# compounds

definition_checksum: 4dc2983c42db288c6125fa8d2c39276a
format: sdf
definition:
  Mrv0541 02231216182D          

 37 41  0  0  1  0            999 V2000
   -1.6256   10.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    9.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    9.0144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    8.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    7.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    7.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    8.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068    8.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    6.8885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5662    6.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    5.6691    0.0000 C   0  0  2  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
   -0.4406    4.2713    0.0000 P   0  0  1  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
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582    5.5828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9707    4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    4.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    6.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
  9 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02573

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1C[C@H](O[P@@](O)(=O)OC[C@@H]2O[C@H](C[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10+,11-,12+,14-,15+/m1/s1

> <INCHI_KEY>
InChIKey=LYWWDKIADIGKTH-NJTCAMEISA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
50.25083909601157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
540.14821095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N8O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-4.804816157231854

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
540.4238

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.886706434019075

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8630114442759367

> <JCHEM_PKA_STRONGEST_BASIC>
5.00151378056025

> <JCHEM_POLAR_SURFACE_AREA>
242.98999999999998

> <JCHEM_REFRACTIVITY>
121.8129

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02573

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate

$$$$


definition_checksum: 8fe909df7c83a63ce7a5a492f8308317
format: sdf
definition:
  Mrv0541 02231216182D          

 84 89  0  0  1  0            999 V2000
   17.8105  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3980  -10.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730  -10.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3355  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9230  -10.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9230  -12.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980  -12.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480  -12.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480  -13.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6230  -13.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105  -14.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855  -14.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730  -15.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7355  -15.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 83 84  1  0  0  0  0
 52 84  1  0  0  0  0
M  CHG  4  39   1  40  -1  80   1  81  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02574

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H79N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)/t38-,39-,40-,41-,42+,43+,44-,45-,48-,49-/m1/s1

> <INCHI_KEY>
InChIKey=RJLCAAJYVGPDFG-SUFADMTCSA-N

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
125.99038899166874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_EXACT_MASS>
1197.540113267

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C51H79N11O22

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-4.823240761999997

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
1198.2335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.604272010886703

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.009773917885422

> <JCHEM_PKA_STRONGEST_BASIC>
8.877093993724575

> <JCHEM_POLAR_SURFACE_AREA>
464.24

> <JCHEM_REFRACTIVITY>
294.25159999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BV2

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02574

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BV2

$$$$


definition_checksum: 478a54e259037bdd4de19bf433136664
format: sdf
definition:
  Mrv0541 02231216182D          

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

> <DATABASE_ID>
DB02576

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1

> <INCHI_KEY>
InChIKey=HXKKHQJGJAFBHI-VKHMYHEASA-O

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.773112157317948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
76.076238947

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C3H10NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxypropan-1-aminium

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-0.8989858526666668

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MASS>
76.1176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.304407312926593

> <JCHEM_PKA_STRONGEST_BASIC>
9.599757264176668

> <JCHEM_POLAR_SURFACE_AREA>
47.870000000000005

> <JCHEM_REFRACTIVITY>
31.922700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
F-loop of vitamin B12

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02576

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
F-Loop of Vitamin B12

$$$$


definition_checksum: 14added5f15c98a495043112acb9768e
format: sdf
definition:
  Mrv0541 02231216182D          

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

> <DATABASE_ID>
DB02577

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

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

> <INCHI_KEY>
InChIKey=YHLKGEDAGPGZPN-RGGAHWMASA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
69.61434483380572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
616.177297665

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C34H32FeN4O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
2.1870516170565084

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MASS>
616.487

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8841271167751907

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2814512214505407

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
169.76940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoheme

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mesoheme

$$$$


definition_checksum: b0a1f13c5e371fdc50d8151fedfda600
format: sdf
definition:
  Mrv0541 02231216182D          

 26 25  0  0  1  0            999 V2000
   17.9506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8059    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    6.6513    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.5204    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02578

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t8-,9-,10-/m1/s1

> <INCHI_KEY>
InChIKey=RALBRZJHHGWNNU-OPRDCNLKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.332578403987426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
374.180149206

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H26N4O7

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-4.907998840411682

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MASS>
374.3895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8023391932008748

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2002716291528794

> <JCHEM_PKA_STRONGEST_BASIC>
8.139539589950555

> <JCHEM_POLAR_SURFACE_AREA>
192.36999999999998

> <JCHEM_REFRACTIVITY>
110.01789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02578

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 951ffc20f5a9c076cfb966f4f96c7c86
format: sdf
definition:
  Mrv0541 02231216182D          

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

> <DATABASE_ID>
DB02579

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

> <INCHI_KEY>
InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.377670052918477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
72.021129372

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enoic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.5329472926666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
72.0627

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.715808200933474

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.2914

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrylic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02579

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acrylic Acid

$$$$


name: PG6
definition_checksum: 7e613c4a3ef647097b43164c126d1859
format: sdf
definition:
PG6
  Mrv0541 02231216182D          

 18 17  0  0  0  0            999 V2000
   -6.0735   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -0.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -0.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02580

> <SMILES>
COCCOCCOCCOCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3

> <INCHI_KEY>
InChIKey=DMDPGPKXQDIQQG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.570768440216245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
266.172938564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H26O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5,8,11,14,17-hexaoxaoctadecane

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.11032810666666658

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
266.3312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.363622101787113

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
68.23000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentaglyme

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02580

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-Methoxy-Ethoxy)-2-{2-[2-(2-Methoxy-Ethoxy]-Ethoxy}-Ethane

$$$$


definition_checksum: bb14c44f9d6e11007a01424ec5583b60
format: sdf
definition:
  Mrv0541 02231216182D          

 45 48  0  0  1  0            999 V2000
   -1.6216  -11.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317  -10.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718  -11.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018  -10.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -9.5357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4317   -8.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -8.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819   -9.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -7.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -9.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815  -10.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115   -9.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -9.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -8.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -7.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -8.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -8.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -8.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -9.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -9.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -9.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -9.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -8.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -9.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -9.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -9.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307  -10.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214   -7.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   -7.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451   -8.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921   -7.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7688   -8.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5159   -7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905   -6.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8405   -7.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382   -8.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6506   -7.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1907   -7.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9207   -8.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   -8.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -9.3025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5277   -9.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573  -10.0026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  1  0  0  0  0
  7  9  2  0  0  0  0
  5 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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  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
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 28 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02581

> <SMILES>
CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=CC=C(OCC2=CC=C(O2)C(O)=O)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=VNZHOIDQBPFEJU-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
68.45769138219055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
661.218237365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H37Cl2N7O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methyl-1H-pyrazol-3-yl]-2,3-dichlorophenoxymethyl}furan-2-carboxylic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
1.2186550748991642

