# compounds

definition_checksum: 3cce28d3d0f9436a0396e7e829ddfc87
format: sdf
definition:
  Mrv0541 02231217462D          

 23 25  0  0  1  0            999 V2000
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04566

> <SMILES>
O[C@H]1[C@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=GRSZFWQUAKGDAV-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.130525177693357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
348.047099924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N4O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.9257580616360697

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
348.206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249624742395644

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3175144565474106

> <JCHEM_PKA_STRONGEST_BASIC>
0.5087544486495728

> <JCHEM_POLAR_SURFACE_AREA>
175.73000000000005

> <JCHEM_REFRACTIVITY>
72.20469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04566

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inosinic Acid

$$$$


definition_checksum: 44f0a68c63d6a2ba3707f4eae9abfa03
format: sdf
definition:
  Mrv0541 02231217462D          

 22 23  0  0  1  0            999 V2000
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 N   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
   -2.6729   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04567

> <SMILES>
C[C@H](O)[C@@H](N)C1=N\C(=C/C2=CC=C(O)C=C2)C(=O)N1CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O4/c1-9(20)13(16)14-17-12(15(22)18(14)6-7-19)8-10-2-4-11(21)5-3-10/h2-5,7-9,13,20-21H,6,16H2,1H3/b12-8-/t9-,13+/m0/s1

> <INCHI_KEY>
InChIKey=MRAAQGZJTBRUBQ-ATRXRJDZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.171167043465402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
303.121906047

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H17N3O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.8367053114916635

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
303.3132

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.524349876173396

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.233272278474685

> <JCHEM_PKA_STRONGEST_BASIC>
7.3568805420227825

> <JCHEM_POLAR_SURFACE_AREA>
116.22

> <JCHEM_REFRACTIVITY>
80.96079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chromophore (gly-tyr-gly)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04567

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chromophore (Gly-Tyr-Gly)

$$$$


definition_checksum: c5535bffeba71a9317c783e87c8f92af
format: sdf
definition:
  Mrv0541 02231217462D          

 15 16  0  0  1  0            999 V2000
    1.2564   -0.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8631   -1.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -1.2352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3151   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -2.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -0.4506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.4506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0343    0.2169    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
  2  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04568

> <SMILES>
NC1=CN=CN1[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=NKYAAYKKNSYIIW-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.188588562736932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
215.090605919

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-(5-amino-1H-imidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-2.444810294

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MASS>
215.2065

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.891448544566309

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454636222858003

> <JCHEM_PKA_STRONGEST_BASIC>
7.908584977736245

> <JCHEM_POLAR_SURFACE_AREA>
113.76

> <JCHEM_REFRACTIVITY>
49.562799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04568

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Aminoimidazole Ribonucleoside

$$$$


definition_checksum: cb0c66fa4fda8bb63729c2d0dde88952
format: sdf
definition:
  Mrv0541 02231217462D          

 10 10  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  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>
DB04569

> <SMILES>
O=COCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2

> <INCHI_KEY>
InChIKey=UYWQUFXKFGHYNT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.974951771990984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
136.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl formate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.598322751

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
136.1479

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.828325944213134

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.53490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid benzyl ester

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04569

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Formic Acid Benzyl Ester

$$$$


name: 007
definition_checksum: cc4a393812bca772b591e852a59b64bd
format: sdf
definition:
007
  Mrv0541 02231217462D          

 13 14  0  0  0  0            999 V2000
    0.9648    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.2037    0.0000 N   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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04577

> <SMILES>
NCC1(CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2

> <INCHI_KEY>
InChIKey=SJWOFBVBNFLWLP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.011587038430765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
175.136099549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H17N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-phenylcyclopentyl)methanamine

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.556060560666667

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
175.2701

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.474641042480666

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
55.555900000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-phenylcyclopentyl)methanamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(1-phenylcyclopentyl)methylamine

> <SYNONYMS>
1-(1-PHENYLCYCLOPENTYL)METHANAMINE; 1-Phenylcyclopentanemethylamine

$$$$


name: 008
definition_checksum: 234a44067f8e2b0c2483660bd3b5b587
format: sdf
definition:
008
  Mrv0541 02231217462D          

 28 30  0  0  0  0            999 V2000
   -3.2966   -0.9164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532    0.3211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1532    1.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2758   -1.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -0.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.6245    0.0000 H   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 27  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 28  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04578

> <SMILES>
[H][C@](N)(CC(=O)N1CC2=CC=CC=C2C[C@@]1([H])C(N)=O)CC1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1

> <INCHI_KEY>
InChIKey=OEVYDSSAPNIURZ-AEFFLSMTSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.81785465728254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
355.169605168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22FN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.5929086316666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
355.406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.251781831525058

> <JCHEM_PKA_STRONGEST_BASIC>
8.8137525592158

> <JCHEM_POLAR_SURFACE_AREA>
89.42

> <JCHEM_REFRACTIVITY>
97.14689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04578

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

$$$$


definition_checksum: c793ca92c3700214bf9c4ea21d6eafc3
format: sdf
definition:
  Mrv0541 02231217462D          

 26 25  0  0  1  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5684    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4263    5.5243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1408    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2842    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  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  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04579

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O8/c1-5-8(3)12(15(23)24)18-14(22)13(9(4)19)17-11(21)7-10(20)16(25)26-6-2/h8-10,12-13,19-20H,5-7H2,1-4H3,(H,17,21)(H,18,22)(H,23,24)/t8-,9+,10-,12-,13-/m0/s1

> <INCHI_KEY>
InChIKey=TUAMLRIDHTYTCM-WKLONVCASA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.851375750356496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
376.184565882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H28N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S,3R)-2-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanamido]-3-hydroxybutanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.982248467666667

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
376.4021

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.949239678149766

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.805535251345114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.734247408803721

> <JCHEM_POLAR_SURFACE_AREA>
162.26

> <JCHEM_REFRACTIVITY>
88.54679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S,3R)-2-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanamido]-3-hydroxybutanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04579

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-

$$$$


definition_checksum: a26956e71d4f5917f10d8b33ba2a405b
format: sdf
definition:
  Mrv0541 02231217462D          

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

> <DATABASE_ID>
DB04580

> <SMILES>
CN1C(=O)C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3

> <INCHI_KEY>
InChIKey=QYEMNJMSULGQRD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.829174961878678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
159.068413915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.4612084103333332

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
159.1846

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6168162227187968

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
48.395100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2-quinolone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04580

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methyl-2-quinolone

$$$$


definition_checksum: d380549ded0bfad2d84a9ea8ca869554
format: sdf
definition:
  Mrv0541 02231217462D          

 12 13  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04581

> <SMILES>
C(N1C=CN=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2

> <INCHI_KEY>
InChIKey=KKKDZZRICRFGSD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.067680807524212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
158.08439833

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzyl-1H-imidazole

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.802924976

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
158.1998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.750873703284838

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
48.52210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzylimidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04581

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-benzylimidazole

$$$$


definition_checksum: 6b2aa70d53ce48c56d022707ca6d18bf
format: sdf
definition:
  Mrv0541 02231217462D          

 23 25  0  0  1  0            999 V2000
    0.1687    1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.9920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6469    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    0.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    0.1913    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04582

> <SMILES>
CC(C)[C@@]1(C)N=C(NC1=O)C1=NC2=CC=CC=C2C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=CABMTIJINOIHOD-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.81848901590878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
311.126991425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4R)-4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.726476818915258

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
311.3352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.702196791349468

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.668946735318157

> <JCHEM_PKA_STRONGEST_BASIC>
1.7675915018988337

> <JCHEM_POLAR_SURFACE_AREA>
91.65

> <JCHEM_REFRACTIVITY>
84.1053

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imazaquin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04582

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
IMAZAQUIN

$$$$


name: 201
definition_checksum: 19069c3b04db25ebbaa421a6e814370f
format: sdf
definition:
201
  Mrv0541 02231217462D          

 24 26  0  0  0  0            999 V2000
   -1.7551    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    0.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    2.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    2.9974    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 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  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>
DB04583

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)

> <INCHI_KEY>
InChIKey=LAZPCGBRHLARSI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.67109087868448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
317.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-carbamoyl-5-(4-phenylphenyl)benzoic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.7759197423333335

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
317.338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.599550408356631

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8078659275432507

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3720748377626824

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
92.66499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-5-(4-phenylphenyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04583

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLICACID

$$$$


definition_checksum: 4ff4d3a7cdb8011c7735ffdd22c5dfc5
format: sdf
definition:
  Mrv0541 02231217462D          

 12 12  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04584

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-

> <INCHI_KEY>
InChIKey=YWIQQKOKNPPGDO-VURMDHGXSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.66899093142277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
163.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-amino-3-phenylprop-2-enoic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-1.2646362532813311

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
163.1733

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8283850848698595

> <JCHEM_PKA_STRONGEST_BASIC>
7.729076901545537

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
46.68480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyldehydroalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04584

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenyldehydroalanine

$$$$


definition_checksum: 96d8d36264d1f8608a5b9ab090e0dff1
format: sdf
definition:
  Mrv0541 02231217462D          

 13 12  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.4289    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04585

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h2,4-5,11-13H,1,3,8H2,(H,9,10)/q-1/b4-2+/t5-/m0/s1

> <INCHI_KEY>
InChIKey=CCCYGXMAMSUXAV-FYTLMZHYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.997995716988886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
190.088677997

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C6H13BNO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1E,5S)-5-amino-5-carboxypent-1-en-1-yl]trihydroxyboranuide

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-5.01734009198253

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
189.982

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.843770008593712

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8401267580615968

> <JCHEM_PKA_STRONGEST_BASIC>
9.517511723543532

> <JCHEM_POLAR_SURFACE_AREA>
124.01000000000002

> <JCHEM_REFRACTIVITY>
41.4677

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1E,5S)-5-amino-5-carboxypent-1-en-1-yl]trihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04585

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID

$$$$


definition_checksum: 3c3d83a3dbc94501a1cfd11fe053bca5
format: sdf
definition:
  Mrv0541 02231217472D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04586

> <SMILES>
OC1=CC=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H

> <INCHI_KEY>
InChIKey=VADKRMSMGWJZCF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.05140895799505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
171.952377429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5BrO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromophenol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.438433119666666

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
173.007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.155259313633366

> <JCHEM_PKA_STRONGEST_BASIC>
-6.676418492388259

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.661699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromophenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04586

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-bromophenol

$$$$


name: 2DD
definition_checksum: 532c05cec2f03fa6ada7eabcaee9576e
format: sdf
definition:
2DD
  Mrv0541 02231217472D          

 28 30  0  0  0  0            999 V2000
   -0.1734    0.9084    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -0.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -2.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -2.8361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -2.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -0.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242    0.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    2.4933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    3.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    2.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457    2.3217    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04588

> <SMILES>
NS(=O)(=O)C1=CC=C(CNC(=O)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)

> <INCHI_KEY>
InChIKey=OOHYJGNSESWEFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.16126398751711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
422.045168007

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15ClN4O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-sulfamoylphenyl)methyl]-1H-pyrazole-4-carboxamide

