: 490f9448d25777f7df538e855f43cf7e
format: sdf
definition:
ZAH
  Mrv0541 02231217222D          

 25 26  0  0  0  0            999 V2000
   -3.0720   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -1.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -1.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -0.1662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4525    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    0.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -1.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.1694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7178    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -0.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    0.4614    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
  4  1  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04033

> <SMILES>
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1

> <INCHI_KEY>
InChIKey=RSSOZTMMMIWOJB-AAEUAGOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.81945639802599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
320.13722176

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.320046122

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
320.3404

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.451031188080261

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6270093740791585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.425919783463403

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
81.16380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04033

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Z-Ala Prolinal

$$$$


definition_checksum: da0dd3b5bf8b484ab1a7d0787de76caf
format: sdf
definition:
  Mrv0541 02231217222D          

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

> <DATABASE_ID>
DB04034

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=FNZLKVNUWIIPSJ-RFZPGFLSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.053697318747187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
230.01915384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.7602629813333333

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MASS>
230.1098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.504370847667953

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4785529591465414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3276267100529333

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
42.472199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04034

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ribulose-5-Phosphate

$$$$


name: CB4
definition_checksum: 3361556492ee6234ec13083fbd7adc07
format: sdf
definition:
CB4
  Mrv0541 02231217222D          

 22 22  0  0  0  0            999 V2000
   -2.6225   -0.2714    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -1.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -2.3659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -2.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -3.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -1.5813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    2.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04035

> <SMILES>
CC(C)(O\N=C(/C(=O)NCB(O)O)C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-

> <INCHI_KEY>
InChIKey=ZECCQELUYUPTSB-UUASQNMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.591698117867914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
330.080535388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15BN4O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(dihydroxyboranyl)methyl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.06043165973269447

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
330.125

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.122779307483222

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.073804362382451

> <JCHEM_PKA_STRONGEST_BASIC>
4.132409016223528

> <JCHEM_POLAR_SURFACE_AREA>
167.35999999999999

> <JCHEM_REFRACTIVITY>
71.4337

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)[(dihydroxyboranyl)methylcarbamoyl]methylidene]amino]oxy}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04035

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pinacol[[2-Amino-Alpha-(1-Carboxy-1-Methylethoxyimino)-4-Thiazoleacetyl]Amino]Methaneboronate

$$$$


definition_checksum: 2cc178dcb423344bdb1ca2bf968b699e
format: sdf
definition:
  Mrv0541 02231217222D          

 49 51  0  0  1  0            999 V2000
    0.7642    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.3160    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3792   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    0.3160    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6331   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641    0.7285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1177    0.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698    1.0060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2573    1.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5928    2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    1.5490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8372    2.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    1.8461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976    2.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4902    0.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0423    1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7959    1.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7097    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9027    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6478   -0.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1998   -1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0068   -1.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2617   -0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0687   -0.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.1410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0662    1.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    1.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385   -0.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    1.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964    0.7285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    1.1410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04036

> <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)NCCSS

> <INCHI_IDENTIFIER>
InChI=1S/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16-,20+/m0/s1

> <INCHI_KEY>
InChIKey=REVPHPVBPSIEKM-VPHNIEJBSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
70.14652028296061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
799.087279055

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H36N7O16P3S2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-6.450121364108416

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MASS>
799.599

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045082301889

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479617143527

> <JCHEM_PKA_STRONGEST_BASIC>
4.946033856071166

> <JCHEM_POLAR_SURFACE_AREA>
346.5599999999999

> <JCHEM_REFRACTIVITY>
168.50830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04036

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coenzyme a Persulfide

$$$$


name: CBT
definition_checksum: 6f9dd72625f0dfad914f0f7ee1f7aa4d
format: sdf
definition:
CBT
  Mrv0541 02231217222D          

 22 24  0  0  0  0            999 V2000
   -3.5963   -0.7564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    0.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -0.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -1.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -0.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -0.7564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.3439    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  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 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04037

> <SMILES>
ClC1=CC=C(CN(CC2=CC=C(Cl)C=C2)C2=NNN=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-22(15-18-20-21-19-15)10-12-3-7-14(17)8-4-12/h1-8H,9-10H2,(H,18,19,20,21)

> <INCHI_KEY>
InChIKey=UOUXILZUBDIWQU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.789034586136836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
333.054800855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13Cl2N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.076553807999999

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
334.203

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.498758951268215

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3158023698526695

> <JCHEM_POLAR_SURFACE_AREA>
57.7

> <JCHEM_REFRACTIVITY>
91.2185

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-bis[(4-chlorophenyl)methyl]-2H-1,2,3,4-tetrazol-5-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04037

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-Bis(4-Chlorobenzyl)-1h-1,2,3,4-Tetraazol-5-Amine

$$$$


definition_checksum: 0b8eebaf20fd3aeb504172302cda1dc3
format: sdf
definition:
  Mrv0541 02231217222D          

 29 32  0  0  1  0            999 V2000
   -0.5116   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 C   0  0  0  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
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   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  0  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  0  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  2  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  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 14  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04038

> <SMILES>
CC(C)[C@H](C)\C=C\[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22+,24+,25+,26-,27+,28+/m1/s1

> <INCHI_KEY>
InChIKey=DNVPQKQSNYMLRS-SOWFXMKYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.83575148140086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
396.33921603

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H44O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,11R,14S,15S)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
6.632406989000003

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MASS>
396.6484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
127.13169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergosterol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04038

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ergosterol

$$$$


name: LIM
definition_checksum: 83a9a7da5bc7b9aff92a26b0ae63e2c0
format: sdf
definition:
LIM
  Mrv0541 02231217222D          

 18 17  0  0  0  0            999 V2000
   -5.0142    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9892    0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    1.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    1.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04039

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)

> <INCHI_KEY>
InChIKey=CJTNJZWHYGHVCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76339933439015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
256.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxopentadecanoic acid

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.1447307513333325

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
256.381

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053950588383103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
73.17579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-pentadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04039

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Oxo-Pentadecanoic Acid

$$$$


definition_checksum: 100d4a38b6a5da6bd30bba7bf6cca8df
format: sdf
definition:
  Mrv0541 02231217222D          

 39 42  0  0  1  0            999 V2000
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -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
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  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
 28 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04040

> <SMILES>
OC[C@@H]1O[C@H](OC2=CC(=CC(=C2)[N+]([O-])=O)C(=O)NC(CN2CCOCC2)CN2CCOCC2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20-,21+,22-,24-/m0/s1

> <INCHI_KEY>
InChIKey=MCMWCTMAKPQTPI-UOAPUEHGSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.73392053949411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
556.238058014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H36N4O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1,3-bis(morpholin-4-yl)propan-2-yl]-3-nitro-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.924031838333333