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
662.564

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.92824377520093

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1272010079727197

> <JCHEM_PKA_STRONGEST_BASIC>
11.362636862960388

> <JCHEM_POLAR_SURFACE_AREA>
188.79999999999998

> <JCHEM_REFRACTIVITY>
189.92229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methylpyrazol-3-yl]-2,3-dichlorophenoxymethyl}furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02581

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[2,3-Dichloro-4-(5-{1-[2-(2-Guanidino-4-Methyl-Pentanoylamino)-Acetyl]-Piperidin-4-Yl}-1-Methyl-1h-Pyrazol-3-Yl)-Phenoxymethyl]-Furan-2-Carboxylic Acid

$$$$


definition_checksum: fbc33a8d435166e2db60e3571fabffbc
format: sdf
definition:
  Mrv0541 02231216182D          

 24 23  0  0  1  0            999 V2000
    9.0330   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -7.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976   -8.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6298   -7.2404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8503   -7.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -7.2404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2912   -8.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -8.3206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -6.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -7.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0816   -7.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -5.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -5.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02582

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11-/m0/s1

> <INCHI_KEY>
InChIKey=BGZJEMYSINIAHS-QXEWZRGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.10875077636841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
361.130756173

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(1R)-1-{[(1S)-1-carboxy-2-methylprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-3.2452745560356173

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
361.414

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.798568085667956

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.938182575041136

> <JCHEM_PKA_STRONGEST_BASIC>
9.152446966639271

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
86.90589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-{[(1R)-1-{[(1S)-1-carboxy-2-methylprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02582

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-(L-a-Aminoadipoyl)-L-Cysteinyl-D-Isodehydrovaline

$$$$


name: PRD
definition_checksum: d50d7ce362d6a1f26940f8fc8df0a3dc
format: sdf
definition:
PRD
  Mrv0541 02231216182D          

 25 27  0  0  0  0            999 V2000
    2.2292    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    1.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -0.7946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    0.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    1.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 13  2  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  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02583

> <SMILES>
COC1=CC(CN(C)C2=CC3=C(N=C2)N=C(N)N=C3N)=C(OC)C=C1

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

> <INCHI_KEY>
InChIKey=HZTFNSCZLJLPEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40824830040183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
340.164773914

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N6O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.6649607543333327

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
340.3797

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083316078318056

> <JCHEM_PKA_STRONGEST_BASIC>
4.297188248285104

> <JCHEM_POLAR_SURFACE_AREA>
112.41000000000001

> <JCHEM_REFRACTIVITY>
99.8443

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02583

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine

$$$$


definition_checksum: 584d816369a69dad07578e9f8fe45c56
format: sdf
definition:
  Mrv0541 02231216182D          

 11 11  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02585

> <SMILES>
NC(=N)C1=CC=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)

> <INCHI_KEY>
InChIKey=WHMKAFNJMLEDSN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.94711170887108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
150.079312952

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)benzene-1-carboximidamide

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
0.12636452299999992

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
150.1778

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.96630099339901

> <JCHEM_PKA_STRONGEST_BASIC>
11.472034914505487

> <JCHEM_POLAR_SURFACE_AREA>
70.10000000000001

> <JCHEM_REFRACTIVITY>
54.546400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02585

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Hydroxymethyl)Benzamidine

$$$$


name: DPT
definition_checksum: 50a2e0c6706912a2c23e520512aa5a59
format: sdf
definition:
DPT
  Mrv0541 02231216182D          

 16 18  0  0  0  0            999 V2000
   -0.6095   -1.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   -1.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  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 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  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>
DB02586

> <SMILES>
CC1=CC=NC2=C3N=CC=C(C)C3=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3

> <INCHI_KEY>
InChIKey=JIVLDFFWTQYGSR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.49659167409162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
208.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dimethyl-1,10-phenanthroline

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.3153979053333336

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
208.2585

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.58522752858857

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
63.983

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dimethyl-1,10-phenanthroline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02586

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,7-Dimethyl-[1,10]Phenanthroline

$$$$


name: FOK
definition_checksum: 778407afa349dd171b4412864dbbde61
format: sdf
definition:
FOK
  Mrv0541 02231216182D          

 33 35  0  0  0  0            999 V2000
   -0.9188   -1.3028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5063   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    0.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    0.1261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5063    0.8406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9188    1.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    0.8406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7312    1.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    0.1261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5562    0.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -0.5884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0938   -1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -0.5884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7312   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -0.5884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6971   -0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    0.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063    2.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -1.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    0.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    1.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    1.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 30  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 32  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 33  1  1  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  6  0  0  0
 12 19  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 26  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 22  1  6  0  0  0
 20 21  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02587

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1

> <INCHI_KEY>
InChIKey=OHCQJHSOBUTRHG-KGGHGJDLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.32648909414235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
410.230453442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H34O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.3561156043333336

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
410.5012

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.74994012448052

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.565541294205875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791749004319144

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
104.46809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forskolin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02587

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Forskolin

$$$$


name: MOX
definition_checksum: 39b0ba4f2000ad10e7f44ed04b157a77
format: sdf
definition:
MOX
  Mrv0541 02231216182D          

 31 33  0  0  0  0            999 V2000
   -1.3177    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032    0.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0157   -0.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.2197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9052    1.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    1.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6196    3.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    2.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    0.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032   -1.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -1.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5402   -0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -1.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -3.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -4.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    0.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -0.5608    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  7  1  0  0  0  0
  3  4  1  1  0  0  0
  3  6  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  1  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 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
 19 23  1  6  0  0  0
 19 31  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02588

> <SMILES>
[H][C@@](C(O)=O)(C(=O)N[C@]1(OC)C(=O)N2C(C(O)=O)=C(C)CO[C@]12[H])C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O9/c1-8-7-29-17-18(28-2,16(27)20(17)12(8)15(25)26)19-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,17,21H,7H2,1-2H3,(H,19,22)(H,23,24)(H,25,26)/t11-,17+,18-/m0/s1

> <INCHI_KEY>
InChIKey=GYYVEEGHXUADBF-PDSMFRHLSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64557707367781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
406.101230184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N2O9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7R)-7-[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.3725692690000001

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
406.3435

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7685354084987286

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0182640507193765

> <JCHEM_PKA_STRONGEST_BASIC>
-4.018321822367393

> <JCHEM_POLAR_SURFACE_AREA>
162.69999999999996

> <JCHEM_REFRACTIVITY>
94.3747

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02588

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Moxalactam Derivative

$$$$


definition_checksum: dbcc1065b86f5032da2a5cf5528d8962
format: sdf
definition:
  Mrv0541 02231216192D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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>
DB02589