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.2463905736666665

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
422.843

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.247520517288951

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5438748249748535

> <JCHEM_PKA_STRONGEST_BASIC>
1.0384322581646261

> <JCHEM_POLAR_SURFACE_AREA>
158.4

> <JCHEM_REFRACTIVITY>
104.27129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-chloro-2,4-dihydroxyphenyl)-N-[(4-sulfamoylphenyl)methyl]-2H-pyrazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04588

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

$$$$


definition_checksum: a8b3ffbb26d7fe0a6b5c3b87abbcc258
format: sdf
definition:
  Mrv0541 02231217472D          

 30 32  0  0  1  0            999 V2000
   -3.5724   10.8911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.8911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  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
 18 22  1  0  0  0  0
 16 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  2  0  0  0  0
 13 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  2  0  0  0  0
  4 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04590

> <SMILES>
CCOC1=CC([C@@H](NC2=CC=C(C=C2)C(N)=N)C(O)=O)=C(F)C(O[C@@H]2CCOC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1

> <INCHI_KEY>
InChIKey=PGYOHIAQCFZQDK-AUUYWEPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.82430648759558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
417.169999098

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24FN3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yloxy]phenyl}acetic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.2213379345647292

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
417.4308

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.630747480598952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7787123330592602

> <JCHEM_PKA_STRONGEST_BASIC>
12.522072779740904

> <JCHEM_POLAR_SURFACE_AREA>
126.89000000000003

> <JCHEM_REFRACTIVITY>
119.86829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(4-carbamimidoylphenyl)amino]({5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yloxy]phenyl})acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETICACID

$$$$


name: 382
definition_checksum: f064f5d8cdda2887a1a7d0e715a0acdf
format: sdf
definition:
382
  Mrv0541 02231217472D          

 33 37  0  0  0  0            999 V2000
    2.2841   -3.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -2.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -1.9113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9986   -2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -1.0863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -1.0863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    1.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    1.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706    2.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    1.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098    1.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814    2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    3.1069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    2.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -1.6193    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  7  1  1  0  0  0
  4 33  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  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
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04591

> <SMILES>
[H][C@@]1(CCCCN1)C(F)(F)CNC1=NC=CC2=C1N=C(CC1=CC=CC=C1N1C=NC=N1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=VYJOAYZRCNHDNG-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41533841712797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
439.193214803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H23F2N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-[1,3]oxazolo[4,5-c]pyridin-4-amine

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.7725045529999996

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
439.4611

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.354413837787476

> <JCHEM_PKA_STRONGEST_BASIC>
7.058463663591916

> <JCHEM_POLAR_SURFACE_AREA>
93.69

> <JCHEM_REFRACTIVITY>
116.9765

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-[1,3]oxazolo[4,5-c]pyridin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04591

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE

$$$$


definition_checksum: 9d1159d2d22ea8a30083777a712f9819
format: sdf
definition:
  Mrv0541 02231217472D          

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

> <DATABASE_ID>
DB04592

> <SMILES>
OCCC(Br)=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2

> <INCHI_KEY>
InChIKey=RTKMFQOHBDVEBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.372681853872091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.968027493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7BrO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromobut-3-en-1-ol

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.6741035416666665

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
151.002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.902286621657822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4041398316868676

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
29.823599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-3-buten-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04592

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Bromo-3-buten-1-ol

$$$$


definition_checksum: 3a004c63bc711965191386b7a73d4270
format: sdf
definition:
  Mrv0541 02231217472D          

 41 42  0  0  1  0            999 V2000
    8.5737   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -5.4730    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    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   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  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
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04593

> <SMILES>
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC(=CC=C1)C(O)=O)C(=O)N[C@@H](CCC(N)=N)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23-/m1/s1

> <INCHI_KEY>
InChIKey=UBGNMISWPGURDN-XORNHQRDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
61.39709183310755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
587.252602641

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H37N7O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({[(1R,2R)-1-{[(1S)-3-carbamimidoyl-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]sulfamoyl}methyl)benzoic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-3.6767159503653044

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
587.691

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.190563074214142

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.028362198128809

> <JCHEM_PKA_STRONGEST_BASIC>
12.934452567471645

> <JCHEM_POLAR_SURFACE_AREA>
241.40999999999997

> <JCHEM_REFRACTIVITY>
174.63939999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({[(1R,2R)-1-{[(1S)-3-carbamimidoyl-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]sulfamoyl}methyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04593

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID

$$$$


definition_checksum: 03d5ad658d303161427278ee49947518
format: sdf
definition:
  Mrv0541 02231217472D          

 10  9  0  0  0  0            999 V2000
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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>
DB04594

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
InChIKey=ZQHYXNSQOIDNTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.809688049876742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
148.037173366

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypentanedioic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.0288179093333332

> <ALOGPS_LOGS>
0.06

> <JCHEM_MASS>
148.114

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.294116866528298

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5233997663487395

> <JCHEM_PKA_STRONGEST_BASIC>
-2.913303860550256

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
29.4995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyglutaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04594

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-hydroxyglutaric acid

$$$$


definition_checksum: bc3d2edffaacd97359fb7893aa46d67e
format: sdf
definition:
  Mrv0541 02231217472D          

 49 51  0  0  1  0            999 V2000
   13.3597   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5897   -8.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4614   -8.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9481   -9.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0764  -10.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4348  -10.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649  -10.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5366   -9.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233  -10.9893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2533  -10.6930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117  -11.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400  -12.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418  -10.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7135  -10.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002  -11.4338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886  -11.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019  -10.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -9.9473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6970   -9.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5119   -9.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   -8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858   -9.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1516  -11.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100  -12.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215  -12.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8464  -10.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9747  -11.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4880  -10.0262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2579  -10.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3863  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1562  -11.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8485  -10.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4892  -11.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1928  -12.2749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3690  -12.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8492  -12.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8995   -9.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6695  -10.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3111   -9.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1828   -8.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0810   -9.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7226   -9.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4926   -9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1342   -9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9041   -9.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0325  -10.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3908  -10.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6209  -10.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04595

> <SMILES>
CC(C)C[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C1=NOC(C)=C1)C(=O)N[C@H](\C=C\C(=O)OCC1=CC=CC=C1)C[C@@H]1CCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1

> <INCHI_KEY>
InChIKey=IDBWWEGDLCFCTD-VNEMRZQUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
72.01978453684617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
680.353362542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H48N6O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.340267483

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
680.791

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43184943442311

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.710732863710767

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5354276189090853

> <JCHEM_POLAR_SURFACE_AREA>
197.82999999999998

> <JCHEM_REFRACTIVITY>
181.4452

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04595

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER

$$$$


definition_checksum: d629b2951e8448294ae0f5774f6005ef
format: sdf
definition:
  Mrv0541 02231217472D          

 29 31  0  0  1  0            999 V2000
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 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  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  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
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -2.1560    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  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  6  0  0  0
  2 26  1  0  0  0  0
  2 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04596

> <SMILES>
C[C@@]1(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3C(O)=O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12-,13+,15+/m1/s1

> <INCHI_KEY>
InChIKey=GZJXZKGVHLWBOW-RJABHKQUSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
37.590061607788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
426.100955412

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-3-{[(2S,4aR,6S,7S,8R,8aS)-2-carboxy-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,5,6-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-2.9120697219999996

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MASS>
426.3268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.304764774685732

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.627328725786414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6860458027756575

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
81.7317

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-3-{[(2S,4aR,6S,7S,8R,8aS)-2-carboxy-7,8-dihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,5,6-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04596

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-D-GLUCURONIC ACID

$$$$


definition_checksum: b1ce1a53c18c1d2c160f85ce5e665d09
format: sdf
definition:
  Mrv0541 02231217472D          

 17 18  0  0  1  0            999 V2000
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 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  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -0.3190    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  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
  2 14  1  0  0  0  0
  2 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04597

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1

> <INCHI_KEY>
InChIKey=QVVFNJUJKXWFAU-BDIBXJNUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.231622826461564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
250.068867424

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-1.4615086143333338

> <ALOGPS_LOGS>
0.28

> <JCHEM_MASS>
250.2027

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.305548607554632

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.860117839192918

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858801309480027

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
49.451

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]

$$$$


definition_checksum: 532ca1f7d5ec355828db25635424bbe9
format: sdf
definition:
  Mrv0541 02231217472D          

 12 12  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04598

> <SMILES>
NC1=C(C=CC(Cl)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)

> <INCHI_KEY>
InChIKey=VWEPFJPQZFIOAU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.425417843182743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
187.00362077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6ClNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-chloro-3-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7523821246666667

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
187.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.824442556621703

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.556608695299935

> <JCHEM_PKA_STRONGEST_BASIC>
1.532110097982153

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
44.8003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-chloro-3-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04598

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID

$$$$


name: 4MP
definition_checksum: 4488a36e4670bbca338233cc46425d83
format: sdf
definition:
4MP
  Mrv0541 02231217472D          

 16 17  0  0  0  0            999 V2000
   -0.7502   -0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    0.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437   -0.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04599

> <SMILES>
COC1=CC=C(C=C1)C(=O)N1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3

> <INCHI_KEY>
InChIKey=ZXNRTKGTQJPIJK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.59987974107648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
219.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-methoxyphenyl)carbonyl]pyrrolidin-2-one

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.1055021799999998

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
219.2365

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.791258059303984

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
58.9575

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aniracetam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04599

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aniracetam

$$$$


name: 4TR
definition_checksum: 52cc8099b768cfef3b0b74971837d0af
format: sdf
definition:
4TR
  Mrv0541 02231217472D          

 27 29  0  0  0  0            999 V2000
    0.6589   -3.3244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -2.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -3.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -4.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -0.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848    3.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    4.7453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    2.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    0.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    0.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    0.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -1.9654    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  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
 11 27  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  3  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  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 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04600

> <SMILES>
NS(=O)(=O)OC1=CC=C(CN(N2C=NN=C2)C2=CC=C(C=C2)C#N)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)

> <INCHI_KEY>
InChIKey=GHDKYBCUDPSXGJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52046005522417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
447.995321649

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13BrN6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.3698873663333329

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
449.282

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.204818565803226

> <JCHEM_PKA_STRONGEST_BASIC>
1.8043666948346062

> <JCHEM_POLAR_SURFACE_AREA>
127.13

> <JCHEM_REFRACTIVITY>
115.59070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-4-{[(4-cyanophenyl)(1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04600

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

$$$$


name: 4TZ
definition_checksum: 3fb52b09c6704689acb0c288b277a041
format: sdf
definition:
4TZ
  Mrv0541 02231217472D          

 26 28  0  0  0  0            999 V2000
    3.0136   -1.7836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -2.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -0.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -1.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    0.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -0.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -1.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    2.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  3  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04601

> <SMILES>
NS(=O)(=O)OC1=CC=C(CN(N2C=NN=C2)C2=CC=C(C=C2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)

> <INCHI_KEY>
InChIKey=WEXGHQDVDVWOIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.7364227707897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
370.084809034