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MASS>
556.5628

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.05626619090567

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181076630158673

> <JCHEM_PKA_STRONGEST_BASIC>
6.508175885818031

> <JCHEM_POLAR_SURFACE_AREA>
199.23999999999995

> <JCHEM_REFRACTIVITY>
135.3405

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1,3-bis(morpholin-4-yl)propan-2-yl]-3-nitro-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04040

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Morpholin-4-Yl-1-Morpholin-4-Ylmethyl-Ethyl)-3-Nitro-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide

$$$$


definition_checksum: d7d6be96695c30b8dd966d4a8e3fbd79
format: sdf
definition:
  Mrv0541 02231217222D          

 42 44  0  0  1  0            999 V2000
    7.6137   -7.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155   -7.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6229   -6.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -7.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -7.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376   -6.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -7.8585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8487   -7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -6.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450   -6.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -5.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -5.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -4.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912   -5.1681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -8.6593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6321   -8.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -9.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -9.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211  -10.7186    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2174   -9.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358  -10.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432  -10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450   -9.2314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339  -11.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266  -11.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247  -12.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174  -12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155  -13.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211  -13.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284  -13.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303  -12.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376  -12.4348    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8395  -11.6339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4432  -13.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192  -14.4941    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8118  -14.7229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4247  -15.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118   -5.7992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8026   -6.8288    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
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17  7  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 23 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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  CHG  6  21  -1  34   1  35  -1  37   1  38  -1  41  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04041

> <SMILES>
N[C@H](COC(=O)[C@@H](NC(=O)CC1=CC=CS1)[C@H]1NC(C([O-])=O)=C(CS1)\C=C\C1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/p-2/b4-3+/t16-,20+,21+/m1/s1

> <INCHI_KEY>
InChIKey=GPHOELDACAWWAE-OFKRYJGVSA-L

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
57.22533361725528

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
619.067897919

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C24H21N5O11S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1R)-2-[(2R)-2-amino-2-carboxylatoethoxy]-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
-0.7598586438029602

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
619.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1930177786742076

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7159100675843755

> <JCHEM_PKA_STRONGEST_BASIC>
8.60200318644413

> <JCHEM_POLAR_SURFACE_AREA>
265.34999999999997

> <JCHEM_REFRACTIVITY>
171.2316

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrocefin acyl-serine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nitrocefin Acyl-Serine

$$$$


definition_checksum: 09feb6222f7adb801f46a255f9906739
format: sdf
definition:
  Mrv0541 02231217222D          

 47 51  0  0  1  0            999 V2000
    3.0999   -0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -0.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9565   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -3.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -4.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -4.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -5.3262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7861   -5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -5.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -5.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -5.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900   -6.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221   -6.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -5.8873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6566   -6.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -5.7644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8671   -6.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -5.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6376   -5.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -5.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -5.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -6.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -6.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636   -6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -5.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -5.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -4.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -3.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -2.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    0.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -4.0387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -3.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 33 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
  8 46  1  0  0  0  0
 46 47  2  0  0  0  0
  5 47  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04042

> <SMILES>
CO[C@H](O)C1=CC=C(CN2[C@H](COC3=CC=CC=C3)[C@@H](O)[C@H](O)[C@H](COC3=CC=CC=C3)N(CC3=CC=C(CO)C=C3)S2(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32+,33+,34+,35-/m0/s1

> <INCHI_KEY>
InChIKey=XLJNZONSWKENRP-DEVDXAACSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
68.86851454772467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
664.245451578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H40N2O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R,6S)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]phenyl}methyl)-7-{[4-(hydroxymethyl)phenyl]methyl}-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepane-1,1-dione

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.0719881340000006

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
664.765

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.139289438226509

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.657702798273569

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7968317222135646

> <JCHEM_POLAR_SURFACE_AREA>
149.23000000000002

> <JCHEM_REFRACTIVITY>
175.4673

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R,6S)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]phenyl}methyl)-7-{[4-(hydroxymethyl)phenyl]methyl}-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepane-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04042

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol

$$$$


definition_checksum: cd09c36702b70876ec5f1fa26181a9d5
format: sdf
definition:
  Mrv0541 02231217222D          

 53 58  0  0  1  0            999 V2000
   -2.2669    2.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    3.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6661    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    3.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    3.5491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0713    3.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    3.2936    0.0000 Fe  0  0  2  0  0  0  0  0  0  0  0  0
    5.2536    2.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    2.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6887   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582   -0.1241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1115   -0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073   -0.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    0.2961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1041    0.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7892    0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    2.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    5.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962    4.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    5.3656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1903    6.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    6.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667    5.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    4.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358    4.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    4.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 25 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 14 51  1  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04043

> <SMILES>
OC(=O)CCCCCC\C=C/[C@@H]1O[Fe@]23ON1CCCC[C@@H](NC(=O)[C@@H]1CO[C@H](N1)C1=CC=CC=C1O2)C(=O)OCCC(=O)N[C@@H]1CCCCN(O3)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50N5O12.Fe/c41-28-16-8-7-13-24(28)33-38-27(23-52-33)32(46)37-26(35(48)51-22-19-29(42)36-25-14-9-12-21-40(50)34(25)47)15-10-11-20-39(49)30(43)17-5-3-1-2-4-6-18-31(44)45;/h5,7-8,13,16-17,25-27,30,33,38,41H,1-4,6,9-12,14-15,18-23H2,(H,36,42)(H,37,46)(H,44,45);/q-3;+4/p-1/b17-5-;/t25-,26-,27+,30+,33+;/m1./s1

> <INCHI_KEY>
InChIKey=GJJULHJRORAZCG-QMDLAEJKSA-M

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
76.77507232756788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
787.27271419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H49FeN5O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z)-9-[(1S,9S,12S,15R,22R,30S)-13,16,20,37-tetraoxo-2,10,17,28,29,36-hexaoxa-14,21,27,31,38-pentaaza-1-ferrahexacyclo[13.13.7.1^{1,31}.1^{9,12}.1^{22,27}.0^{3,8}]octatriaconta-3,5,7-trien-30-yl]non-8-enoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.109971075643531

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
787.635

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.285457849601778

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.859869811471125

> <JCHEM_PKA_STRONGEST_BASIC>
6.1223083532085045

> <JCHEM_POLAR_SURFACE_AREA>
203.52999999999997

> <JCHEM_REFRACTIVITY>
181.08500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxymycobactin T

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04043

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxymycobactin T

$$$$


name: 194
definition_checksum: 8b1a7faa87740132eafc767f270cd266
format: sdf
definition:
194
  Mrv0541 02231217222D          