> <SMILES>
CC[Se]C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2Se/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)

> <INCHI_KEY>
InChIKey=FFKYNFXDBBLWGF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.33595329866392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
151.985270094

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8N2Se

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylselanyl)methanimidamide

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
0.3692000000000003

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MASS>
151.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.710778821753685

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
45.0985

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylselanylmethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02589

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Se-Ethyl-Isoselenourea

$$$$


definition_checksum: 7d5f5d5525a245403f6684e4d10e2611
format: sdf
definition:
  Mrv0541 02231216192D          

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

> <DATABASE_ID>
DB02590

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

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

> <INCHI_KEY>
InChIKey=KYPWIZMAJMNPMJ-FSIIMWSLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.495456158843078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
148.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-1.1953345703333336

> <ALOGPS_LOGS>
0.76

> <JCHEM_MASS>
148.1571

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86966577993596

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.433746026821177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1878166539528996

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
33.2826

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abequose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02590

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Abequose

$$$$


definition_checksum: dc11d6a99663d2c36982029ab22566e9
format: sdf
definition:
  Mrv0541 02231216192D          

 11 12  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   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
   -0.1435    0.8555    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    2.1904    0.0000 N   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
    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
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02591

> <SMILES>
Cc1cc2ncnc2cc1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3

> <INCHI_KEY>
InChIKey=SGGVARAEECDDEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.101524410037435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
145.076573298

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dimethyl-1,3-benzodiazole

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.5088813400000003

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MASS>
145.1812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.676966596303349

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
44.167899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dimethylbenzimidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02591

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-Dimethylbenzimidazole

$$$$


definition_checksum: 0312aa7363d8943dc2686dcef9b3699d
format: sdf
definition:
  Mrv0541 02231216192D          

 17 17  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 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 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  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
  4 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02592

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8-/m0/s1

> <INCHI_KEY>
InChIKey=BKLICLLAHMTUPK-TYQACLPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.748506295400066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
270.050453968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.3548494496666663

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MASS>
270.1737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.69111767123116

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7972234777190117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1992353015290753

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
53.72930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbaphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02592

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbaphosphonate

$$$$


name: 113
definition_checksum: 86bc4b1de945965c9b9c8da29bc7c7c6
format: sdf
definition:
113
  Mrv0541 02231216192D          

 25 27  0  0  0  0            999 V2000
    2.4567    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    1.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -0.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    0.7895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8301   -0.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.4480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1712   -0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    1.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -1.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   -1.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    1.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  1  0  0  0
 12 24  1  6  0  0  0
 13 14  1  0  0  0  0
 14 19  1  6  0  0  0
 14 25  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02593

> <SMILES>
[H][C@]1(C)CC2=C(C(=O)C3=C(O2)C=C(O)C(O)=C3C(O)=O)[C@]([H])(OC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O8/c1-5-3-7-10(15(21-2)22-5)13(18)9-8(23-7)4-6(16)12(17)11(9)14(19)20/h4-5,15-17H,3H2,1-2H3,(H,19,20)/t5-,15+/m0/s1

> <INCHI_KEY>
InChIKey=RSFJMLCZHPZXCW-AANKLQPISA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.56469937562887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
322.068867424

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-1H,3H,4H,10H-pyrano[4,3-b]chromene-9-carboxylic acid

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.5570157979999997

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
322.2669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.642570132481557

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.25362505183622

> <JCHEM_PKA_STRONGEST_BASIC>
-4.026033645818541

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
77.55590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S)-7,8-dihydroxy-1-methoxy-3-methyl-10-oxo-1H,3H,4H-pyrano[4,3-b]chromene-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02593

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-Dihydroxy-1-Methoxy-3-Methyl-10-Oxo-4,10-Dihydro-1h,3h-Pyrano[4,3-B]Chromene-9-Carboxylic Acid

$$$$


definition_checksum: d363717159529edabb1784a6dad62f56
format: sdf
definition:
  Mrv0541 02231216192D          

 16 17  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   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
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  1  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
    1.1270    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02594

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@@H](O)[C@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8-/m1/s1

> <INCHI_KEY>
InChIKey=CKTSBUTUHBMZGZ-GKROBHDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.54327929438663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
227.090605919

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.8968792213333328

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MASS>
227.2172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.78754922215456

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.89490158886062

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0012229381708236398

> <JCHEM_POLAR_SURFACE_AREA>
108.38000000000001

> <JCHEM_REFRACTIVITY>
53.0341

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxycytidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02594

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-Deoxycytidine

$$$$


definition_checksum: 406a2a394459762cb6e4f29dcbd9f85b
format: sdf
definition:
  Mrv0541 02231216192D          

 35 36  0  0  1  0            999 V2000
   -0.4755   -5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -4.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -4.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -3.9056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -3.9918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7809   -4.7455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2959   -5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -4.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9369   -5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -5.6716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -5.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -6.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -4.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -4.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9067   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917   -3.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -3.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -3.3244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5947   -2.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -2.4844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2222   -3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -2.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4453   -1.9415    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3617   -1.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6972   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -0.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -2.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -3.1745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -3.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  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
 10 13  2  0  0  0  0
  8 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
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 27 28  2  0  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  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  CHG  1  23   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02595

> <SMILES>
CC(=O)N[C@H]1[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1C[C@@H]([NH2+][C@H]1CO)C(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p+1/t8-,9+,10+,11-,12+,13+,14+,16-/m1/s1

> <INCHI_KEY>
InChIKey=RPNZWZDLNYCCIG-RWQOYFMZSA-O

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
49.97088759812304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
552.116919063

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C16H30N3O14S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5R)-3-{[(2R,3S,4S,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}-2-(hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]pyrrolidin-1-ium

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-7.695688527380654

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
552.551

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.0129468811275508

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8683051529829795

> <JCHEM_PKA_STRONGEST_BASIC>
8.564890540341707

> <JCHEM_POLAR_SURFACE_AREA>
271.92999999999995

> <JCHEM_REFRACTIVITY>
121.67119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bulgecin A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02595

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bulgecin A

$$$$


definition_checksum: 35ecac659e40c47c32d408e0d6e3be64
format: sdf
definition:
  Mrv0541 02231216192D          

 31 33  0  0  1  0            999 V2000
   -3.2056    4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    5.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    4.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    3.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.0550    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.6589    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0260    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02596

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

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

> <INCHI_KEY>
InChIKey=CAWZRIXWFRFUQB-WOIOKPISSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
39.432070813080664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
505.016480601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N5O12P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-7.092412599079207