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.6011347409999999

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
370.386

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.790622489122002

> <JCHEM_PKA_STRONGEST_BASIC>
1.8051943020011045

> <JCHEM_POLAR_SURFACE_AREA>
127.13

> <JCHEM_REFRACTIVITY>
107.96790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(4-cyanophenyl)(1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04601

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

$$$$


definition_checksum: 05f0d4e45fa0916731a679739ac05157
format: sdf
definition:
  Mrv0541 02231217472D          

 25 27  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
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -5.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -4.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04602

> <SMILES>
CN(C)C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](N)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1

> <INCHI_KEY>
InChIKey=BFPIKGKMRKBBBF-GRIPGOBMSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.29294682562961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
374.110368882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19N6O6P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.614535152236125

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
374.2896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.30246463071888

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2579165021212892

> <JCHEM_PKA_STRONGEST_BASIC>
9.186906902210621

> <JCHEM_POLAR_SURFACE_AREA>
169.08

> <JCHEM_REFRACTIVITY>
85.4542

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,5R)-3-amino-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04602

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE

$$$$


name: 5ID
definition_checksum: c25f176077a62c788e06b184cb29e46c
format: sdf
definition:
5ID
  Mrv0541 02231217472D          

 24 26  0  0  0  0            999 V2000
   -2.4978   -2.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.0599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9166   -0.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8770    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.8846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    0.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    3.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -0.6474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1780   -0.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -1.3148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8770   -2.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    2.9242    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -0.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -1.7277    0.0000 H   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
  3 18  1  0  0  0  0
  3 21  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5 16  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  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
 10 15  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
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 23  1  1  0  0  0
 18 19  1  6  0  0  0
 18 24  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04604

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=C(I)C3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
InChIKey=WHSIXKUPQCKWBY-IOSLPCCCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.06830549267344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
391.998148344

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13IN4O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.349515583333333

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
392.1498

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891815489258864

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455636924852776

> <JCHEM_PKA_STRONGEST_BASIC>
6.558484335471634

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
78.73410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-iodotubercidin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04604

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-iodotubercidin

$$$$


definition_checksum: 29f0012a092aba9996afd00564088d1c
format: sdf
definition:
  Mrv0541 02231217472D          

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

> <DATABASE_ID>
DB04605

> <SMILES>
NC1=CC=CC2=C1C=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2

> <INCHI_KEY>
InChIKey=DTVYNUOOZIKEEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.210776645101662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.068748266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isoquinolin-5-amine

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
0.9161241916666668

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
144.1732

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.483200447089391

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
45.051700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminoisoquinoline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04605

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Aminoisoquinoline

$$$$


definition_checksum: ebdf9b594c7d011d8f3e8792c3037871
format: sdf
definition:
  Mrv0541 02231217472D          

 43 45  0  0  1  0            999 V2000
   -8.9114   -3.6851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5969   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1001   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7791   -2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646   -2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6468   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -1.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935   -1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790   -0.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3822   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2000   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210    0.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -0.7433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    0.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    0.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6144    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    0.7588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458    3.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    3.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    4.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -0.4164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    0.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989   -1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4581   -3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2759   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
 21 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  2  0  0  0  0
  4 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04606

> <SMILES>
CCCOC1=CC2=C(NC=C2C[C@@H](NS(=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1

> <INCHI_KEY>
InChIKey=UHMORXPPNXDKHY-LOSJGSFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
64.89018619278042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
613.268252705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H39N7O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(5-propoxy-1H-indol-3-yl)propanamido]pentanediamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-0.3401836273363829

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
613.728

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.132338873741661

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.66627184788026

> <JCHEM_PKA_STRONGEST_BASIC>
11.37796638026906

> <JCHEM_POLAR_SURFACE_AREA>
222.34999999999997

> <JCHEM_REFRACTIVITY>
172.76979999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-2-ethanesulfonamido-3-(5-propoxy-1H-indol-3-yl)propanamido]pentanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04606

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)

$$$$


name: 628
definition_checksum: d808653d0d18dd3fada767a0d7161cf9
format: sdf
definition:
628
  Mrv0541 02231217472D          

 30 33  0  0  0  0            999 V2000
    1.8313    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    0.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -2.1002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -2.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    0.7577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    1.5827    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.8923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -1.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277   -2.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  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
 10 29  1  0  0  0  0
 10 30  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  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
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 27  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 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04607

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=CN3C=C(C=CC3=N2)C(=O)C2=C(Cl)C=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)

> <INCHI_KEY>
InChIKey=UQAWGIKJINAKIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.4231901367626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
460.016366438

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14Cl2N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({6-[(2,6-dichlorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-yl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.067405889333333

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MASS>
461.321

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.755984550668487

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.745752858369151

> <JCHEM_PKA_STRONGEST_BASIC>
5.153641647117558

> <JCHEM_POLAR_SURFACE_AREA>
106.56

> <JCHEM_REFRACTIVITY>
117.07909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({6-[(2,6-dichlorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-yl}amino)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04607

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE

$$$$


name: 824
definition_checksum: 42d09de8e25793ed37551c6578e5bfe4
format: sdf
definition:
824
  Mrv0541 02231217472D          

 25 29  0  0  0  0            999 V2000
    2.5678    2.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373   -0.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    2.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    0.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122   -2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8696   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -0.6118    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  7  2  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 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04608

> <SMILES>
OC1=CC2=C(NC3=CC(=C4C(=O)NC(=O)C4=C23)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)

> <INCHI_KEY>
InChIKey=IAUZTOZLTFSMIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.45893639389993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
328.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H12N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.1547229519999997

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MASS>
328.3209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.422818878762422

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.133428764709448

> <JCHEM_PKA_STRONGEST_BASIC>
-5.550608336930485

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
93.84610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-7-phenyl-4,10-diazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11,13,15-hexaene-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04608

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE

$$$$


definition_checksum: a348826a3c9e2b233f2b70eb8ff62afe
format: sdf
definition:
  Mrv0541 02231217472D          

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    0.5373    0.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    0.7778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7971    1.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0256    1.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    2.2602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7448    2.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    2.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    4.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    5.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    3.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    6.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    7.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    8.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    8.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    8.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    7.6175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    0.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8868    0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0747   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -0.4942    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
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  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
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  7 12  1  0  0  0  0
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 34 35  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04609

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2CC2)[C@@H]1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1

> <INCHI_KEY>
InChIKey=HFLCERPZYCWLSZ-VKONIRKNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.474606642188405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
596.24572635

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H36N4O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
5.18445634

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
596.739

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.23011377478495

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.455380827551295

> <JCHEM_PKA_STRONGEST_BASIC>
0.014295751261596212

> <JCHEM_POLAR_SURFACE_AREA>
105.99999999999999

> <JCHEM_REFRACTIVITY>
167.53079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04609

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
INHIBITOR Q8467 OF DUPONT MERCK

$$$$


name: 87Y
definition_checksum: eba82dab0523f7225320821be55af158
format: sdf
definition:
87Y
  Mrv0541 02231217472D          

 23 25  0  0  0  0            999 V2000
   -3.0702    0.1175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    1.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    1.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -0.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6002   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  2  0  0  0  0
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  6  9  1  0  0  0  0
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  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04610

> <SMILES>
C[C@@]1(CCC2=CC=CC=C2)NC2=C(N=C1CO)C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=XMFJTCGUDFSWSW-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.901149786066135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
313.153874877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.2164953613333336

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
313.3544

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.48971227883229

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.924432357253048

> <JCHEM_PKA_STRONGEST_BASIC>
3.645045704381507

> <JCHEM_POLAR_SURFACE_AREA>
112.1

> <JCHEM_REFRACTIVITY>
96.28410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,8-dihydropteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04610

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin

$$$$


definition_checksum: 22660cd2f8551225d689fc4cd34124ce
format: sdf
definition:
  Mrv0541 02231217472D          

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    8.6448   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2948   -3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6048   -2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04612

> <SMILES>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C12)OC1=CC=CC=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1

> <INCHI_KEY>
InChIKey=QKPXPZYQPBWDHS-MCJAPYMPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.99769055408408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
534.320605852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H42N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.6354462149999978

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
534.6896

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.941183303608913

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.392098942204342

> <JCHEM_PKA_STRONGEST_BASIC>
8.602630968688073

> <JCHEM_POLAR_SURFACE_AREA>
99.77000000000001

> <JCHEM_REFRACTIVITY>
150.04060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04612

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE

$$$$


definition_checksum: 19d2cc9ae1cd8287723ec5dae112dd44
format: sdf
definition:
  Mrv0541 02231217472D          

 45 46  0  0  1  0            999 V2000
    6.2966   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682   -1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099   -1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -2.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116   -3.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232   -3.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948   -4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -4.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7081   -5.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382   -5.6751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7254   -6.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015   -6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -5.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2459   -5.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   -4.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6064   -4.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480   -4.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   -5.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179   -4.4897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1463   -3.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046   -3.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7347   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330   -2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595   -5.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295   -4.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5578   -3.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0711   -5.2306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8410   -4.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4826   -5.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3543   -6.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2526   -5.1565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8942   -5.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6641   -5.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7925   -4.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3057   -5.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1024   -5.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5524   -6.3746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0338   -7.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2633   -6.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3809   -4.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1508   -4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7393   -3.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9428   -6.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5844   -6.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1728   -6.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  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  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  6  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  1  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  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04613

> <SMILES>
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1

> <INCHI_KEY>
InChIKey=JQGYBVLTABWBOF-VTQXMFKGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.17253652509606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
631.358113569

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H49N5O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-(furan-3-ylformamido)-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.050386013666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
631.7602

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.885451658764172

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.893592090521741

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5137523440177475

> <JCHEM_POLAR_SURFACE_AREA>
184.94

> <JCHEM_REFRACTIVITY>
166.8705

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-(furan-3-ylformamido)-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04613

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER

$$$$


definition_checksum: 2fedfdecd6fe589b78cff9c1ed2ad1d5
format: sdf
definition:
  Mrv0541 02231217482D          

 37 41  0  0  1  0            999 V2000
    5.0013    9.4875    0.0000 O   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
    4.2868    8.2500    0.0000 N   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    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    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
    7.1447    5.7750    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  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
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   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
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  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
  4 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 37  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04614

> <SMILES>
O=C1NC2=C(C=C1)[C@@H](CCC2)NCCCCCCCCCCNC1=C2CCCCC2=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m1/s1

> <INCHI_KEY>
InChIKey=ROTFGKJJMRTWBD-HHHXNRCGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
61.11653523070337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
500.35151205

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H44N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-({10-[(1,2,3,4-tetrahydroacridin-9-yl)amino]decyl}amino)-1,2,5,6,7,8-hexahydroquinolin-2-one

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
5.87592139419977

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MASS>
500.718

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.334501820374326

> <JCHEM_PKA_STRONGEST_BASIC>
9.94170638989199

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
155.79529999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydro-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04614

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-tacrine(10)-hupyridone

$$$$


definition_checksum: 8ce0e1f48b24fd9e20a4d8b6099b2716
format: sdf
definition:
  Mrv0541 02231217482D          