 31 33  0  0  0  0            999 V2000
   -1.5933    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    2.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -0.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -1.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    1.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    1.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    2.2635    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4080    2.6760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9791    2.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  CHG  2  29   1  30  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04044

> <SMILES>
OC(=O)C1=C(C=C(OC2=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=CC=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)

> <INCHI_KEY>
InChIKey=NAQUAVBNIYTIIS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08116462822825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
422.075015434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H14N2O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(3-nitrobenzene)amido]phenoxy}benzene-1,2-dicarboxylic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.820567809999999

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
422.3445

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.525048930454469

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8357849646936115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.133766967179324

> <JCHEM_POLAR_SURFACE_AREA>
158.75

> <JCHEM_REFRACTIVITY>
109.6694

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(3-nitrobenzamido)phenoxy]benzene-1,2-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04044

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid

$$$$


definition_checksum: 8ce29d137fc47461203d63108cf76211
format: sdf
definition:
  Mrv0541 02231217222D          

 55 57  0  0  1  0            999 V2000
  -16.1885    5.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2361    4.9017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.9731    4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6626    4.9841    0.0000 O   0  0  0  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
  -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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  6  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 37 46  1  1  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
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04045

> <SMILES>
C[C@H](C(O)=O)C(=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/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16-,17+,18-,22-/m1/s1

> <INCHI_KEY>
InChIKey=MZFOKIKEPGUZEN-MVQIFZLOSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
76.53660700782447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
867.131252359

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H40N7O19P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-6.544466738792171

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
867.607

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.829414518245997

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8248176615517999

> <JCHEM_PKA_STRONGEST_BASIC>
4.974397514089584

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
183.12660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04045

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylmalonyl-Coenzyme A

$$$$


definition_checksum: bb6e9d2d1b4ba65384990b31664937c2
format: sdf
definition:
  Mrv0541 02231217222D          

 13 13  0  0  1  0            999 V2000
    2.3907    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2473    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1816    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1816   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2473   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6763   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04046

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

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

> <INCHI_KEY>
InChIKey=HOVAGTYPODGVJG-VOQCIKJUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.375525155354648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
194.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.2894127143333334

> <ALOGPS_LOGS>
0.65

> <JCHEM_MASS>
194.1825

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200415670112982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21139322915757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083281156967

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
40.67459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl β-D-galactoside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04046

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl beta-galactoside

$$$$


definition_checksum: c22c62a296dbed08f8b6e4eb7c35923f
format: sdf
definition:
  Mrv0541 02231217222D          

 22 23  0  0  1  0            999 V2000
   -3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.7309    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 P   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
    3.9849    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
  4 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
  2 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04047

> <SMILES>
NC1=NC2=NC=C(CO[P@](O)(=O)OP(O)(O)=O)N=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1H,2H2,(H,17,18)(H2,14,15,16)(H3,8,9,11,12,13)

> <INCHI_KEY>
InChIKey=AMDUVUKDRBIVAH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
26.760038716710376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
352.992635313

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9N5O8P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-2.368417056581465

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
353.1226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.177647371139539

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.806361992099438

> <JCHEM_PKA_STRONGEST_BASIC>
0.7691859105675413

> <JCHEM_POLAR_SURFACE_AREA>
206.54999999999998

> <JCHEM_REFRACTIVITY>
69.85589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-amino-4-oxo-3H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04047

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[Pterin-6-Yl Methanyl]-Phosphonophosphate

$$$$


definition_checksum: 5ce67ee041f8638c44dc31673190b42e
format: sdf
definition:
  Mrv0541 02231217232D          

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

> <DATABASE_ID>
DB04048

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=LUSWEUMSEVLFEQ-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.87295924602438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
132.053492132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H8N2O3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.0934102453333332

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MASS>
132.1179

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.01964763815361

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.774616853492188

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5552078650871226

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
28.617800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamoyl-alanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04048

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Carbamoyl-Alanine

$$$$


definition_checksum: c9c48cdf1ffca0f9f31b92a2af0596e9
format: sdf
definition:
  Mrv0541 02231217232D          

 31 34  0  0  0  0            999 V2000
   -2.1434   -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
   -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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04049

> <SMILES>
OC1=CC=C(CC(=O)NC2=NC=C(N=C2CC2=CC=CC=C2)C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)

> <INCHI_KEY>
InChIKey=CJIIERPDFZUYPI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.98140532132449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
411.158291553

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H21N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]-2-(4-hydroxyphenyl)acetamide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.596063712

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
411.4525

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.778866302903188

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.179576454200713

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26487024628080247

> <JCHEM_POLAR_SURFACE_AREA>
95.34

> <JCHEM_REFRACTIVITY>
119.68200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coelenteramide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04049

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coelenteramide

$$$$


definition_checksum: b650ba3f6a3ff3fcced94a75f1b1a0ac
format: sdf
definition:
  Mrv0541 02231217232D          

  5  4  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04050

> <SMILES>
CCC[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N/c1-3-4-5-2/h3-4H2,1H3

> <INCHI_KEY>
InChIKey=FFDKYFGBIQQMSR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.233911566507595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
69.057849229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-isocyanopropane

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
-1.079078653542612

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
69.1051

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.216449107408106

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
30.7842

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-propyl isocyanide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04050

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Propyl Isocyanide

$$$$


name: 5PV
definition_checksum: a1be58bf01d6cfe55956ce31cfeedd92
format: sdf
definition:
5PV
  Mrv0541 02231217232D          

 13 13  0  0  0  0            999 V2000
   -1.0563   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -0.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160   -1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04051

> <SMILES>
OC(=O)CCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)

> <INCHI_KEY>
InChIKey=BYHDDXPKOZIZRV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.112580185383017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
178.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenylpentanoic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.944700100333333

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
178.2277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9403773022308055

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.1686

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phenylvaleric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04051

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Phenylvaleric Acid

$$$$


definition_checksum: 531cda575f685d4f433dc338a46cc3fc
format: sdf
definition:
  Mrv0541 02231217232D          

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

> <DATABASE_ID>
DB04052

> <SMILES>
CC1=CC=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

> <INCHI_KEY>
InChIKey=YCOXTKKNXUZSKD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.910251174590538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
122.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dimethylphenol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.696523273

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
122.1644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.46535691814138

> <JCHEM_PKA_STRONGEST_BASIC>
-5.436329497986933

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.1213

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethylphenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Dimethylphenol

$$$$


definition_checksum: 0d83cc1853a241e1af0fedbc23a34499
format: sdf
definition:
  Mrv0541 02231217232D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 P   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04053

> <SMILES>
[O-]P=O

> <INCHI_IDENTIFIER>
InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1

> <INCHI_KEY>
InChIKey=GQZXNSPRSGFJLY-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.239829320703744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
62.963590756