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
505.2082

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.878808001891918

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.028791815924369

> <JCHEM_PKA_STRONGEST_BASIC>
4.994842617966274

> <JCHEM_POLAR_SURFACE_AREA>
269.9

> <JCHEM_REFRACTIVITY>
98.16799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02596

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha,Beta-Methyleneadenosine-5'-Triphosphate

$$$$


name: TI1
definition_checksum: f69f01064e5d195e2b6300045ce73f8c
format: sdf
definition:
TI1
  Mrv0541 02231216192D          

 29 29  0  0  0  0            999 V2000
   -1.8422    1.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    0.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0061   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -0.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    0.9107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.8161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1082    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -0.0356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5999   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -0.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -0.7257    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  8  1  0  0  0  0
  2 27  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 29  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02597

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=GOIYKVXXGCPHQU-BPUTZDHNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.189033078446954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
380.176978084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-phenyl-2-[(2S)-2-sulfanylheptanamido]propanamido]propanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.0115007123333326

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
380.502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.319279329140812

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8254248584967767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.434922828740578

> <JCHEM_POLAR_SURFACE_AREA>
95.50000000000001

> <JCHEM_REFRACTIVITY>
102.50760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-3-phenyl-2-[(2S)-2-sulfanylheptanamido]propanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala

$$$$


definition_checksum: 1bef3d52e8c25b862650714a59c10f44
format: sdf
definition:
  Mrv0541 02231216192D          

 22 22  0  0  1  0            999 V2000
   -1.3184    1.2375    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
   -2.5559    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    1.9520    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    4.8099    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02598

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=SXRYVFRVDCDPKH-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.26936191560975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
531.899208408

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14I2N2O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.3455020513333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
532.0696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.255319944322471

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5432882804621304

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4326788193083906

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
96.06949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02598

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Alpha-Acetyl-3,5-Diiodotyrosylglycine

$$$$


name: APQ
definition_checksum: 6c7e0b1bff7ba6c7496fcc975b372e08
format: sdf
definition:
APQ
  Mrv0541 02231216192D          

 18 19  0  0  0  0            999 V2000
   -1.8569    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -0.2896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -0.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -2.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    2.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02599

> <SMILES>
CCCSCC1=CC(N)=CC2=C1N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)

> <INCHI_KEY>
InChIKey=RSKNEWMEOVQZII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.691486024290104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
264.104481844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-8-[(propylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.314716904333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
264.347

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.396453826718039

> <JCHEM_PKA_STRONGEST_BASIC>
5.866465264306446

> <JCHEM_POLAR_SURFACE_AREA>
93.5

> <JCHEM_REFRACTIVITY>
77.7064

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02599

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-Diamino-8-Propylsulfanylmethyl-3h-Quinazoline-4-One

$$$$


definition_checksum: 199c0162e4c8a77c42810b5fd2446019
format: sdf
definition:
  Mrv0541 02231216192D          

 20 20  0  0  1  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  6  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  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02600

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12-,13+/m1/s1

> <INCHI_KEY>
InChIKey=NENPYTRHICXVCS-UPJWGTAASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.346845169357216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
284.173607266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H24N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.8378457203707845

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
284.3514

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.03424903822414

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.377217016739357

> <JCHEM_PKA_STRONGEST_BASIC>
9.334992882614992

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
74.68569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02600

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-N-Acetyl-3-(1-Ethylpropyl)-1-Cyclohexene-1-Carboxylic Acid

$$$$


definition_checksum: 6ad3a45cea36c4299f396855f91f5454
format: sdf
definition:
  Mrv0541 02231216192D          

 12 12  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02601

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=LJCWONGJFPCTTL-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.17882534183011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
167.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9NO3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-1.7768551612088122

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
167.162

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588308589045006

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7398199298342552

> <JCHEM_PKA_STRONGEST_BASIC>
8.745202161521709

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
42.342200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylglycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02601

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxyphenylglycine

$$$$


name: AL1
definition_checksum: 7c38d3a81cb6aabf640c2627330b0e29
format: sdf
definition:
AL1
  Mrv0541 02231216192D          

 23 25  0  0  0  0            999 V2000
   -2.7609   -0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.4012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -0.4012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -1.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.2662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.0113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    0.4238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    1.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    1.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    0.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02602

> <SMILES>
COC1=CC(=CC=C1)N1CCC2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)

> <INCHI_KEY>
InChIKey=ICIXQGGQPKFQRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24898066138762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
374.006483638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14N2O5S3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.2852690723333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
374.456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.177874435700636

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830237520152238

> <JCHEM_POLAR_SURFACE_AREA>
106.77

> <JCHEM_REFRACTIVITY>
85.14319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02602

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL7182

$$$$


name: 207
definition_checksum: 10f06a12841d125982a47f832730c92d
format: sdf
definition:
207
  Mrv0541 02231216192D          

 18 20  0  0  0  0            999 V2000
    1.3330   -1.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -1.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -2.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -2.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02603

> <SMILES>
NC1=NC(OCC2CCCCC2)=C2N=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)

> <INCHI_KEY>
InChIKey=VPUIDVRYMVIXGO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.292927172984868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
246.148061218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.3584326806666667

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
246.3082

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.229639169764033

> <JCHEM_PKA_STRONGEST_BASIC>
5.447092745491631

> <JCHEM_POLAR_SURFACE_AREA>
76.82000000000001

> <JCHEM_REFRACTIVITY>
70.3472

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(cyclohexylmethoxy)-1H-imidazo[4,5-c]pyridin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02603

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Amino-6-Cyclohex-3-Enylmethyloxypurine

$$$$


definition_checksum: 6b97dcb5c9d1fa01c4307ff4e31886be
format: sdf
definition:
  Mrv0541 02231216192D          

 15 15  0  0  1  0            999 V2000
    2.1434   -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  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    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  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02604

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
InChIKey=UQJFZAAGZAYVKZ-KAZBKCHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.161671122550565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
244.034803904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.1554671863333335

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MASS>
244.1364

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.24937329270619

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2235540105006693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2545215791337947

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
45.285599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02604

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: bf80c572cc93781b2b1406e31755f867
format: sdf
definition:
  Mrv0541 02231216192D          

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

> <DATABASE_ID>
DB02606

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1

> <INCHI_KEY>
InChIKey=BTANRVKWQNVYAZ-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.033383361617982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
74.073164942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-butan-2-ol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.7773283056666666

> <ALOGPS_LOGS>
0.42

> <JCHEM_MASS>
74.1216

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68625361490547

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6238326688403468

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
21.9527

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02606

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Butanol

$$$$


definition_checksum: b69d681d88b028b97d80e0105b31f387
format: sdf
definition:
  Mrv0541 02231216192D          