 37 41  0  0  1  0            999 V2000
    5.0013    9.4875    0.0000 O   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
    4.2868    8.2500    0.0000 N   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    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  2  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
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    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
    7.1447    5.7750    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  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
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   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
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  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
  4 11  1  0  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 37  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04615

> <SMILES>
O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNC1=C2CCCCC2=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m0/s1

> <INCHI_KEY>
InChIKey=ROTFGKJJMRTWBD-MHZLTWQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
60.16470756067544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
500.35151205

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H44N4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-({10-[(1,2,3,4-tetrahydroacridin-9-yl)amino]decyl}amino)-1,2,5,6,7,8-hexahydroquinolin-2-one

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
5.87592139419977

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MASS>
500.718

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.334501820374326

> <JCHEM_PKA_STRONGEST_BASIC>
9.94170638989199

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
155.79529999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydro-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04615

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-tacrine(10)-hupyridone

$$$$


definition_checksum: 4ccb6b6057a4bb8d6409edf7b3987b2d
format: sdf
definition:
  Mrv0541 02231217482D          

 34 38  0  0  0  0            999 V2000
    6.4302   -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
    5.0013   -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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 20  1  0  0  0  0
 15 20  1  0  0  0  0
  1 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  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
 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
 25 34  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04616

> <SMILES>
C(CCCCNC1=C2CCCCC2=NC2=CC=CC=C12)CCCNC1=CC=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)

> <INCHI_KEY>
InChIKey=UNVOAAWEEGAXTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.49466090368611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
452.293997172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H36N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{8-[(1,2,3,4-tetrahydroacridin-9-yl)amino]octyl}quinolin-4-amine

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
6.717599491666666

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
452.6336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.968026304026393

> <JCHEM_POLAR_SURFACE_AREA>
49.84

> <JCHEM_REFRACTIVITY>
143.34959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinolin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04616

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TACRINE(8)-4-AMINOQUINOLINE

$$$$


name: A8N
definition_checksum: 0bdabdaa9c4b0d6d4435a46b692e9e7a
format: sdf
definition:
A8N
  Mrv0541 02231217482D          

 24 26  0  0  0  0            999 V2000
   -4.6331   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187    0.6297    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7753   -0.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -0.1953    0.0000 N   0  3  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
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2  10   1  24   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04617

> <SMILES>
[NH3+]CCCCCCCCNC1=C2CCCCC2=[NH+]C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2

> <INCHI_KEY>
InChIKey=LFBAUYQQFKFFCF-UHFFFAOYSA-P

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.703296017820975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
327.267448071

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C21H33N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[(8-azaniumyloctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
4.488462027666667

> <ALOGPS_LOGS>
-8.31

> <JCHEM_MASS>
327.5068

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.226224138966844

> <JCHEM_POLAR_SURFACE_AREA>
53.81

> <JCHEM_REFRACTIVITY>
116.14579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(8-aminiooctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04617

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM

$$$$


definition_checksum: 38fcd5886142e6d9c54e3ac9afad326e
format: sdf
definition:
  Mrv0541 02231217482D          

 66 71  0  0  1  0            999 V2000
   -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 C   0  0  1  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  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   -7.4250    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  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 O   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  2  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -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  1  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   -6.1875    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   -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
   -3.5724   -7.8375    0.0000 C   0  0  2  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
   -4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  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
  -10.0026   -6.6000    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5749   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -6.1875    0.0000 C   0  0  1  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
  -10.0026   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 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  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  6  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  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
 11 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  6  0  0  0
  4 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  6  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 48 57  1  0  0  0  0
 57 58  1  1  0  0  0
 46 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 41 61  1  0  0  0  0
 61 62  1  6  0  0  0
 39 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 34 65  1  0  0  0  0
 65 66  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04618

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

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

> <INCHI_KEY>
InChIKey=HAWINQMQXQMONI-OBPZNAFQSA-N

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
89.43215079683922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_EXACT_MASS>
969.353660437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H63NO28

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-11.156230148

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
969.886

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.820330760988318

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.179730883738983

> <JCHEM_PKA_STRONGEST_BASIC>
7.331546171222177

> <JCHEM_POLAR_SURFACE_AREA>
479.4700000000002

> <JCHEM_REFRACTIVITY>
202.4290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04618

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE

$$$$


definition_checksum: d363c111e65eb29bda7a8e482866155a
format: sdf
definition:
  Mrv0541 02231217482D          

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

> <DATABASE_ID>
DB04619

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

> <INCHI_KEY>
InChIKey=KWOLFJPFCHCOCG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.052820536982113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
120.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylethan-1-one

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.5308933346666667

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
120.1485

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.099925039370238

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3885191025078125

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.460800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetophenone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04619

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ACETOPHENONE

$$$$


definition_checksum: f41d24505520dcbc33b318bf06db3c1c
format: sdf
definition:
  Mrv0541 02231217482D          

  9  9  0  0  0  0            999 V2000
    0.0157    1.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2  6  1  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>
DB04620

> <SMILES>
NC1(CCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)

> <INCHI_KEY>
InChIKey=NILQLFBWTXNUOE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.232154285156911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
129.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-aminocyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-1.8270617506905722

> <ALOGPS_LOGS>
0.12

> <JCHEM_MASS>
129.157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.476824999493866

> <JCHEM_PKA_STRONGEST_BASIC>
9.82535845481508

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
32.456399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04620

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cycloleucine

$$$$


definition_checksum: 663540ff848ba2e58e794a26c28e919d
format: sdf
definition:
  Mrv0541 02231217482D          

 11 11  0  0  0  0            999 V2000
   -2.6776   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -2.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -3.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  7 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04622

> <SMILES>
CC(=O)NCCC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)

> <INCHI_KEY>
InChIKey=XJWPISBUKWZALE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.223470389608604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
153.090211989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H11N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(1H-imidazol-5-yl)ethyl]acetamide

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-1.220648305333333

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
153.1817

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.02849282228767

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.938051444680724

> <JCHEM_PKA_STRONGEST_BASIC>
6.750033761226243

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
41.6729

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylhistamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ACETYLHISTAMINE

$$$$


definition_checksum: 09e8ff550300c32a1f7316a9c7f6f63b
format: sdf
definition:
  Mrv0541 02231217482D          

 46 51  0  0  1  0            999 V2000
    1.7660    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    5.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    5.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679    4.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    5.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    5.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4818    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    3.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    3.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    5.5834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1962    6.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    4.3459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7312    4.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667    5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818    5.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9174    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7378    6.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2228    6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    4.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547    3.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3677    3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    2.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8946    1.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7151    1.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8866    0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6403    0.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1721    0.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591    1.0003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7386    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409    0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670    1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822    3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8359    3.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 37  1  6  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 32 44  1  0  0  0  0
 39 44  1  0  0  0  0
 31 45  1  0  0  0  0
 21 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04623

> <SMILES>
CCOCCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)C[C@]1(CC2=CC=CC=C2)NC=C([C@@H]2[C@@H]3OC(=O)N[C@@H]3C3=CC=CC=C23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1

> <INCHI_KEY>
InChIKey=CGBRFCVAMLJVEA-ZGURCIGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
66.75087669122519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
625.278800617

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H39N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aR,8R,8aS)-2-oxo-2H,3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.456159733999997

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
625.7108

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.912770268049375

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.233458449902397

> <JCHEM_PKA_STRONGEST_BASIC>
1.6190609160173541

> <JCHEM_POLAR_SURFACE_AREA>
135.22

> <JCHEM_REFRACTIVITY>
170.55010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxyethyl N-[(2S,3S)-4-[(2S)-4-[(3aR,8R,8aS)-2-oxo-3H,3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-8-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04623

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE

$$$$


name: AKV
definition_checksum: ca7ee562d8d8343b2d33cb2a28c3a662
format: sdf
definition:
AKV
  Mrv0541 02231217482D          

 32 34  0  0  0  0            999 V2000
    0.6533   -1.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -3.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -0.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756    3.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    1.0637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3678    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    1.0637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7967    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621    1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    1.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 23  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 31  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 32  1  6  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04624

> <SMILES>
[H][C@](O)(CC)C[C@@]([H])(O)C1=C(O)C2=C(C=C1CC(=O)OC)C(=O)C1=CC=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1

> <INCHI_KEY>
InChIKey=SIHNJMGWRHPFAZ-XHDPSFHLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.5695849762814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
414.13146768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.996590226

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
414.4053

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.896062168031884

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.205139259546202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722274581465534

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
107.77609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxoanthracen-2-yl}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)

$$$$


definition_checksum: 84108bcbde8085b7583a9c5f4b3e52ee
format: sdf
definition:
  Mrv0541 02231217482D          

 37 40  0  0  1  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  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
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  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
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -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
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
  8 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04626

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1

> <INCHI_KEY>
InChIKey=XZNUGFQTQHRASN-XQENGBIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
54.289327380379724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
539.280257179

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H41N5O11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6S)-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)-octahydropyrano[3,2-b]pyran-2-yl]oxy}-5-amino-6-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-6.508110424333332

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
539.5771

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.010760937175508

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.289589579829112

> <JCHEM_PKA_STRONGEST_BASIC>
9.728214017346867

> <JCHEM_POLAR_SURFACE_AREA>
283.64

> <JCHEM_REFRACTIVITY>
120.91429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apramycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04626

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Apramycin

$$$$


definition_checksum: 2ce7bc21bc4fc431e6de124c953ef614
format: sdf
definition:
  Mrv0541 02231217482D          

 16 18  0  0  1  0            999 V2000
    5.0807    0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0005    1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.6162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6131   -0.1633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9554   -0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9359   -0.8048    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
  6  7  1  6  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  8 14  1  0  0  0  0
  6 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04627

> <SMILES>
OC[C@H]1O[C@@H]2[C@@H](OC3=NC(=O)C=CN23)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=UUGITDASWNOAGG-CCXZUQQUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.465796234385568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
226.05897144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6S)-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-10-one

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-1.2669368793333333

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MASS>
226.1861

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.695615793163675

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.978740933523223

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980319140274231

> <JCHEM_POLAR_SURFACE_AREA>
91.59

> <JCHEM_REFRACTIVITY>
49.7752

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclouridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04627

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclouridine

$$$$


definition_checksum: e3a325555c1678b878fd81b8142a1bc3
format: sdf
definition:
  Mrv0541 02231217482D          

 43 46  0  0  1  0            999 V2000
   -0.4529   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0937    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1487   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -0.9694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1487   -1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -2.3984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1487   -3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -3.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -2.3984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7987   -3.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237   -3.1128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0362   -2.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612   -2.3984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2737   -1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612   -0.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737   -3.1128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0987   -3.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612   -3.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2737   -4.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -3.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6237   -4.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -5.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612   -5.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237   -5.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -1.6839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6237   -1.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -0.9694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8388   -0.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  9 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  6  0  0  0
  4 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04628

> <SMILES>
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=MDWNFWDBQGOKNZ-XYUDZHFQSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
60.59891432298893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
622.269752072

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H42N4O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5S,6R)-2-{[(3aR,4R,5R,6S,6aS)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-5.849217625