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
O2P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phosphinate

> <JCHEM_LOGP>
-0.5875999999999999

> <JCHEM_MASS>
62.9726

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.067187441773435

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
8.0858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hypophosphite

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04053

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hypophosphite

$$$$


name: PU0
definition_checksum: 04abb31312fbba088b9f7273e7df0168
format: sdf
definition:
PU0
  Mrv0541 02231217232D          

 26 28  0  0  0  0            999 V2000
    0.6116    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    1.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    0.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    1.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -0.9218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    0.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -2.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -0.9218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04054

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)

> <INCHI_KEY>
InChIKey=PASRTKOWXJDFFV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19474359251761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
359.175753178

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22FN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9H-purin-6-amine

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.2795854670000004

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
359.398

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.673368323216167

> <JCHEM_PKA_STRONGEST_BASIC>
0.970980242047012

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
98.3222

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoropurin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04054

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine

$$$$


definition_checksum: 10500814c19346589e6b7001e8fb8aa2
format: sdf
definition:
  Mrv0541 02231217232D          

 28 29  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  3  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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Cl  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 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
 21 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04055

> <SMILES>
CC[N+]1=C(C)C(C(=O)OC(C)C)=C(C2=CC=CC=C2Cl)C(C(O)=O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1

> <INCHI_KEY>
InChIKey=HMSIYRVIPQHZBI-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.98372282130909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
406.105740116

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C20H21ClNO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-6-methyl-5-[(propan-2-yloxy)carbonyl]pyridin-1-ium

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
-0.902169127805078

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MASS>
406.837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.011450635816518

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2423103587943753

> <JCHEM_PKA_STRONGEST_BASIC>
-7.124634285319129

> <JCHEM_POLAR_SURFACE_AREA>
104.78

> <JCHEM_REFRACTIVITY>
105.16969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-5-(isopropoxycarbonyl)-6-methylpyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04055

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium

$$$$


definition_checksum: 5464b20752253e6e49d17a53e8a71a64
format: sdf
definition:
  Mrv0541 02231217232D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04056

> <SMILES>
NC1=CC=CC=C1C(O)=O

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

> <INCHI_KEY>
InChIKey=RWZYAGGXGHYGMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.287028169676379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
137.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminobenzoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.4519027699999998

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
137.136

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.44069433947566

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.892673611619119

> <JCHEM_PKA_STRONGEST_BASIC>
1.9474348350285466

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.0146

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-aminobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04056

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Aminobenzoic Acid

$$$$


definition_checksum: 171a2c015cc6b5fe08af175ffd3c943e
format: sdf
definition:
  Mrv0541 02231217232D          

 57 61  0  0  1  0            999 V2000
   -8.8545   -3.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0699   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4568   -3.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8984   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    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   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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 O   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
   -7.2309   -5.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0379   -5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504   -5.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6179   -6.3225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8109   -6.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984   -6.8655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5779   -6.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423   -7.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273   -8.3728    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122   -9.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947   -7.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -8.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504   -7.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7789   -8.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7041   -7.1430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4186   -7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 10 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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  4 44  1  0  0  0  0
 45 42  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  2  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 45 56  1  0  0  0  0
 56 57  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04057

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(O)(O)=O)N1C=NC(C(N)=O)=C1\C=C\C(=O)N(CC1=CC=C2N=C(N)NC(=O)C2=N1)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26-,30-/m1/s1

> <INCHI_KEY>
InChIKey=XRZABKCMPVBQFX-PXOKFWMZSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
74.67601942069587

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
815.191197975

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H34N9O15P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({4-[(2E)-N-({2-amino-4-oxo-3H,4H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{4-carbamoyl-1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-3.50690883147777

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
815.6374

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.695839966406957

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2095055223228792

> <JCHEM_PKA_STRONGEST_BASIC>
4.330083872095365

> <JCHEM_POLAR_SURFACE_AREA>
381.74000000000007

> <JCHEM_REFRACTIVITY>
190.49720000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({4-[(2E)-N-({2-amino-4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04057

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-Dadf, Msa, Multisubstrate Adduct Inhibitor

$$$$


name: ING
definition_checksum: 62f5684e20ac5517ee7d6ca1ffe2a7b6
format: sdf
definition:
ING
  Mrv0541 02231217232D          

 16 16  0  0  0  0            999 V2000
    1.2858    0.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5713   -0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576   -0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    0.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -0.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    0.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  1  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04058

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=IPWQOZCSQLTKOI-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.458452673413365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
208.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(carbamoylamino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.5629161223333331

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
208.2139

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.178640326211042

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.955318172999714

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5810808738769437

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
53.23680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(carbamoylamino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04058

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-[(Amino)Carbonyl]Phenylalanine

$$$$


name: UI2
definition_checksum: 8d23851329046c060e2660c3da2188db
format: sdf
definition:
UI2
  Mrv0541 02231217232D          

 20 22  0  0  0  0            999 V2000
   -1.1368   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    0.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    1.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    0.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 11 12  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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04059

> <SMILES>
NC(=N)C1=CC2=C(C=CC=C2NC2=NC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)

> <INCHI_KEY>
InChIKey=GRQLDCHTDNYVQI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.37008755410713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
263.117095441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(pyrimidin-2-yl)amino]naphthalene-2-carboximidamide

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.9307117060232042

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
263.2972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.715578982589761

> <JCHEM_PKA_STRONGEST_BASIC>
11.24665843554775

> <JCHEM_POLAR_SURFACE_AREA>
87.68

> <JCHEM_REFRACTIVITY>
89.2772

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04059

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-(Pyrimidin-2-Ylamino)Naphthalene-2-Carboximidamide

$$$$


definition_checksum: 022bc3ecdfae689ffa6329aab766f2fe
format: sdf
definition:
  Mrv0541 02231217232D          

 20 21  0  0  1  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.2280    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100   -0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    0.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04060

> <SMILES>
CC1=CC(=CNC1=O)[C@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16NO7P/c1-6-2-7(4-12-11(6)14)9-3-8(13)10(19-9)5-18-20(15,16)17/h2,4,8-10,13H,3,5H2,1H3,(H,12,14)(H2,15,16,17)/t8-,9-,10+/m1/s1

> <INCHI_KEY>
InChIKey=MUWYCJQCZPFLFI-BBBLOLIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.45689874189471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
305.066438383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,5R)-3-hydroxy-5-(5-methyl-6-oxo-1,6-dihydropyridin-3-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.4179050403333329

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
305.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.262177197563016

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2364284531706913

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6056120902660527

> <JCHEM_POLAR_SURFACE_AREA>
125.32000000000001

> <JCHEM_REFRACTIVITY>
68.57480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-6-oxo-1H-pyridin-3-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04060