 26 28  0  0  1  0            999 V2000
   -3.2056    4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    5.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    4.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    3.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    4.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0260    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02607

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9+,12+/m0/s1

> <INCHI_KEY>
InChIKey=KJNLSEOJEFDELT-REFFQAGNSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.765631516099845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
389.073649025

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N5O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-5.741308402053393

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
389.2579

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.151982995740363

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6408953726526003

> <JCHEM_PKA_STRONGEST_BASIC>
4.988337406392592

> <JCHEM_POLAR_SURFACE_AREA>
203.14

> <JCHEM_REFRACTIVITY>
83.33740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02607

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine Phosphonoacetic Acid

$$$$


definition_checksum: 6517616fe69d448ca8b110c191f8d746
format: sdf
definition:
  Mrv0541 02231216192D          

 18 18  0  0  1  0            999 V2000
   -2.8579   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 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
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02608

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)/t10-,11-/m0/s1

> <INCHI_KEY>
InChIKey=PIVQDUYOEIAFDM-QWRGUYRKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.0664166599681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
254.090271568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.40282483966666605

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
254.2393

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618402854327684

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.445775942113183

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9769960421737164

> <JCHEM_POLAR_SURFACE_AREA>
115.38

> <JCHEM_REFRACTIVITY>
63.224900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02608

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetyl-P-Nitrophenylserinol

$$$$


definition_checksum: 36fdd0959a98c2fb714029281a1eab3f
format: sdf
definition:
  Mrv0541 02231216192D          

 13 12  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  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
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02609

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3-/m0/s1

> <INCHI_KEY>
InChIKey=FKHAKIJOKDGEII-HRFVKAFMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.887459762592822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
215.019488191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-3-hydroxy-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-3.876164191197906

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MASS>
215.0985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.0740868709070774

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.313786360081051

> <JCHEM_PKA_STRONGEST_BASIC>
8.926715134721942

> <JCHEM_POLAR_SURFACE_AREA>
150.31

> <JCHEM_REFRACTIVITY>
38.876400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-amino-3-hydroxy-4-(phosphonooxy)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02609

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxy-L-Threonine-5-Monophosphate

$$$$


name: FFB
definition_checksum: 05d1c557c660fbd0942f6fe94629b83b
format: sdf
definition:
FFB
  Mrv0541 02231216192D          

 25 26  0  0  0  0            999 V2000
    0.6521   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    0.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -2.2603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -2.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -1.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    3.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769    1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    1.4522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    3.1022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    3.9272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    3.1022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    1.4522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  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
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02610

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=C(F)C(F)=C(F)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)

> <INCHI_KEY>
InChIKey=LRKSHOLYETXPGY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.261333601354444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
380.025403879

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9F5N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(pentafluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.0915757446666663

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
380.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.197695922684058

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949465706767638

> <JCHEM_PKA_STRONGEST_BASIC>
-1.344583864429195

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.88560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(pentafluorophenyl)methyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02610

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide

$$$$


name: B1L
definition_checksum: d26ae3e3d2ca812613c181d9b09c8ed7
format: sdf
definition:
B1L
  Mrv0541 02231216192D          

 29 31  0  0  0  0            999 V2000
   -1.4414    3.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -0.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -1.0566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0164   -1.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2000   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -2.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    0.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    1.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -0.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -0.8470    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
  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  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  6  0  0  0
 12 13  1  0  0  0  0
 12 18  1  6  0  0  0
 12 29  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
 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
 21 26  2  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
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02611

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/m1/s1

> <INCHI_KEY>
InChIKey=FZJQHARRQUNVGZ-QZTJIDSGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59844940707389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
370.152871824

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-3-[(4-hydroxybenzene)amido]azepan-4-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.0258540394898685

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
370.3991

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.740063363778726

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.16676498564726

> <JCHEM_PKA_STRONGEST_BASIC>
9.66515872070089

> <JCHEM_POLAR_SURFACE_AREA>
107.89

> <JCHEM_REFRACTIVITY>
99.71499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-(4-hydroxybenzamido)azepan-4-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02611

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Balanol Analog 1

$$$$


name: DDQ
definition_checksum: 5e14e4e754ff6f95b7567ca6b7817dea
format: sdf
definition:
DDQ
  Mrv0541 02231216192D          

 14 13  0  0  0  0            999 V2000
   -2.8072    0.1838    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5218    0.5963    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2197   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02613

> <SMILES>
CCCCCCCCCC[N+](C)(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3

> <INCHI_KEY>
InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.825522214878767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
201.209264491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H27NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyldecanamine oxide

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
3.0571052869999997

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MASS>
201.3489

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.168884566746619

> <JCHEM_POLAR_SURFACE_AREA>
26.880000000000003

> <JCHEM_REFRACTIVITY>
63.51259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyldecanamine oxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02613

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Decylamine-N,N-Dimethyl-N-Oxide

$$$$


name: BJI
definition_checksum: dc272d35d1ebc4d4a47507eab2cd6ec3
format: sdf
definition:
BJI
  Mrv0541 02231216192D          

 19 19  0  0  0  0            999 V2000
   -0.3829    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.6972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0973   -1.1097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    3.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.1097    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -0.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  6  0  0  0
  2 19  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02614

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=OBZSRKUYUGJGIM-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.27218321049988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
251.096503029

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14BNO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R)-2-(dihydroxyboranyl)-2-acetamidoethyl]benzoic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.8841000000000006

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
251.044

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.321359362600852

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.044287577454803

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9729954707510166

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
59.67430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R)-2-(dihydroxyboranyl)-2-acetamidoethyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02614

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1(R)-1-Acetamido-2-(3-Carboxyphenyl)Ethyl Boronic Acid

$$$$


definition_checksum: 2f069889ffaed91fbb763711e87561e5
format: sdf
definition:
  Mrv0541 02231216202D          

 33 37  0  0  1  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 S   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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  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
 11  8  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02615

> <SMILES>
C[C@@H](COC1=CC=C(C=C1)[C@@H]1OC2=CC=C(O)C=C2S[C@H]1C1=CC=C(O)C=C1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27-/m0/s1

> <INCHI_KEY>
InChIKey=UZOOIPXOYYJULJ-OALGXETFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.15366509130655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
463.181729111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H29NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-(4-hydroxyphenyl)-2-{4-[(2S)-2-(pyrrolidin-1-yl)propoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.0346611001439925