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MASS>
622.6194

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.272379852411767

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.806896219604832

> <JCHEM_PKA_STRONGEST_BASIC>
6.811319444940495

> <JCHEM_POLAR_SURFACE_AREA>
261.56

> <JCHEM_REFRACTIVITY>
138.7099

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allosamidin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04628

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allosamidin

$$$$


definition_checksum: 1a575166ae932bc2a95427a9b0220329
format: sdf
definition:
  Mrv0541 02231217482D          

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    0.9605   -0.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    0.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    1.3276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8489    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    2.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -1.7960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4353   -2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -1.7287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9654   -0.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326    0.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1813   -3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -3.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923   -3.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019   -2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04629

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50+,51+,52-,53-,55+,56-,57-/m1/s1

> <INCHI_KEY>
InChIKey=JMXMEKJLQWJRHY-GDEZZODWSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
123.09166490162877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
1075.728354955

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C59H101N3O14

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,3R,4R,5S,6R,9S,10S,11S)-4-(acetyloxy)-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17S,18R,20E,22E)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl (2S)-2-(dimethylamino)propanoate

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
7.720249765333332

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MASS>
1076.4449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.930989381361197

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.328929399958575

> <JCHEM_PKA_STRONGEST_BASIC>
6.9889252891936655

> <JCHEM_POLAR_SURFACE_AREA>
200.14

> <JCHEM_REFRACTIVITY>
301.8912

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aplyronine A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04629

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aplyronine A

$$$$


name: AS4
definition_checksum: d98f22eac75e5096c58974d433b2e161
format: sdf
definition:
AS4
  Mrv0541 02231217482D          

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  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  1  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  6  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  6  0  0  0
 10 14  1  0  0  0  0
 10 28  1  1  0  0  0
 11 12  1  0  0  0  0
 11 25  2  0  0  0  0
 12 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 29  1  6  0  0  0
 16 17  1  0  0  0  0
 16 30  1  1  0  0  0
 17 18  1  6  0  0  0
 17 31  1  1  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04630

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]12C=O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

> <INCHI_KEY>
InChIKey=PQSUYGKTWSAVDQ-ZVIOFETBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.871848576467194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
360.193674006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.0556679043333337

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
360.444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.908897015931615

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.819593245483667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8521769120155946

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
96.79179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aldosterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04630

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aldosterone

> <SYNONYMS>
(+)-aldosterone; 11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al; Aldosterona; Aldosteronum

$$$$


name: AT5
definition_checksum: 52772e7b4bdbccbc88f8501130322fcf
format: sdf
definition:
AT5
  Mrv0541 02231217482D          

 26 26  0  0  0  0            999 V2000
    0.0373   -1.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.3164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4663   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -0.3164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1808    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.7289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8952   -1.5539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -0.7289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -0.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    0.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    1.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    0.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350    0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -1.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -0.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -1.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  6  0  0  0
  3 24  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 25  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 26  1  1  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04631

> <SMILES>
[H][C@](C)(C[C@]([H])(C)[C@@]([H])(Cl)CCl)C(=O)C1=C(O)C(OC)=C(NC1=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
InChIKey=OVULNOOPECCZRG-CIUDSAMLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89654573358489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
365.079678201

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21Cl2NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.637142161999999

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
366.237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.944687001221045

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.075039725475791

> <JCHEM_PKA_STRONGEST_BASIC>
-4.654530267952862

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
99.10439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04631

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Atpenin A5

$$$$


name: B11
definition_checksum: 55fff7b0a7e466e946fcc06e51501aa2
format: sdf
definition:
B11
  Mrv0541 02231217482D          

 33 36  0  0  0  0            999 V2000
    4.4324    2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    2.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035    0.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -1.3029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -1.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -2.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -1.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846   -0.0654    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04632

> <SMILES>
OC1=C(CNC2CCN(CC2)S(=O)(=O)NC2=CC(OC3=CC=C(F)C=C3)=CC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2

> <INCHI_KEY>
InChIKey=JHHBGNIRSUTQAS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.59335282372906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
471.16280523

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H26FN3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(4-fluorophenoxy)phenyl]-4-{[(2-hydroxyphenyl)methyl]amino}piperidine-1-sulfonamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
1.8614621061873577

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
471.544

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.330895966004032

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103193638103626

> <JCHEM_PKA_STRONGEST_BASIC>
11.004799944929115

> <JCHEM_POLAR_SURFACE_AREA>
90.89999999999999

> <JCHEM_REFRACTIVITY>
124.5164

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(4-fluorophenoxy)phenyl]-4-{[(2-hydroxyphenyl)methyl]amino}piperidine-1-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE

$$$$


name: B33
definition_checksum: 90828e8c3c2059408cdf75ea1d41a2e6
format: sdf
definition:
B33
  Mrv0541 02231217482D          

 14 13  0  0  0  0            999 V2000
    1.7894    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    0.2048    0.0000 C   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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04633

> <SMILES>
CCCNCCCNCCCNCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3

> <INCHI_KEY>
InChIKey=ZFYULDAPZWEGGQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.10373748489751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
201.220497879

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H27N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl(3-{[3-(propylamino)propyl]amino}propyl)amine

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.434372480666666

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
201.3522

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
11.09700619297079

> <JCHEM_POLAR_SURFACE_AREA>
36.089999999999996

> <JCHEM_REFRACTIVITY>
63.894200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl(3-{[3-(propylamino)propyl]amino}propyl)amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ethyl-N-[3-(propylamino)propyl]propane-1,3-diamine

$$$$


name: BBL
definition_checksum: 6aa36a1c271e5d0ab54834c77259a6c7
format: sdf
definition:
BBL
  Mrv0541 02231217482D          

 17 17  0  0  0  0            999 V2000
   -3.5778    0.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    0.1575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1489    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -0.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199    0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    0.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 17  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04634

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=TYRGLVWXHJRKMT-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.50164015142134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
223.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(benzyloxy)carbonyl]amino}propanoic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.5838995416666668

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
223.2252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.97875081989918

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7509435139042835

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
56.17730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(benzyloxy)carbonyl]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04634

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE

$$$$


definition_checksum: 109a7c828e6111d66ef806fd24bb7aad
format: sdf
definition:
  Mrv0541 02231217482D          

 14 13  0  0  1  0            999 V2000
    2.9980    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04636

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=VVOPSEUXHSUTJS-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.459884598612792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
202.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H18N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl (2S)-2-amino-4-carbamoylbutanoate

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.5389509296666665

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
202.2508

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.457185351948958

> <JCHEM_PKA_STRONGEST_BASIC>
7.182922939400191

> <JCHEM_POLAR_SURFACE_AREA>
95.41

> <JCHEM_REFRACTIVITY>
51.68460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutamine t-butyl ester

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04636

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutamine t-butyl ester

$$$$


definition_checksum: fb98e365ee73ad15b036d3d6b032dcc3
format: sdf
definition:
  Mrv0541 02231217482D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 Br  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04637

> <SMILES>
OCCCCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2

> <INCHI_KEY>
InChIKey=FCMCSZXRVWDVAW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.626520459504754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
180.014977685

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13BrO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-bromohexan-1-ol

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.7978677779999996

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MASS>
181.071

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394269758813

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594640749516

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
39.3001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-1-hexanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Bromo-1-hexanol

$$$$


name: BHQ
definition_checksum: 3f3f7802cb90db8a2e79b111edfe4cdb
format: sdf
definition:
BHQ
  Mrv0541 02231217482D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04638

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3

> <INCHI_KEY>
InChIKey=JZODKRWQWUWGCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.28677166166604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
222.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-di-tert-butylbenzene-1,4-diol

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.456227714000001

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MASS>
222.3233

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.176519272706726

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.356993532800061

> <JCHEM_PKA_STRONGEST_BASIC>
-5.453014160114434

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
67.35159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-di-tert-butylbenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04638

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE

$$$$


name: BIF
definition_checksum: 869c9d762f0a77407cc6b9ace9bfcf19
format: sdf
definition:
BIF
  Mrv0541 02231217492D          

 19 20  0  0  0  0            999 V2000
    1.1756    0.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    1.2491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8901    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -4.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3190   -2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    1.5411    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 19  1  1  0  0  0
  3  4  1  0  0  0  0
  3 18  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 16  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04639

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=JCZLABDVDPYLRZ-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.674515737453248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.110278729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-phenylphenyl)propanoic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.4628204351601252

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MASS>
241.2851

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4873178205399546

> <JCHEM_PKA_STRONGEST_BASIC>
9.443715072794769

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
70.25250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biphenylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04639

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biphenylalanine

$$$$


name: BIH
definition_checksum: 90e2dc586b4bcbf542d58029a4fbd6f5
format: sdf
definition:
BIH
  Mrv0541 02231217492D          

 18 19  0  0  0  0            999 V2000
   -2.8965   -1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820   -0.8756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -1.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -0.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    0.7744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    1.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    1.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  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
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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>
DB04640

> <SMILES>
OS(=O)(=O)C1=CC2=CC=C(C=C2C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)

> <INCHI_KEY>
InChIKey=FITZJYAVATZPMJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.03101455054652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
287.976229368

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O6S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-2,6-disulfonic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
1.3245360059999995

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
288.297

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.972099562862085

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7685539025218926

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
63.75320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ebert-merz β-acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04640

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Naphthalene-2,6-disulfonic acid

> <SYNONYMS>
2,6-naphthalenedisulfonic acid; Ebert-Merz beta-acid; naphthalene-2,6-disulphonic acid

$$$$


definition_checksum: ffc697cffd1ccd619d5522627c3abf76
format: sdf
definition:
  Mrv0541 02231217492D          

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

> <DATABASE_ID>
DB04641

> <SMILES>
OC(=O)C1=C(O)C=C2C=CC(O)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)

> <INCHI_KEY>
InChIKey=QMWOUSYSNFCKAZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.76543484501605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
204.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dihydroxynaphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.663174837333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
204.1788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.794152770385821

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.691047411302435

> <JCHEM_PKA_STRONGEST_BASIC>
-5.496940951452175

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
53.72619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dihydroxynaphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04641

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID

$$$$


definition_checksum: e6e4e4ae4c4d1e332f1ee95409b85586
format: sdf
definition:
  Mrv0541 02231217492D          

 31 32  0  0  0  0            999 V2000
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    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
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 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  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  2  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04642

> <SMILES>
OC(=O)CCCCCCOC1=C(Cl)C=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)

> <INCHI_KEY>
InChIKey=XQTOWNDCHQJXOQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.59987084044268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
486.051604913

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21Cl3N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2,6-dichloro-4-({[(2-chlorophenyl)formamido]carbonyl}amino)phenoxy]heptanoic acid

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
5.712019401666667

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MASS>
487.761

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.191658379895467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9372146112430095

> <JCHEM_PKA_STRONGEST_BASIC>
-4.944262748095514

> <JCHEM_POLAR_SURFACE_AREA>
104.72999999999999

> <JCHEM_REFRACTIVITY>
120.05369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2,6-dichloro-4-({[(2-chlorophenyl)formamido]carbonyl}amino)phenoxy]heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04642