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-Methyl-6-Oxo-1,6-Dihydro-Pyridin-3-Yl)-1,2-Dideoxy-Ribofuranose-5-Monophosphate

$$$$


definition_checksum: 03eb52bbe91aae89465a81a7ba5d371b
format: sdf
definition:
  Mrv0541 02231217232D          

 14 15  0  0  1  0            999 V2000
   -0.5837   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  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
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04061

> <SMILES>
N[C@@H](C1CC2=CC=CC=C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=GUDHMDVRURNAHL-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.404244859858643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
191.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetic acid

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-0.770005301135446

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
191.2264

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3985710375166156

> <JCHEM_PKA_STRONGEST_BASIC>
9.56331610106402

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
52.8269

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-amino(2,3-dihydro-1H-inden-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04061

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Amino-2-Indanacetic Acid

$$$$


definition_checksum: ba93fe481a0873015a88a7c507ec42d6
format: sdf
definition:
  Mrv0541 02231217232D          

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

> <DATABASE_ID>
DB04062

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=SHZGCJCMOBCMKK-FPRJBGLDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.281244896234004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
164.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.885629251333333

> <ALOGPS_LOGS>
0.70

> <JCHEM_MASS>
164.1565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.724419195509512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30218058050956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121738272477764

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.3797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-fucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04062

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-D-Fucose

$$$$


definition_checksum: 1d7f0ca0c2c1afec4166011efd3fc117
format: sdf
definition:
  Mrv0541 02231217232D          

 10  9  0  0  1  0            999 V2000
    0.4125   -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
    1.6500   -1.4289    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
    2.4750    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04063

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=ARSWQPLPYROOBG-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.024018754391435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
145.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2,4-dimethylpentanoic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.153916451419139

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MASS>
145.1995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8109346042451366

> <JCHEM_PKA_STRONGEST_BASIC>
9.762221821308753

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.88420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04063

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methylleucine

$$$$


definition_checksum: 67ed724df4323a2f779fbd1cc545616f
format: sdf
definition:
  Mrv0541 02231217232D          

 28 31  0  0  0  0            999 V2000
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   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    1.2375    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
    2.8579    0.8250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  5 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04064

> <SMILES>
COC(=O)C1=C(C)CC(=O)C2=C(O)C3=C(C=C12)C(=O)C1=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3

> <INCHI_KEY>
InChIKey=QHNJNOBWURJIEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70702536236011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
378.073952802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H14O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
4.403908492

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
378.3317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.973059023032963

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.299239360290339

> <JCHEM_PKA_STRONGEST_BASIC>
-2.912463404093523

> <JCHEM_POLAR_SURFACE_AREA>
117.97000000000003

> <JCHEM_REFRACTIVITY>
99.54839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nogalaviketone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04064

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nogalaviketone

$$$$


name: CCB
definition_checksum: dc684bb06628a0200efdcea2adc26090
format: sdf
definition:
CCB
  Mrv0541 02231217232D          

 12 13  0  0  0  0            999 V2000
    0.7488    0.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    0.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04065

> <SMILES>
O=CN(C1CCC1)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2

> <INCHI_KEY>
InChIKey=DWGVYBRKKSJLNS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.457882649210813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
167.131014171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclobutyl-N-cyclopentylformamide

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.6332001636666669

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
167.2481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9266663209404489

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
47.994200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclobutyl-N-cyclopentylformamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04065

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Cyclopentyl-N-Cyclobutylformamide

$$$$


name: HC4
definition_checksum: 060c32be0c508ec092e42b53e9971dbc
format: sdf
definition:
HC4
  Mrv0541 02231217232D          

 12 12  0  0  0  0            999 V2000
    1.5326    1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -1.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04066

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

> <INCHI_KEY>
InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.431899091719323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
164.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.832520938333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
164.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.514998441470318

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.002242567462163

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954717586543567

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
45.040800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
para-coumaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04066

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Para-Coumaric Acid

$$$$


definition_checksum: 63299a9d843211638d60051004dd56bf
format: sdf
definition:
  Mrv0541 02231217232D          

 56 59  0  0  1  0            999 V2000
    2.2552    0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    1.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    0.7171    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.0898   -0.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    1.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    0.8085    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1595    0.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    1.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    1.3574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5883    1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6426    2.4046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9292    3.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    2.1817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2011    2.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    2.3887    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390    1.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    3.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677    2.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9243    1.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4360    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2096    2.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1760    1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3817    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    0.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7677   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5620   -0.1551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7662    0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5605    0.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6815    2.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    1.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    0.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    1.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194    0.5341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4454    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1848    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8714    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5052   -0.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926   -0.3807    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  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 50 56  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04067

> <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)NCCSCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21+,22-,23-,27+/m0/s1

> <INCHI_KEY>
InChIKey=FZQUTWRNQJPTSH-URRMKJPSSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
79.60109616710572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
873.157073179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H42N7O17P3S

> <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-{[(4-hydroxyphenyl)methyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-5.111679399459691

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
873.656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.83340450905476

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479618028294

> <JCHEM_PKA_STRONGEST_BASIC>
4.946035012656898

> <JCHEM_POLAR_SURFACE_AREA>
366.7899999999999

> <JCHEM_REFRACTIVITY>
194.0339

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e+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-{[(4-hydroxyphenyl)methyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04067

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxybenzyl Coenzyme A

$$$$


definition_checksum: 29d2a508f0811ef24a9714769d38d647
format: sdf
definition:
  Mrv0541 02231217232D          

 24 25  0  0  1  0            999 V2000
   -1.1962   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5348   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8443   -6.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -6.7067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9839   -7.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -7.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5638   -7.8017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -6.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -6.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -6.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -7.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -7.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -8.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  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
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  6  0  0  0
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04068

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/t5-,6+,8-/m0/s1

> <INCHI_KEY>
InChIKey=WLQBZMZTRNPUDL-BBVRLYRLSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.852744609684606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
390.002945875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13FN2O10P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.1688768149999993

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
390.1528

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1903678595069342

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717215128325412

> <JCHEM_PKA_STRONGEST_BASIC>
-4.27321693877255

> <JCHEM_POLAR_SURFACE_AREA>
171.93

> <JCHEM_REFRACTIVITY>
71.10860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04068

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fudp

$$$$


name: DRG
definition_checksum: 902f66f5c09d5741b16b87023b8a6f2a
format: sdf
definition:
DRG
  Mrv0541 02231217242D          

 15 17  0  0  0  0            999 V2000
   -1.6506    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -1.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -1.1241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881   -0.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04069

> <SMILES>
NC1=NN=C2C(CCC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)