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
463.588

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.151433262939525

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.55356517589466

> <JCHEM_PKA_STRONGEST_BASIC>
9.002147111987268

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
132.456

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compound 19

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02615

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Compound 19

$$$$


name: FR0
definition_checksum: 79473030e1942aa98a1e74d73944d9db
format: sdf
definition:
FR0
  Mrv0541 02231216202D          

 25 28  0  0  0  0            999 V2000
    2.2291    0.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    1.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    1.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3183    0.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.3075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -1.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -2.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -3.3582    0.0000 N   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
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02616

> <SMILES>
NC(N)=NC1=NC(=CS1)C1=CC=C(CNC2=NC3=C(N2)C=CC=C3)S1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)

> <INCHI_KEY>
InChIKey=CKJGKHXCUDWFDC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.87227423143955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
369.083034895

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N7S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(5-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}thiophen-2-yl)-1,3-thiazol-2-yl]guanidine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.0323900716666663

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
369.467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.396850909891917

> <JCHEM_PKA_STRONGEST_BASIC>
7.927218611209711

> <JCHEM_POLAR_SURFACE_AREA>
118

> <JCHEM_REFRACTIVITY>
101.44250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{5-[(1H-1,3-benzodiazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02616

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FR117016

$$$$


name: PFZ
definition_checksum: e45a27bb1c4fad4a4641389352415d96
format: sdf
definition:
PFZ
  Mrv0541 02231216202D          

 22 23  0  0  0  0            999 V2000
    0.7479    0.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5594    0.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -2.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -1.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    0.8032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    3.4950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  3 12  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  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
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 21  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02617

> <SMILES>
CCCCCC[C@](O)(CN1C=CN=C1)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/t17-/m0/s1

> <INCHI_KEY>
InChIKey=WJBNLGBHMWNHRZ-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.840958377362384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
340.11091875

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22Cl2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(2,4-dichlorophenyl)-1-(1H-imidazol-1-yl)octan-2-ol

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.962053110000001

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
341.275

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.42397030267384

> <JCHEM_PKA_STRONGEST_BASIC>
6.765138886632288

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
91.66039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2,4-dichlorophenyl)-1-(imidazol-1-yl)octan-2-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02617

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(N-Imidazolyl)-2-Hydroxy-2-(2,3-Dichlorophenyl)Octane

$$$$


definition_checksum: 8eea8b6014d2604c530d6028e5580235
format: sdf
definition:
  Mrv0541 02231216202D          

 12 11  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  CHG  2   3   1  10  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02618

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3

> <INCHI_KEY>
InChIKey=NNCRHRDBFDCWPA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.47426861768068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
195.092914105

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H17NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(ethyldimethylazaniumyl)propane-1-sulfonate

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-4.535108751805079

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
195.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8724181215895603

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
59.08030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(ethyldimethylaminio)propane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02618

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl Dimethyl Ammonio Propane Sulfonate

$$$$


definition_checksum: 1c65053cdf8f4702218e78489f205297
format: sdf
definition:
  Mrv0541 02231216202D          

 14 13  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02619

> <SMILES>
OCCCCCCCCCCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2

> <INCHI_KEY>
InChIKey=ASIDMJNTHJYVQJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.31744369095461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
264.108878069

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H25BrO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-bromododecan-1-ol

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
4.465279768

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MASS>
265.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.90610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromo-dodecanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02619

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bromo-Dodecanol

$$$$


definition_checksum: d36eba697cb5dca7525e7b64d996f7f9
format: sdf
definition:
  Mrv0541 02231216202D          

 31 32  0  0  0  0            999 V2000
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   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 N   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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02620

> <SMILES>
CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@@H](CC1)NC(=O)C1=NC=CN=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14-

> <INCHI_KEY>
InChIKey=OMSKFAYIWROESZ-HDJSIYSDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.9744120952365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
469.145360379

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27N5O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1r,4r)-4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-0.8282085059999996

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
469.578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.910626276065358

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7420931228283543

> <JCHEM_PKA_STRONGEST_BASIC>
0.16706305333454952

> <JCHEM_POLAR_SURFACE_AREA>
150.38

> <JCHEM_REFRACTIVITY>
118.94149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1r,4r)-4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02620

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sp7343-Sp7964

$$$$


name: LAR
definition_checksum: 2b6cf4d716e61b445e51f6ca0216cfa8
format: sdf
definition:
LAR
  Mrv0541 02231216202D          

 33 35  0  0  0  0            999 V2000
   -3.9651    1.7138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    0.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -0.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    1.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -2.0813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3339   -1.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -0.7272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2677    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    0.8906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2377    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    0.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2865    0.5643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2082    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
 24  6  1  6  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 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
 17 29  1  1  0  0  0
 17 30  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
 20 31  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  1  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 33  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02621

> <SMILES>
[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@@]2([H])C[C@@]([H])(CC[C@]([H])(C)\C=C/C=C\CC\C(C)=C/C(=O)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3-,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1

> <INCHI_KEY>
InChIKey=DDVBPZROPPMBLW-ZJBINBEQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.779946667268405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
421.192293797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1R,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
4.314082884666666

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
421.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.517759282592873

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.356813154876468

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366840692603634

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
115.9611

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1R,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02621

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Latrunculin A

$$$$


name: OBA
definition_checksum: b5f77cf68b59bb0c63aeb78629581e82
format: sdf
definition:
OBA
  Mrv0541 02231216202D          

 15 15  0  0  0  0            999 V2000
    0.7011    1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -0.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -2.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -2.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02622

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
InChIKey=QBYNNSFEMMNINN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.533475359560867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
209.032422339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxyformamido)benzoic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
1.4781332363333333

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
209.1556

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.577993485339882

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1060214799258046

> <JCHEM_PKA_STRONGEST_BASIC>
-6.883658189895979

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
49.97210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(carboxyformamido)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Oxalyl-Amino)-Benzoic Acid

$$$$


definition_checksum: 2bd799945688949adc326cd15c2e8635
format: sdf
definition:
  Mrv0541 02231216202D          

 28 30  0  0  1  0            999 V2000
   -2.7900    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    2.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9646    3.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    2.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    1.3295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9288    1.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426    0.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1281   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -0.0750    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1117   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703   -0.0750    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.4442    0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7678   -0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.6150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9688    0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    4.3669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 18 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  1  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02623

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=ZGPDMUBRWRJAQQ-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
35.64182383829002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
442.040313786

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N6O10P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-3.6900893390051035

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MASS>
442.2158

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.129348325843538

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4222107976390097

> <JCHEM_PKA_STRONGEST_BASIC>
1.5932594932771242

> <JCHEM_POLAR_SURFACE_AREA>
254.06999999999996

> <JCHEM_REFRACTIVITY>
87.90229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02623