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID

$$$$


name: BN3
definition_checksum: 7d4fa028ea9703ab95575eaa7a723494
format: sdf
definition:
BN3
  Mrv0541 02231217492D          

 28 29  0  0  0  0            999 V2000
   -4.3238    1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -0.6019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -0.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    0.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528    1.8731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -1.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   -0.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  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
 15 16  1  0  0  0  0
 15 20  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 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04643

> <SMILES>
OC(=O)CCCOC1=CC=C(NC(=O)NC(=O)C2=CC=C(Cl)C=C2Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)

> <INCHI_KEY>
InChIKey=FYQVFMLCZJZZEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.629994135682125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
444.004654721

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15Cl3N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-chloro-4-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)phenoxy]butanoic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.378313406666666

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MASS>
445.681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.1623690448148665

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6590108840769053

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844628797361271

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
106.25069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-chloro-4-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)phenoxy]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID

$$$$


name: BN4
definition_checksum: 1abafabf33031d7cfc4556dccb6031e7
format: sdf
definition:
BN4
  Mrv0541 02231217492D          

 29 30  0  0  0  0            999 V2000
   -4.0090    2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -0.4662    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -0.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    0.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646   -0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -0.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    2.0088    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936   -0.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -1.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  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
 15 16  1  0  0  0  0
 15 20  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 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04644

> <SMILES>
CC1=C(C)C(OCCCC(O)=O)=CC=C1NC(=O)NC(=O)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H20Cl2N2O5/c1-11-12(2)17(29-9-3-4-18(25)26)8-7-16(11)23-20(28)24-19(27)14-6-5-13(21)10-15(14)22/h5-8,10H,3-4,9H2,1-2H3,(H,25,26)(H2,23,24,27,28)

> <INCHI_KEY>
InChIKey=FCEMCUPAYRPTLS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.5025414059502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
438.074927174

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20Cl2N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)-2,3-dimethylphenoxy]butanoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.801111509

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MASS>
439.289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.197870579975741

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.282443744987966

> <JCHEM_PKA_STRONGEST_BASIC>
-4.834389043986511

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
111.52829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)-2,3-dimethylphenoxy]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID

$$$$


name: BN5
definition_checksum: 97b7256a70eb2690ea4ae09582b69d59
format: sdf
definition:
BN5
  Mrv0541 02231217492D          

 29 30  0  0  0  0            999 V2000
   -5.2631   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -1.3971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486   -1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2631   -0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -0.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    1.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -0.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684   -0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4539    1.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9776   -1.3971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  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
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04645

> <SMILES>
CC1=C(NC(=O)NC(=O)C2=CC=C(Cl)C=C2Cl)C=CC=C1OCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)

> <INCHI_KEY>
InChIKey=NJJIFGCFUDDBSP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.258328134502946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
438.074927174

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20Cl2N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)-2-methylphenoxy]pentanoic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.7322587846666675

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MASS>
439.289

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.186039995454452

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.186476818655596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.843595323235383

> <JCHEM_POLAR_SURFACE_AREA>
104.72999999999999

> <JCHEM_REFRACTIVITY>
111.08809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)-2-methylphenoxy]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04645

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID

$$$$


name: BNT
definition_checksum: 8972d069cff898af2de9fba612b969fb
format: sdf
definition:
BNT
  Mrv0541 02231217492D          

 14 14  0  0  0  0            999 V2000
    1.0558    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -2.2480    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    0.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    1.0520    0.0000 Br  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
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04646

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3

> <INCHI_KEY>
InChIKey=GHHZELQYJPWSMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.30024070458888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
319.904754858

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10Br2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dibromo-3-methyl-6-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.6541230826666666

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
321.993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
64.11120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromothymoquinone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04646

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dibromothymoquinone

> <SYNONYMS>
2,5-Dibromo-3-isopropyl-6-methylbenzoquinone; DBMIB

$$$$


definition_checksum: f13326419bde7e946f44d75b9cec6ea2
format: sdf
definition:
  Mrv0541 02231217492D          

 41 41  0  0  1  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   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 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 B   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
    5.7158   -4.9500    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  6 22  1  6  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  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04647

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H41BN4O10/c1-17(27(38)39)29-22(33)19(12-8-9-15-28-24(36)40-16-18-10-6-5-7-11-18)30-21(32)14-13-20(23(34)35)31-25(37)41-26(2,3)4/h5-7,10-11,17,19-20,38-39H,8-9,12-16H2,1-4H3,(H,28,36)(H,29,33)(H,30,32)(H,31,37)(H,34,35)/t17-,19+,20+/m1/s1

> <INCHI_KEY>
InChIKey=OTTYWVUOPWENAJ-HOJAQTOUSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
60.95433650511569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
580.291574018

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H41BN4O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-{[(1S)-5-{[(benzyloxy)carbonyl]amino}-1-{[(1S)-1-(dihydroxyboranyl)ethyl]carbamoyl}pentyl]carbamoyl}-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.690900000000004

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
580.436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.395535812601135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.724372754462444

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8092908354953546

> <JCHEM_POLAR_SURFACE_AREA>
212.61999999999995

> <JCHEM_REFRACTIVITY>
141.60570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-{[(1S)-5-{[(benzyloxy)carbonyl]amino}-1-{[(1S)-1-(dihydroxyboranyl)ethyl]carbamoyl}pentyl]carbamoyl}-2-[(tert-butoxycarbonyl)amino]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04647

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA

$$$$


definition_checksum: 81fff4cfca2ac98d7c509ce3ce8d15b5
format: sdf
definition:
  Mrv0541 02231217492D          

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

> <DATABASE_ID>
DB04648

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1

> <INCHI_KEY>
InChIKey=RYOVYWMBACBGOD-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.219286212913026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
164.098333834

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H16N2OS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(3-aminopropyl)sulfanyl]propan-1-ol

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.3042267073333333

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MASS>
164.269

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.100487865027514

> <JCHEM_PKA_STRONGEST_BASIC>
10.252076693177587

> <JCHEM_POLAR_SURFACE_AREA>
72.27

> <JCHEM_REFRACTIVITY>
45.8716

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-propylamine-L-cysteine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04648

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-propylamine-L-cysteine

$$$$


definition_checksum: 351b5667c0992437c1ba315a973c8a27
format: sdf
definition:
  Mrv0541 02231217492D          

 31 32  0  0  1  0            999 V2000
   -5.0013   -3.7125    0.0000 N   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   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -1.4289   -4.1250    0.0000 C   0  0  2  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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  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  1  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
  2  4  1  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  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04649

> <SMILES>
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N1C=C[C@@](N)(O)NC1=O)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N8O6/c1-24(15(19)20)6-4-9(18)8-11(26)22-10-2-3-12(31-13(10)14(27)28)25-7-5-17(21,30)23-16(25)29/h2-3,5,7,9-10,12-13,30H,4,6,8,18,21H2,1H3,(H3,19,20)(H,22,26)(H,23,29)(H,27,28)/t9-,10-,12+,13-,17-/m0/s1

> <INCHI_KEY>
InChIKey=MVFPGTZTOAHVBP-HXYLPHSESA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.79199561768631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
440.213180668

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H28N8O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6R)-6-[(4S)-4-amino-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3-[(3S)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-5.263466101236315

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
440.4542

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.101307269815551

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3330476965678235

> <JCHEM_PKA_STRONGEST_BASIC>
12.247969248742104

> <JCHEM_POLAR_SURFACE_AREA>
233.35000000000002

> <JCHEM_REFRACTIVITY>
119.32719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,6R)-6-[(4S)-4-amino-4-hydroxy-2-oxo-3H-pyrimidin-1-yl]-3-[(3S)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04649

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S

$$$$


name: BTQ
definition_checksum: 3d735087cbf4ead13d26477fde0a5a9a
format: sdf
definition:
BTQ
  Mrv0541 02231217492D          

 19 20  0  0  0  0            999 V2000
   -2.8965   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    0.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965   -1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    0.1779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7620    0.9983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    0.4554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7352    0.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621   -1.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -0.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.1577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1861    0.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.8893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -0.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04650

> <SMILES>
[H][C@]12CS[C@]([H])(CCCCC(O)=O)[C@@]1([H])NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9-/m0/s1

> <INCHI_KEY>
InChIKey=YBJHBAHKTGYVGT-OOZYFLPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.936111592787046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
244.088163078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aS,4R,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.31942364800000006

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
244.311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.546990539562877

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4043165776835425

> <JCHEM_PKA_STRONGEST_BASIC>
-1.863639696129737

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
60.05089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3aS,4R,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04650

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID

$$$$


definition_checksum: 791fb5c38d5d985b54c4d72ae7082025
format: sdf
definition:
  Mrv0541 02231217492D          

 37 41  0  0  1  0            999 V2000
   -8.0591    2.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    3.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    2.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9598    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6502    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.8419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0249    4.6624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    4.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    4.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9980    3.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    2.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    2.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048    2.7919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    3.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2923    2.1964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6792    1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    2.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4349    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    1.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 21 29  1  0  0  0  0
 24 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
  6 34  1  0  0  0  0
  3 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
  2 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04651

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1

> <INCHI_KEY>
InChIKey=KBOGUFFJCBPJEH-SQGSUPJISA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.012702347118264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
559.161418173

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30N7O8PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentyl}oxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.594177630237426

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
559.533

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.430749322788003

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9158381355150955

> <JCHEM_PKA_STRONGEST_BASIC>
4.988808073962368

> <JCHEM_POLAR_SURFACE_AREA>
216.2

> <JCHEM_REFRACTIVITY>
130.60369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentyl}oxy[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04651

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BIOTINOL-5-AMP

$$$$


name: C0R
definition_checksum: 453e74284e2c8fc2d41787225e0e3104
format: sdf
definition:
C0R
  Mrv0541 02231217492D          

 30 33  0  0  0  0            999 V2000
    1.9763   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    0.6485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6324    0.0178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4445    0.1630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3521   -0.7581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4601   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.2726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7116    0.5033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3629    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -0.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3517   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400   -0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    0.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -1.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    1.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -0.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    1.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -0.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  6  0  0  0
 10 19  1  1  0  0  0
 11 12  1  0  0  0  0
 11 23  1  1  0  0  0
 11 28  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 15  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  1  0  0  0
 17 30  1  6  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04652

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@]([H])(O)C[C@]12C)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=OMFXVFTZEKFJBZ-HJTSIMOOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.793198041932015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
346.214409448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H30O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0225915576666673

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
346.4605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.028269431008408

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864721771653453

> <JCHEM_PKA_STRONGEST_BASIC>
-0.25948436298940314

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
95.99999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
corticosterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04652

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE

$$$$


definition_checksum: 18285adaae481d909b6bbfaaf2b8edb9
format: sdf
definition:
  Mrv0541 02231217492D          