> <INCHI_KEY>
InChIKey=QKVREUJWFZJEJK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.465234294769374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
197.095297367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5H,6H-benzo[h]cinnolin-3-amine

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.1375275769999997

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
197.2358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.875457219603279

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
61.822700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5H,6H-benzo[h]cinnolin-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04069

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-Dihydro-Benzo[H]Cinnolin-3-Ylamine

$$$$


name: DEB
definition_checksum: c6c6eead480af2629ceb2741bbc1cd00
format: sdf
definition:
DEB
  Mrv0541 02231217242D          

 37 37  0  0  0  0            999 V2000
    1.4084    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    0.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8047   -0.4811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0121   -0.7099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8139   -1.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0213   -1.7396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5732   -1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -1.3964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9603   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -0.0235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9695    0.2053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7713    1.0062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0213    1.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2195    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    0.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -2.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640   -2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -0.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -2.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -1.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232   -0.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -0.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    0.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    1.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  6  0  0  0
  2 28  1  1  0  0  0
  3  4  1  0  0  0  0
  3 19  1  1  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 20  1  1  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 21  1  1  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6 22  1  1  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  1  0  0  0
  8 33  1  6  0  0  0
  9 10  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  6  0  0  0
 10 34  1  1  0  0  0
 11 12  1  0  0  0  0
 11 26  1  6  0  0  0
 11 35  1  1  0  0  0
 12 13  1  0  0  0  0
 12 27  1  1  0  0  0
 12 36  1  6  0  0  0
 13 14  1  1  0  0  0
 13 16  1  0  0  0  0
 13 37  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04070

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1

> <INCHI_KEY>
InChIKey=HQZOLNNEQAKEHT-IBBGRPSASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.94271185526419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
386.266838948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H38O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.8691990919999997

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
386.5228

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.51129274306135

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.995469734140837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9607687852504743

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
102.9425

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-deoxyerythronolide B

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04070

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Deoxyerythronolide B

$$$$


definition_checksum: 307952d9f4d40f8b594819b0912e71d4
format: sdf
definition:
  Mrv0541 02231217242D          

 44 48  0  0  1  0            999 V2000
  -12.6566    0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8361    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5006   -0.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.9535    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3637    1.5103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1887    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  CHG  2   9   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04071

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15+,16+,17-,21+/m0/s1

> <INCHI_KEY>
InChIKey=LFERELMXERXKKQ-NYTQINMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.550505825550616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
663.109121631

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N7O14P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-6.281991785582461

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
663.4251

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.671029249758491

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574382315197315

> <JCHEM_PKA_STRONGEST_BASIC>
4.9966936922159135

> <JCHEM_POLAR_SURFACE_AREA>
331.34999999999997

> <JCHEM_REFRACTIVITY>
141.11460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-6-carbamoylpyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04071

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cpad

$$$$


definition_checksum: 7ff4b27d2a3367ef00768ead81b859f7
format: sdf
definition:
  Mrv0541 02231217242D          

 14 13  0  0  1  0            999 V2000
    4.8631    0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.9126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2594    1.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    1.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6883    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    1.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    2.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    2.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    1.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909   -0.0782    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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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>
DB04072

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m0/s1

> <INCHI_KEY>
InChIKey=HHKPKXCSHMJWCF-NOWQDGDBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.340431224198404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
206.042652674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.0135623636666664

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MASS>
206.1501

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.805179537739238

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1668703375685876

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066922204255973

> <JCHEM_POLAR_SURFACE_AREA>
132.13000000000002

> <JCHEM_REFRACTIVITY>
40.4294

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-methylisocitric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Methylisocitric Acid

$$$$


definition_checksum: fc5692576b1f8cc4532963d7643f5db7
format: sdf
definition:
  Mrv0541 02231217242D          

 37 39  0  0  1  0            999 V2000
    0.0000   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  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
   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -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   -7.4250    0.0000 C   0  0  1  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
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    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
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 37  1  0  0  0  0
M  CHG  2  33   1  34  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04073

> <SMILES>
NCCCN1CCN(CCCNC(=O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(=C2)[N+]([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19-,20+,21-,23-/m1/s1

> <INCHI_KEY>
InChIKey=UEIGEWJJVQHIAX-ZFVIQDPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
55.68739151955433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
527.259127807

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H37N5O9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-2.395387279

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MASS>
527.568

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.03665852258565

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181441939901125

> <JCHEM_PKA_STRONGEST_BASIC>
10.174083340407506

> <JCHEM_POLAR_SURFACE_AREA>
206.79999999999998

> <JCHEM_REFRACTIVITY>
133.2329

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04073

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-Nitro-5-(Galactopyranosyl)-Beta-Benzamide

$$$$


definition_checksum: 1655d52c1126fe7dcd859c23d19bce62
format: sdf
definition:
  Mrv0541 02231217242D          

  8  7  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
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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>
DB04074

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

> <INCHI_KEY>
InChIKey=QHKABHOOEWYVLI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.043255629983031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
116.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-oxobutanoic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
1.3093960786666665

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
116.1152

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3715855069017753

> <JCHEM_PKA_STRONGEST_BASIC>
-9.71868553071473

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.191100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ketoisovalerate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04074

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-ketoisovalerate

> <SYNONYMS>
3-Methyl-2-oxobutanoic acid

$$$$


definition_checksum: 88390ef9bc968a6244aba0b695503120
format: sdf
definition:
  Mrv0541 02231217242D          

 13 12  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   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
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  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
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04075

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=RFMMMVDNIPUKGG-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.44029905503902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
189.063722467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11NO5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.1130154166666664

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
189.1659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.288471365407984

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4320224098798344

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1655024188554406

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
40.731500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-L-glutamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04075

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetyl-L-Glutamate

$$$$


definition_checksum: 420b1ec1d74144d8422e5d4f74382c3a
format: sdf
definition:
  Mrv0541 02231217242D          

 10 11  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  1  0  0  0  0
  6 10  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04076

> <SMILES>
O=C1NC=Nc2ncnc12

> <INCHI_IDENTIFIER>
InChI=1S/C5H3N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H,7,8,9,10)

> <INCHI_KEY>
InChIKey=CWQZZPRFMBHEEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.43157244174003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
135.030685738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H3N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
purin-6-one

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.0127074386666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MASS>
135.1035

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3124993926496105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0963678735267544

> <JCHEM_POLAR_SURFACE_AREA>
71.53

> <JCHEM_REFRACTIVITY>
33.068599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypoxanthine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04076

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hypoxanthine

$$$$


definition_checksum: 34578ca01bbd26b57089328ccb6c9abd
format: sdf
definition:
  Mrv0541 02231217242D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04077