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aminophosphonic Acid-Guanylate Ester

$$$$


definition_checksum: 09f018d2743acd6dc72a61b2d9f152e0
format: sdf
definition:
  Mrv0541 02231216202D          

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

> <DATABASE_ID>
DB02624

> <SMILES>
N[C@@H]1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1

> <INCHI_KEY>
InChIKey=QJPWUUJVYOJNMH-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.46512824169444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
101.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-aminooxolan-2-one

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-0.9011904176666667

> <ALOGPS_LOGS>
0.84

> <JCHEM_MASS>
101.1039

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.329657478497863

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
23.4142

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homoserine lactone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Homoserine Lactone

$$$$


definition_checksum: 09bb055494ded9177789436f8efb1a18
format: sdf
definition:
  Mrv0541 02231216202D          

 13 12  0  0  1  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02625

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c1-2-3-4-7(8(11)12)5-9(13)6-10/h6-7,13H,2-5H2,1H3,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=NOSUUIPGNMAALM-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.166827865207807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
189.100107973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(N-hydroxyformamido)methyl]hexanoic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.7331956203333332

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MASS>
189.209

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486439421935586

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.395105189855505

> <JCHEM_PKA_STRONGEST_BASIC>
-5.69252275118565

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
45.7982

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(N-hydroxyformamido)methyl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02625

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2r)-2-{[Formyl(Hydroxy)Amino]Methyl}Hexanoic Acid

$$$$


name: 5289135
definition_checksum: 1ed0acfc20467e786a731eefad99dea2
format: sdf
definition:
5289135
  Mrv0541 02231216202D          

 56 56  0  0  1  0            999 V2000
    7.7320    2.9927    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    7.0645    3.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3995    2.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3995    2.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3995    3.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645    2.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645    2.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    2.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -0.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    1.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    4.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445    1.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445    1.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2113    2.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    1.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    0.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -0.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -2.1771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445    4.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5925    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972    1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6295    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990    1.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6355    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452    0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    3.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    3.0425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2861    0.9235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4149    0.8473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6268    2.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -1.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -1.9552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0604   -2.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -3.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -4.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -4.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 41  2  0  0  0  0
  9 42  2  0  0  0  0
 10 43  2  0  0  0  0
 11 44  2  0  0  0  0
 12 47  2  0  0  0  0
 13 48  2  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 15 27  1  0  0  0  0
 16 25  1  0  0  0  0
 16 28  1  0  0  0  0
 17 38  1  0  0  0  0
 17 42  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 39  1  0  0  0  0
 19 44  1  0  0  0  0
 20 43  1  0  0  0  0
 20 46  1  0  0  0  0
 21 45  1  0  0  0  0
 21 48  1  0  0  0  0
 22 47  1  0  0  0  0
 22 49  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 38 35  1  6  0  0  0
 39 36  1  6  0  0  0
 40 37  1  1  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  2  0  0  0  0
 54 56  2  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02626

> <SMILES>
[Fe].CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H51N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28,53-55H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/t25-,26-,27-,28+;/m0./s1

> <INCHI_KEY>
InChIKey=SJKVBDKBQHKHPK-OVSNALSBSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
79.60529122370758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
833.300660274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H51FeN9O12

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(2S,5S,11R,17S)-11-benzyl-5,17-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron

> <JCHEM_LOGP>
-4.982729534000001

> <JCHEM_MASS>
833.667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.408813744427942

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.933089988443525

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6804217092380656

> <JCHEM_POLAR_SURFACE_AREA>
296.21999999999986

> <JCHEM_REFRACTIVITY>
191.17440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(2S,5S,11R,17S)-11-benzyl-5,17-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02626

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylferricrocin-Iron

$$$$


name: BDB
definition_checksum: 2699cf60ba71443e5ecadf3a13d7cd1b
format: sdf
definition:
BDB
  Mrv0541 02231216202D          

 18 19  0  0  0  0            999 V2000
    0.0137    2.8924    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    3.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    3.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -2.8826    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  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
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02627

> <SMILES>
OB(O)C1=CC=C(C=C1)C1=CC=C(C=C1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12B2O4/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8,15-18H

> <INCHI_KEY>
InChIKey=SLHKDOGTVUCXKX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.857901844797304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
242.092169804

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12B2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[4-(dihydroxyboranyl)phenyl]phenyl}boronic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.9173999999999998

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MASS>
241.843

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.052741059042756

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.441313103509664

> <JCHEM_PKA_STRONGEST_BASIC>
-5.404228608318022

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
60.2852

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(dihydroxyboranyl)phenyl]phenylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02627

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4,4'-Biphenyldiboronic Acid

$$$$


name: 998
definition_checksum: eb949be767d0984ebcf56ff0b158b83d
format: sdf
definition:
998
  Mrv0541 02231216202D          

 36 38  0  0  0  0            999 V2000
    0.6950   -2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -2.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4400   -3.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -1.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -3.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -0.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3979   -1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    1.1851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2626   -0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    1.1851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    1.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646    2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    1.8996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0876    2.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    2.6140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -1.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -0.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    0.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2 33  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 13 10  1  1  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 20 35  1  6  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 28 36  1  1  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02628

> <SMILES>
[H][C@@](C)(NC)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]1([H])CCCC2=C1C=CC=C2)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1

> <INCHI_KEY>
InChIKey=JUJIMRZGUBTJRV-NASSWSRMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.189361347857215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
442.294391102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H38N4O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.4489922089999996

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
442.5942

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.056196598104084

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.537361123988049

> <JCHEM_PKA_STRONGEST_BASIC>
8.602683275373312

> <JCHEM_POLAR_SURFACE_AREA>
90.54

> <JCHEM_REFRACTIVITY>
124.46279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02628

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide

$$$$


definition_checksum: 7f7d735aa526e457512aee09a620a378
format: sdf
definition:
  Mrv0541 02231216202D          

 50 55  0  0  1  0            999 V2000
    5.1909   -5.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -5.3358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7246   -5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -5.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -5.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -3.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -4.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -4.5323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7839   -3.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641   -4.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -3.4409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8641   -2.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -1.2582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -3.5968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2143   -4.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844   -2.9732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2143   -2.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945   -3.1291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5646   -3.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -4.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447   -4.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747   -6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -5.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945   -5.3118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5646   -1.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447   -2.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848   -2.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9977   -1.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2377   -0.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1464   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6441   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3232   -2.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5045   -2.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0068   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  2 10  1  0  0  0  0
 10 11  1  1  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  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02629