 39 40  0  0  1  0            999 V2000
    7.5609   -9.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -8.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287   -7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -8.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6900   -7.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -8.5052    0.0000 O   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
    3.6632   -7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -8.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5986   -9.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -9.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309  -10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514  -10.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -9.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932   -6.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9373   -6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -7.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964   -6.6149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3405   -5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7437   -5.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2760   -6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996   -6.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6791   -6.6149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3028   -6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823   -6.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7060   -5.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4855   -6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6414   -6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4210   -7.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0178   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383   -7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8351   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114   -7.9651    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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04653

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H43N3O6/c1-19(2)15-26(28(36)31-25(21(5)34)17-22-11-13-24(35)14-12-22)32-29(37)27(16-20(3)4)33-30(38)39-18-23-9-7-6-8-10-23/h6-14,19-20,25-27,29,32,35,37H,15-18H2,1-5H3,(H,31,36)(H,33,38)/t25-,26-,27-,29+/m0/s1

> <INCHI_KEY>
InChIKey=FVHOZBBGUIEWAG-PFWSVGDOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
60.084438549193585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
541.315186123

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H43N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[(1R,2S)-1-hydroxy-1-{[(1S)-1-{[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl}-3-methylbutyl]amino}-4-methylpentan-2-yl]carbamate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
4.793681576074683

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
541.6789

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.724207220696307

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50835391769561

> <JCHEM_PKA_STRONGEST_BASIC>
7.537269426275359

> <JCHEM_POLAR_SURFACE_AREA>
136.99

> <JCHEM_REFRACTIVITY>
149.14599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1R,2S)-1-hydroxy-1-{[(1S)-1-{[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamoyl}-3-methylbutyl]amino}-4-methylpentan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04653

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CBZ-LEU-LEU-TYR-CH2F

$$$$


definition_checksum: b78959be2e4012e44172c5a5553a8f0c
format: sdf
definition:
  Mrv0541 02231217492D          

 11 11  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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   -1.6500    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   -1.6500    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   -2.8875    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04654

> <SMILES>
O=CCCCC1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2

> <INCHI_KEY>
InChIKey=HADYAKDSDIXWOF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.49077463714456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
155.131014171

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(piperidin-4-yl)butanal

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
0.7993547339999996

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
155.2374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.515990404413671

> <JCHEM_PKA_STRONGEST_BASIC>
10.2559124545156

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
45.927

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-piperidin-4-ylbutanal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04654

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-PIPERIDIN-4-YLBUTANAL

$$$$


name: C2M
definition_checksum: 800f4647020c6911c5a1212a82837744
format: sdf
definition:
C2M
  Mrv0541 02231217492D          

 17 18  0  0  0  0            999 V2000
    2.1930   -0.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -1.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.4303    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -0.2197    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04655

> <SMILES>
CC1=C(C(N)=NC(N)=N1)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)

> <INCHI_KEY>
InChIKey=VQJHOPSWBGJHQS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.06889440126064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
268.028251754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10Cl2N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.6518119836666667

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
269.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.210458919345825

> <JCHEM_PKA_STRONGEST_BASIC>
7.934795664045866

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
71.71990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METOPRINE, METHODICHLOROPHEN

$$$$


name: CA2
definition_checksum: 57d7b8b239b137216fe8dedabfbdebe2
format: sdf
definition:
CA2
  Mrv0541 02231217492D          

 25 26  0  0  0  0            999 V2000
   -2.8760   -0.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -1.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -0.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0635   -1.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    0.2851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3524   -0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3620    0.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -0.9524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3620   -1.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    0.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524    0.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -0.6605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  6  0  0  0
  7 23  1  1  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 24  1  6  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 25  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04656

> <SMILES>
[H][C@@]1(O)C[C@@](O)(C[C@]([H])(CCCOC2=CC=CC=C2)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1

> <INCHI_KEY>
InChIKey=SCUFESRLGCQXRX-DCDXPUDHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.885613710193244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
310.141638436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.6039909389999993

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MASS>
310.3423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.459912669331281

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.508882953267969

> <JCHEM_PKA_STRONGEST_BASIC>
-3.198638096772809

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
78.24950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04656

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC A CID

$$$$


definition_checksum: 6dda7dd0f2719bf4b4565d1b4212bdb2
format: sdf
definition:
  Mrv0541 02231217492D          

 16 17  0  0  0  0            999 V2000
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 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  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
  3  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04657

> <SMILES>
CC1=C(SCCO1)C(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

> <INCHI_KEY>
InChIKey=GYSSRZJIHXQEHQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.865272014020697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
235.066699355

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.5126589993333335

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
235.302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24322463843291

> <JCHEM_PKA_STRONGEST_BASIC>
-2.125282844764014

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
69.09630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04657

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxin

$$$$


definition_checksum: ce3d70aa8c553e8a054d3be504ec258c
format: sdf
definition:
  Mrv0541 02231217492D          

 12 13  0  0  1  0            999 V2000
    2.6227    0.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -0.5391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1174   -1.3526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5478   -2.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -0.9260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5640    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.9260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1990   -0.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4975   -0.1167    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04658

> <SMILES>
O[C@H]1[C@H]2CC[C@](O)(N2)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1

> <INCHI_KEY>
InChIKey=FXFBVZOJVHCEDO-IBISWUOJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.663574893300957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
175.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.148462142

> <ALOGPS_LOGS>
0.62

> <JCHEM_MASS>
175.1824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.075446024332724

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.129613675619893

> <JCHEM_PKA_STRONGEST_BASIC>
8.572879603048014

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
39.071

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL

$$$$


definition_checksum: d00a7a46199761f68259ef013d01b521
format: sdf
definition:
  Mrv0541 02231217492D          

 26 27  0  0  1  0            999 V2000
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  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
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  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
  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04659

> <SMILES>
OC[C@H]1C[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1

> <INCHI_KEY>
InChIKey=LZDZCEOFJWRJIA-GGASBGQWSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.01928814637087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
407.070858033

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21NO8S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(Z)-(2-phenyl-1-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl}ethylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.9876565884067738

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
407.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.94989954389435

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.417562512542087

> <JCHEM_PKA_STRONGEST_BASIC>
0.07156871538059895

> <JCHEM_POLAR_SURFACE_AREA>
156.88

> <JCHEM_REFRACTIVITY>
93.81950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-(2-phenyl-1-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl}ethylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04659

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

$$$$


definition_checksum: a3bf61987dcc416159fac5bf7943efd8
format: sdf
definition:
  Mrv0541 02231217492D          

 16 15  0  0  1  0            999 V2000
    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 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    2.4454    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    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.2204    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04660

> <SMILES>
C[N+](C)(C)CCO[P@](O)(=O)OC[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1

> <INCHI_KEY>
InChIKey=SUHOQUVVVLNYQR-MRVPVSSYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.11246689922053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
258.110648921

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C8H21NO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-dihydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-5.728311425471745

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
258.2292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.641245557329462

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553451472945346

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678822215

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
69.804

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropoxy(2-(trimethylaminio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycerylphosphorylcholine

> <SYNONYMS>
2-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium; Choline Alfoscerate; L-alpha-Glycerophosphocholine; L-alpha-Glycerophosphorylcholine; L-alpha-Glycerylphosphorylcholine

$$$$


definition_checksum: 6e36164403cc3e112a51d8f8960b6e53
format: sdf
definition:
  Mrv0541 02231217492D          

 61 61  0  0  1  0            999 V2000
  -11.9759    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2188    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5564    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7993    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1369    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3798    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9603    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    0.0738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1876    0.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -0.4179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -2.5488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5158   -3.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.8601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0836   -4.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -5.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -4.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4306   -5.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -3.6962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7554   -4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -3.5323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -2.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -3.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -2.8766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5662   -2.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0738   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7362   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4933   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5879   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3450   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0075   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7645   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4270   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8465   -1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6035   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 28 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  1  0  0  0
 18 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04661

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1

> <INCHI_KEY>
InChIKey=ZZQWQNAZXFNSEP-JCOQVFCVSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
108.71014189589636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
889.631283449

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C48H91NO11S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
10.29158342415838

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MASS>
890.301

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.189396106156057

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8538312164292226

> <JCHEM_PKA_STRONGEST_BASIC>
0.02524203968731853

> <JCHEM_POLAR_SURFACE_AREA>
192.07999999999998

> <JCHEM_REFRACTIVITY>
246.10540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cis-tetracosenoyl sulfatide

$$$$


name: CK9
definition_checksum: d724e86cd9ad0ff050221d6e07869b6b
format: sdf
definition:
CK9
  Mrv0541 02231217502D          

 28 30  0  0  0  0            999 V2000
    0.7284   -2.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -4.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -4.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -4.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -1.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -0.5467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.7881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    0.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -0.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.9457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    1.7707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1574    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    3.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    3.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    1.4787    0.0000 H   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 28  1  6  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04662

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=CC=C2O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=NDUVSANREQEDRE-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11182334972717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
370.211724106

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2-{[(2R)-1-hydroxybutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]methyl}phenol

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.5892177490000003

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
370.4487

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.33718505547792

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.230340207231794

> <JCHEM_PKA_STRONGEST_BASIC>
5.548064749543277

> <JCHEM_POLAR_SURFACE_AREA>
108.12

> <JCHEM_REFRACTIVITY>
108.12519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olomoucine II

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
OLOMOUCINE II

$$$$


definition_checksum: 30879eb1d463a0d0f2b738cc976e40f8
format: sdf
definition:
  Mrv0541 02231217502D          

 17 17  0  0  1  0            999 V2000
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -2.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884   -2.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -1.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04663

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/t2-,3-,4-,6-/m1/s1

> <INCHI_KEY>
InChIKey=LXQWHMQOSMCJIZ-ZGEUXELVSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
21.007911507570107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
274.008983084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.4091015936666667

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
274.1193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.824266548421932

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.207023504126814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.695545821210727

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
47.1762

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04663

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM

$$$$


definition_checksum: dff5f1e81a6667577f2885300eb651c6
format: sdf
definition:
  Mrv0541 02231217502D          

 34 36  0  0  1  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   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
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04664

> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1

> <INCHI_KEY>
InChIKey=RVTGFZGNOSKUDA-ZNGNCRBCSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.287535282391985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
494.272712186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H42O11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.24564416166666675

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
494.573

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.486202997409404

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.939975979773818

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
117.3139

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cymal-5

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclohexyl-pentyl-maltoside

$$$$


definition_checksum: b16dbffd6c8cb66fbd4073a44509c163
format: sdf
definition:
  Mrv0541 02231217502D          

 11 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04665

> <SMILES>
O=C1OC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

> <INCHI_KEY>
InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.362215597078215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
146.036779436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-chromen-2-one

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.783359615333333

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MASS>
146.1427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.940141845991088

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.54860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-1-benzopyran-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04665

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2H-1-BENZOPYRAN-2-ONE

$$$$


name: CT8
definition_checksum: d1463de8c6ecf7f550df63bf8660bd4a
format: sdf
definition:
CT8
  Mrv0541 02231217502D          

 24 27  0  0  0  0            999 V2000
    2.2964    1.5506    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    1.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    1.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674    3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    0.7256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7751    0.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    1.9631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -0.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -3.3994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    1.8055    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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 14 15  1  0  0  0  0
 14 24  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  CHG  1  11   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04669