> <SMILES>
OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

> <INCHI_KEY>
InChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.93434998006785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
92.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2,3-triol

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.8390140226666665

> <ALOGPS_LOGS>
1.10

> <JCHEM_MASS>
92.0938

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.167747933654137

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605499310321004

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9679773519640786

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
20.516099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycerol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04077

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycerol

$$$$


definition_checksum: 7927e52ab0b3e0019372c6894f8306ec
format: sdf
definition:
  Mrv0541 02231217242D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04078

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

> <INCHI_KEY>
InChIKey=KXUHSQYYJYAXGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.74060040130692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
134.109550448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-methylpropyl)benzene

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.6628236316666665

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
134.2182

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
44.8498

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutylbenzene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04078

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isobutylbenzene

$$$$


definition_checksum: f7232c0e233d405de3434a34b7dbeff0
format: sdf
definition:
  Mrv0541 02231217242D          

 10  9  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04079

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m0/s1

> <INCHI_KEY>
InChIKey=HXYCHJFUBNTKQR-BQBZGAKWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.73646899150624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
148.109944378

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-heptane-1,2,3-triol

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.010779272999999659

> <ALOGPS_LOGS>
0.15

> <JCHEM_MASS>
148.2001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.855586123033117

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.340086027198403

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9720207255961544

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
38.6609

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04079

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptane-1,2,3-Triol

$$$$


name: 791
definition_checksum: 44549196faeea33ce1d88bb2feccc722
format: sdf
definition:
791
  Mrv0541 02231217242D          

 13 13  0  0  0  0            999 V2000
    1.3935    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -1.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -1.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04080

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)

> <INCHI_KEY>
InChIKey=WWYDYZMNFQIYPT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.551192277766333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
180.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylpropanedioic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.3456729826666667

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
180.1574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.421362343924828

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.492681480253036

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
43.657300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylpropanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04080

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU78191

$$$$


definition_checksum: 63bb58a506eb50650dc31d7e898706ac
format: sdf
definition:
  Mrv0541 02231217242D          

 18 19  0  0  1  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 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
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04081

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7+/m0/s1

> <INCHI_KEY>
InChIKey=PYXFWOIZPYXNRU-CAHLUQPWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.345164964774444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.011569016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O4S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.5057126112302431

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
310.413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.43066713439456

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.182345911188957

> <JCHEM_PKA_STRONGEST_BASIC>
7.1251282825612

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
67.71249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04081

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide

$$$$


name: DEM
definition_checksum: 67aa76dc579ca1fdfafd279618e1e0cc
format: sdf
definition:
DEM
  Mrv0541 02231217242D          

 13 12  0  0  0  0            999 V2000
   -3.9449    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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>
DB04082

> <SMILES>
CCCCCCCCCCOCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h12H,2-11H2,1H3

> <INCHI_KEY>
InChIKey=CDMVCFBAVCCGIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.870700786173877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
188.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H24O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(decyloxy)methanol

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.53585937

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
188.3071

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.063959823595155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645623973159478

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
55.5939

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyloxy-methanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04082

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Decyloxy-Methanol

$$$$


definition_checksum: acf822901e6710368e935681d497c1fd
format: sdf
definition:
  Mrv0541 02231217242D          

 25 25  0  0  1  0            999 V2000
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  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
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 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  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 24  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04083

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNCCCC[C@@H](N)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6,12,16,18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=FIXMYVJXXYQYGI-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.334708438370825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
377.135186649

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H24N3O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-7.246225388339465

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
377.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2305774062454127

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5763167175578237

> <JCHEM_PKA_STRONGEST_BASIC>
10.660395944343477

> <JCHEM_POLAR_SURFACE_AREA>
175.23

> <JCHEM_REFRACTIVITY>
89.30099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04083

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-Pyridoxyl-Lysine-5'-Monophosphate

$$$$


definition_checksum: 1a9b3891e66ff4461e7f32cf5edee189
format: sdf
definition:
  Mrv0541 02231217242D          

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

> <DATABASE_ID>
DB04084

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

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

> <INCHI_KEY>
InChIKey=ZCXUVYAZINUVJD-QZABAPFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.554521093080732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
182.059051667

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11FO5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.041447444

> <ALOGPS_LOGS>
0.15

> <JCHEM_MASS>
182.1469

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.61929948604601

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.021988699609969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810913523790887

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04084

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 3f5b357e201cb68bd052e4776962f6dc
format: sdf
definition:
  Mrv0541 02231217242D          

 17 18  0  0  0  0            999 V2000
    3.5949   -0.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -3.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    0.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    0.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  2  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  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04085

> <SMILES>
O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2

> <INCHI_KEY>
InChIKey=UTRLJOWPWILGSB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.095391674476414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
236.043321376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methoxy]methyl}-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.8227522856666662

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
236.1809

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.188370793134278

> <JCHEM_POLAR_SURFACE_AREA>
83.99000000000001

> <JCHEM_REFRACTIVITY>
55.1897

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(2,5-dioxopyrrol-1-yl)methoxy]methyl}pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04085

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[Pyrrol-1-Yl-2,5-Dione-Methoxymethyl]-Pyrrole-2,5-Dione

$$$$


definition_checksum: 37b1aef921191c3ea1a7ac76ddd7e915
format: sdf
definition:
  Mrv0541 02231217242D          

 35 37  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
   -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  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -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  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  1  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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 O   0  5  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
   -9.2881   -5.3625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  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
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  CHG  4  24   1  25  -1  27   1  28  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04086

> <SMILES>
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@H](OC3=CC=C(C=C3[N+]([O-])=O)[N+]([O-])=O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11+,12-,13+,14+,15-,16+,17+,18-/m0/s1

> <INCHI_KEY>
InChIKey=WFVCNOHOODVBQK-XXGQGYBTSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
44.024472837219264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
510.113331659

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H23FN2O14

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.5981630919999987

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
510.3786

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.68479239046598

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.080442294426495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653018843

> <JCHEM_POLAR_SURFACE_AREA>
249.93999999999997

> <JCHEM_REFRACTIVITY>
105.55389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04086

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside

$$$$


definition_checksum: af490fc3f00066b98f0a177ee87cdb97
format: sdf
definition:
  Mrv0541 02231217242D          

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

> <DATABASE_ID>
DB04087

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h4-8H,1-3H2,(H2,9,10,11)/t4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=YCHBTVQJICBXEI-RFZPGFLSSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.35196775791225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
216.039889282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-2.532955257

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MASS>
216.1263

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.524683387389331

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.498874453939342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4113242948895506

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
42.216899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R)-2,3,5-trihydroxypentyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04087