> <SMILES>
BrC1=CC=CC(=C1)C1=NC2=[N+](NC=N2)C(NCC2=CC=NC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1

> <INCHI_KEY>
InChIKey=YWBFPKPWMSWWEA-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.2515271696552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.046332125

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C17H14BrN6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-1,3,4,8000000$l^{5}-[1$l^{5},2,4]triazolo[1,5-a]pyrimidin-8-ylium

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.6580902989361019

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MASS>
382.237

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.827927171247136

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.773012817832948

> <JCHEM_PKA_STRONGEST_BASIC>
5.0202234821436145

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
117.91279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triazolopyrimidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04669

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TRIAZOLOPYRIMIDINE

$$$$


name: D4M
definition_checksum: 381441840046ca076ee5dcb416cc1a7b
format: sdf
definition:
D4M
  Mrv0541 02231217502D          

 22 23  0  0  0  0            999 V2000
   -1.0880    3.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    2.9878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    2.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    2.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    0.9253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2939    0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389   -0.3442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5239   -1.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -3.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -2.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -1.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    1.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.2529    0.0000 H   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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  6  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 22  1  6  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04672

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(C=C1)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=XLPGURCDSRIXFL-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.925869935138323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
304.046037292

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N2O7P

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.35537212633333265

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
304.1932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.266513247570815

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2405522220979135

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2239239809470455

> <JCHEM_POLAR_SURFACE_AREA>
125.4

> <JCHEM_REFRACTIVITY>
66.1892

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,5R)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04672

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
cyclic 3',5'-thymidine monophosphate

$$$$


definition_checksum: 24910064b8ac8ba2c8d04b17c750f7ea
format: sdf
definition:
  Mrv0541 02231217502D          

 33 37  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6409    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    5.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  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
  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>
DB04673

> <SMILES>
ClC1=CC2=C(NC(=C2)S(=O)(=O)N2CCN(CC2)C(=O)C2=NC=C(C=N2)C2=CC=NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClN6O3S/c23-18-1-2-19-16(11-18)12-20(27-19)33(31,32)29-9-7-28(8-10-29)22(30)21-25-13-17(14-26-21)15-3-5-24-6-4-15/h1-6,11-14,27H,7-10H2

> <INCHI_KEY>
InChIKey=NSAQIPHWHHJZTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.712839713741985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
482.092786901

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19ClN6O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2-(4-{[5-(pyridin-4-yl)pyrimidin-2-yl]carbonyl}piperazine-1-sulfonyl)-1H-indole

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.8342584526666668

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
482.943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630734489807825

> <JCHEM_PKA_STRONGEST_BASIC>
4.33974081566559

> <JCHEM_POLAR_SURFACE_AREA>
112.15

> <JCHEM_REFRACTIVITY>
123.45019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-2-(4-{[5-(pyridin-4-yl)pyrimidin-2-yl]carbonyl}piperazine-1-sulfonyl)-1H-indole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE

$$$$


definition_checksum: eb1468009d41fe2a23309244c0beb79b
format: sdf
definition:
  Mrv0541 02231217502D          

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

> <DATABASE_ID>
DB04674

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

> <INCHI_KEY>
InChIKey=DHZVWQPHNWDCFS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.855238148727086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
389.824980834

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H4I2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3,5-diiodobenzoic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.835152359

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
389.9138

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.672291810563484

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5074565325579834

> <JCHEM_PKA_STRONGEST_BASIC>
-7.102409443327333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
62.0201

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diiodosalicylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04674

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-HYDROXY-3,5-DIIODOBENZOIC ACID

$$$$


definition_checksum: aca5bbd4ce8f4e1185a395836d63351a
format: sdf
definition:
  Mrv0541 02231217502D          

 65 66  0  0  1  0            999 V2000
    1.5424    1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    0.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9158    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.4865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4464   -1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -0.2637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9996   -1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5585   -1.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -0.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3265   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -1.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -2.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -1.2501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6306   -2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -0.3673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1316    0.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    0.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2801    1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    2.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    3.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    3.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    1.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    1.6672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4520    2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    1.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    2.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543    1.6182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7372    0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    2.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227    2.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1009    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8742    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763   -0.5836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030   -0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    0.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.8221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1256   -1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8168   -0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0313   -1.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5097    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169   -0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -1.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  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
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 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
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 18 58  1  0  0  0  0
 58 59  1  1  0  0  0
 54 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 29 63  1  1  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04675

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b50-34+/t25-,26+,27+,28+,29+,30-,31+,33+,35+,36+,38-/m1/s1

> <INCHI_KEY>
InChIKey=QFLFLIKKNNTVJN-ZJYBNNGWSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
98.18054991149677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
913.516070771

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H71N7O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.6830435713333305

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MASS>
914.0956

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8662647664049636

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9048811037786275

> <JCHEM_POLAR_SURFACE_AREA>
279.06999999999994

> <JCHEM_REFRACTIVITY>
237.4916000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,8S,11R,12S,15S,18S,19S,21E)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04675

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,5R,8S,11R,12S,15S,18S,19S,E)-8-ISOBUTYL-18-((5S,6S)-6-METHOXY-3,5-DIMETHYL-7-PHENYLHEPTYL)-1,2,5,12,15,19-HEXAMETHYL-3,6,9,13,16,20,25-HEPTAOXO-1,4,7,10,14,17,21-HEPTAAZACYCLOPENTACOS-21-ENE-11,22-DICARBOXYLIC ACID

$$$$


definition_checksum: ba7bc819d95a37002054e352a199d9fe
format: sdf
definition:
  Mrv0541 02231217502D          

 26 27  0  0  1  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04676

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=VQPRNSWQIAHPMS-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.788356456332664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
379.156576993

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.45071455848241393

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
379.474

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.063104849707948

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.543648081650522

> <JCHEM_PKA_STRONGEST_BASIC>
9.37737287788048

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
101.88209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dansyllysine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dansyllysine

> <SYNONYMS>
DNS-lysine; N(epsilon)-Dansyl-L-lysine

$$$$


name: DPK
definition_checksum: a9197c6ffe26ddcdb368fa50587e7315
format: sdf
definition:
DPK
  Mrv0541 02231217502D          

 15 15  0  0  0  0            999 V2000
   -2.8256   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    0.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822    1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -0.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0323   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902   -0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -0.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  6  0  0  0
  8  9  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04677

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3/t12-/m1/s1

> <INCHI_KEY>
InChIKey=BVYBGDRWIWQPOV-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.73072455436119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
189.151749613

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(2R)-1-phenylpropan-2-yl](prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.3511286360000003

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
189.2967

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.17930814578297

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
62.93720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[(2R)-1-phenylpropan-2-yl]prop-2-en-1-ylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04677

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE

$$$$


definition_checksum: 8f8b4dcff7398f12d7fe53483c930401
format: sdf
definition:
  Mrv0541 02231217502D          

 36 38  0  0  1  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  1  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
    4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   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
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04678

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=PHTAQVMXYWFMHF-QVPNGJTFSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
50.15378789964478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
529.200669455

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H35NO15

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-5.715335736333333

> <ALOGPS_LOGS>
-0.45

> <JCHEM_MASS>
529.4896

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.125860294738072

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.444740127039177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.524593116701272

> <JCHEM_POLAR_SURFACE_AREA>
257.31999999999994

> <JCHEM_REFRACTIVITY>
110.30760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
H type II trisaccharide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
H TYPE II TRISACCHARIDE

$$$$


definition_checksum: 5c51772905b437b21ea0413553dc9a38
format: sdf
definition:
  Mrv0541 02231217502D          

 36 38  0  0  1  0            999 V2000
    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  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  2  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
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -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  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    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
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04679

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H37NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5-31H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=XWHQMQWQSYEMJS-WLZYAXAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
51.08794965978299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
531.216319519

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H37NO15

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-5.452070131666666

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MASS>
531.5055

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.175286401409158

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.572078227538631

> <JCHEM_PKA_STRONGEST_BASIC>
7.216024831808582

> <JCHEM_POLAR_SURFACE_AREA>
260.47999999999996

> <JCHEM_REFRACTIVITY>
111.58250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
H type I trisaccharide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
H TYPE I TRISACCHARIDE

$$$$


name: DR4
definition_checksum: 6b86842162b12c0dc210374678166dc4
format: sdf
definition:
DR4
  Mrv0541 02231217502D          

 29 29  0  0  0  0            999 V2000
   -5.9724    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579    0.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433   -0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    0.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3164    0.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309    0.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7455    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455    1.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -0.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7455   -1.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -1.1325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3164   -1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -0.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8873   -1.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    0.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309    0.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -0.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222   -1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -0.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 25  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 19  1  0  0  0  0
 16 26  1  1  0  0  0
 17 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 28  1  1  0  0  0
 23 24  1  1  0  0  0
 23 29  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04680

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1

> <INCHI_KEY>
InChIKey=ZJZBQHWSENWEMY-DZQJYWQESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.416548723500824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
350.194067936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H30O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 9-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoate

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.08298191633333324

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MASS>
350.4046

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
83.98770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galactose grease

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04680

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GALACTOSE GREASE

$$$$


definition_checksum: c448563678370c926d2ba6754bd50ffa
format: sdf
definition:
  Mrv0541 02231217502D          

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

> <DATABASE_ID>
DB04681

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1

> <INCHI_KEY>
InChIKey=FHNIYFZSHCGBPP-ABBMIVAOSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.26223853081579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
356.13186161

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H24O11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-4.060248359999999

> <ALOGPS_LOGS>
0.20

> <JCHEM_MASS>
356.3231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.486409007289641

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.940193670433313

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
73.0879

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-methyllactoside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04681

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BETA-METHYLLACTOSIDE

$$$$


definition_checksum: 625ecd2d1eadab32eeb7f7f0442cf910
format: sdf
definition:
  Mrv0541 02231217502D          

 27 27  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04682

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O5/c1-21(2,3)18-22(4,5)19-6-8-20(9-7-19)27-17-16-26-15-14-25-13-12-24-11-10-23/h6-9,23H,10-18H2,1-5H3

> <INCHI_KEY>
InChIKey=UYDLBVPAAFVANX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64250523375324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
382.271924326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H38O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,4,7,10-tetraoxadodecan-12-ol

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.005805830333333

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MASS>
382.5341

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
108.8356

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triton X-305

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04682

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Octylphenoxy polyethoxyethanol

$$$$


definition_checksum: 816c06a3c836914d3c3d7600e8bde0a8
format: sdf
definition:
  Mrv0541 02231217502D          

 51 50  0  0  1  0            999 V2000
   -3.9471   13.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   14.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   13.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   14.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   14.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   14.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   13.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   12.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   12.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   11.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   11.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   12.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   11.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   12.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  1  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04683

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1

> <INCHI_KEY>
InChIKey=QGIXWNRQEFVVRM-CTDKCSBDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
89.87883810089001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
746.509785132

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C40H75O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
11.102345536

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MASS>
746.9913

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
206.7441

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropoxy(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04683

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADEC-9-ENOATE

$$$$