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Open Form of 2'-Deoxy-Ribofuranose-5'-Phosphate

$$$$


definition_checksum: dfa610df69e6a9341382c4a1e28a6c9f
format: sdf
definition:
  Mrv0541 02231217242D          

 49 51  0  0  1  0            999 V2000
   -2.4252   -9.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -9.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -8.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -8.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050   -9.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031  -10.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087  -10.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958  -10.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1902   -9.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9921   -8.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -8.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -7.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105   -6.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -5.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -5.5494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -4.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -4.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -4.5197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0381   -3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1324   -2.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -3.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -3.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287   -4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -4.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -4.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -3.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103   -2.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -5.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -5.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -6.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -6.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -7.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1508   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -8.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 20 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04088

> <SMILES>
COC(=O)C1=C(O)C=CC=C1OCCCCNC(=O)[C@@H](CC1=CC=C(C=C1)N(C(=O)C(O)=O)C1=CC=CC=C1C(O)=O)NC(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m1/s1

> <INCHI_KEY>
InChIKey=JTJBRKLISQICDU-XMMPIXPASA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
68.12324592160465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
677.222073599

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H35N3O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-carboxy-N-{4-[(2R)-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}ethyl]phenyl}formamido)benzoic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.6119316643333335

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MASS>
677.6546

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4794318319763176

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.312129665674908

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9896273261524517

> <JCHEM_POLAR_SURFACE_AREA>
218.1

> <JCHEM_REFRACTIVITY>
172.94129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compound 6

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04088

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(Allyloxycarbonyl)-4-[N-(Carboxy-Formyl)-2-(Benzoic Acid)-Amino]-L-Phenylalaninyl-Amino-Butyloxy-(6-Hydroxy-Benzoic Acid Methyl Ester)

$$$$


name: AL3
definition_checksum: 818c9f0f9f24f9e5b25d480644b26963
format: sdf
definition:
AL3
  Mrv0541 02231217242D          

 23 25  0  0  0  0            999 V2000
   -2.3135   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.8672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0995    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9635   -0.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    0.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -0.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -0.0422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    0.6253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.7828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.4501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -1.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 17  1  0  0  0  0
  4  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  1  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  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 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04089

> <SMILES>
[H][C@]1(O)CN(CC2=CC=CS2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=HHPUQNGRNUOYCD-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.21992211725267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
379.962904264

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12N2O5S4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.5033402326666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MASS>
380.483

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.241528379640041

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.158725310590341

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6164383786133003

> <JCHEM_POLAR_SURFACE_AREA>
117.77

> <JCHEM_REFRACTIVITY>
81.61239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04089

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL5300

$$$$


definition_checksum: a824b58a826ad6374eda630a7c981284
format: sdf
definition:
  Mrv0541 02231217242D          

 17 19  0  0  0  0            999 V2000
    0.3020    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.1743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3007    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
  4  6  1  0  0  0  0
  3  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
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04090

> <SMILES>
CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3

> <INCHI_KEY>
InChIKey=JKDLOGLNPDVUCX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.637003545166955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
234.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.48902677600000033

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
234.2512

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.872897037992615

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5579958687864911

> <JCHEM_POLAR_SURFACE_AREA>
60.39

> <JCHEM_REFRACTIVITY>
64.9681

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04090

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-Diaziridin-1-Yl-3-(Hydroxymethyl)-6-Methylcyclohexa-2,5-Diene-1,4-Dione

$$$$


definition_checksum: 1a72dcbeadd081f923de96d0e38c297f
format: sdf
definition:
  Mrv0541 02231217242D          

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

> <DATABASE_ID>
DB04091

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

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

> <INCHI_KEY>
InChIKey=OHWCAVRRXKJCRB-ZYNSJIGGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.356769368662256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
178.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.2425027476666664

> <ALOGPS_LOGS>
0.66

> <JCHEM_MASS>
178.1831

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27285412036063

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.225222350091551

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182097726836

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
39.1309

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-L-methyl-fucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04091

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-L-1-Methyl-Fucose

$$$$


definition_checksum: b5e76a9aabb8a8e1ce0a1774dee242bc
format: sdf
definition:
  Mrv0541 02231217252D          

 33 35  0  0  1  0            999 V2000
    6.8860   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860   -3.0706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1716   -3.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571   -3.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4571   -2.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426   -3.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6564   -4.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -4.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -3.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -1.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -2.0856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3654   -2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -1.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -0.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    0.1201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1068    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    0.7876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2326    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    3.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6005   -3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   -3.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6005   -4.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04092

> <SMILES>
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)/t14-,16+,17-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=YVUUZAPYLPWFHE-HXFGRODQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.30759255635547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
459.248169191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H33N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-{[(2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]pyrrolidin-2-yl]carbonyl}pyrrolidin-2-yl]formamido}propanamide

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.4238883393333324

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
459.5386

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.759759144752291

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109402472777399

> <JCHEM_PKA_STRONGEST_BASIC>
8.348132401341932

> <JCHEM_POLAR_SURFACE_AREA>
159.06

> <JCHEM_REFRACTIVITY>
120.17139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apstatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04092

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Apstatin

$$$$


definition_checksum: 80fb8764faf4f5227ea095cffd4cecaf
format: sdf
definition:
  Mrv0541 02231217252D          

 12 11  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    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
    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  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
    8.5224    3.2704    0.0000 C   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
  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04093

> <SMILES>
CCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3

> <INCHI_KEY>
InChIKey=KMPQYAYAQWNLME-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.77324946203762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
170.167065326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H22O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecanal

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
3.875123200333333

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
170.2918

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037306

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.1532

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecanal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04093

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Undecanal

$$$$


definition_checksum: 7996d7a004c568c7e273d0dfcd0a1625
format: sdf
definition:
  Mrv0541 02231217252D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04094

> <SMILES>
CC(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=LVSQXDHWDCMMRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.205995149878689

> <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>
4-hydroxybutan-2-one

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.4739555013333336

> <ALOGPS_LOGS>
0.86

> <JCHEM_MASS>
88.1051

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.80936456212097

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.798739970032447

> <JCHEM_PKA_STRONGEST_BASIC>
-2.440350303228783

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.5964

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-butanone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04094

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxy-2-Butanone

$$$$


definition_checksum: 18a611fe953191559be9933dee6a404d
format: sdf
definition:
  Mrv0541 02231217252D          

 10 11  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  1  0  0  0  0
  6 10  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04095

> <SMILES>
O=C1NC=Nc2ccnc12

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.057044960063473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
134.035436765

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrolo[3,2-d]pyrimidin-4-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.63187406

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
134.1155

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.145914930709983

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2670196684142345

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
32.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-deazahypoxanthine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04095

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Deazahypoxanthine

$$$$