> <SMILES>
O[C@H]([C@@H](O)[C@H](OCC1=CC=CC=C1F)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)[C@H](OCC1=CC=CC=C1F)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,33-,34-,35+,36+/m1/s1

> <INCHI_KEY>
InChIKey=LYHLPPXMBKMSSZ-PJSYSMRHSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
70.24178688741092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
688.259622612

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H38F2N2O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-N,N'-bis[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.1521877493333332

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
688.7137

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.603476590734292

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.053689239598313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0745269468515346

> <JCHEM_POLAR_SURFACE_AREA>
157.58

> <JCHEM_REFRACTIVITY>
177.84640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea403

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02629

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea403

$$$$


definition_checksum: 0210992afdf62b1af6c8091094c71d35
format: sdf
definition:
  Mrv0541 02231216202D          

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

> <DATABASE_ID>
DB02630

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+/m1/s1

> <INCHI_KEY>
InChIKey=VJDOAZKNBQCAGE-WISUUJSJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.124442040055577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
232.034803904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-3.2232499379999995

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
232.1257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517789357699702

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919789137158341

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974203813611499

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
43.314

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02630

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Xylitol 5-Phosphate

$$$$


definition_checksum: 4920cc7defd58111be0b30ba9712043e
format: sdf
definition:
  Mrv0541 02231216202D          

 16 17  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 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
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02631

> <SMILES>
ClC1=C(CN2CCCC2=N)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)

> <INCHI_KEY>
InChIKey=QQHMKNYGKVVGCZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.082878204693273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
242.057053323

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11ClN4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.9836705773283312

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
242.662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.725255263175931

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.845849993889812

> <JCHEM_PKA_STRONGEST_BASIC>
11.552614336081037

> <JCHEM_POLAR_SURFACE_AREA>
85.28999999999999

> <JCHEM_REFRACTIVITY>
69.88669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,3-dihydropyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02631

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Chloro-6-[(2-Iminopyrrolidin-1-Yl)Methyl]Pyrimidine-2,4(1h,3h)-Dione

$$$$


definition_checksum: 8a1c5da171526231d6f430fa145e22e9
format: sdf
definition:
  Mrv0541 02231216202D          

 21 22  0  0  1  0            999 V2000
    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
    2.1434   -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
    2.8579   -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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  5  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
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    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  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  1  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02632

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m0/s1

> <INCHI_KEY>
InChIKey=IFBHRQDFSNCLOZ-SVNGYHJRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.408143155067307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
301.079766461

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.6584034096666662

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MASS>
301.2494

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196091447372279

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20014175790737

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686564

> <JCHEM_POLAR_SURFACE_AREA>
145.2

> <JCHEM_REFRACTIVITY>
67.508

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02632

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-O-[P-Nitrophenyl]-Beta-D-Galactopyranose

$$$$


definition_checksum: ed45a07d3cc48743758ae0b96615b68a
format: sdf
definition:
  Mrv0541 02231216202D          

 51 56  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 S   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
    6.0177    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
 17 29  2  0  0  0  0
 12 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  2  0  0  0  0
  7 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
  5 36  1  0  0  0  0
 36 37  2  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02633

> <SMILES>
NC1=C(C=C(NC2=CC=C(NC3=NC(Cl)=NC(NC4=CC=CC=C4S(O)(=O)=O)=N3)C(=C2)S(O)(=O)=O)C2=C1C(=O)C1=CC=CC=C1C2=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)

> <INCHI_KEY>
InChIKey=YKCWQPZFAFZLBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.0387843480125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
773.007144294

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H20ClN7O11S3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-amino-4-{[4-({4-chloro-6-[(2-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-3-sulfophenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-1.0714850821049846

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
774.157

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-3.3149147885459653

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.576431747612701

> <JCHEM_PKA_STRONGEST_BASIC>
0.7754842145191471

> <JCHEM_POLAR_SURFACE_AREA>
298.0299999999999

> <JCHEM_REFRACTIVITY>
185.03170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cibacron blue

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cibacron Blue

$$$$


definition_checksum: 89c2adfa3426036a436912324603003d
format: sdf
definition:
  Mrv0541 02231216202D          

 24 24  0  0  1  0            999 V2000
   -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 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02635

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m1/s1

> <INCHI_KEY>
InChIKey=GZZDWFDWHXPWJK-PELKAZGASA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.719071991614456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
362.124287612

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23N2O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-2.766592773694749

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
362.3154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9896239016658384

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1889314661856067

> <JCHEM_PKA_STRONGEST_BASIC>
10.247350405541049

> <JCHEM_POLAR_SURFACE_AREA>
149.20999999999998

> <JCHEM_REFRACTIVITY>
85.58539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[O-Phosphono-Pyridoxyl]-Isoleucine

$$$$


name: 9AR
definition_checksum: 2e533cade14f43b7982c01c237be17d5
format: sdf
definition:
9AR
  Mrv0541 02231216202D          

 26 29  0  0  0  0            999 V2000
    1.2550   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500   -0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -0.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    1.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -2.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -2.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    1.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -2.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.7021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.9645    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
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 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 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2  25  -1  26   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02636

> <SMILES>
COC1=C(O)C=CC2=C1C=C(C1=C2C2=C(OCO2)C=C1C(O)=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)

> <INCHI_KEY>
InChIKey=UCLGCTLOEZZSLA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.240571558757054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
357.048466333

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H11NO8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.711763307000001

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
357.2711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.734056892277941

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3241536635251046

> <JCHEM_PKA_STRONGEST_BASIC>
-4.537806430486822

> <JCHEM_POLAR_SURFACE_AREA>
131.04000000000002

> <JCHEM_REFRACTIVITY>
87.75029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02636

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Hydroxy-8-Methoxy-6-Nitro-Phenanthrol[3,4-D][1,3]Dioxole-5-Carboxylic Acid

$$$$


definition_checksum: b39accde162cb4cb3828f3dc67eaf728
format: sdf
definition:
  Mrv0541 02231216202D          

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

> <DATABASE_ID>
DB02637

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1

> <INCHI_KEY>
InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
9.675193436350721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
130.998048206

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C4H3O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboxy-3-oxopropanoate

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.0418976006666667

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MASS>
131.0636

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5760343878793956

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4098313234932576

> <JCHEM_PKA_STRONGEST_BASIC>
-9.874004724451435

> <JCHEM_POLAR_SURFACE_AREA>
94.5

> <JCHEM_REFRACTIVITY>
35.1709

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxaloacetate ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxaloacetate Ion

$$$$


definition_checksum: 0effba9c05503929d77baa62695e5ebf
format: sdf
definition:
  Mrv0541 02231216212D          

 24 26  0  0  1  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
    0.7145   -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 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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  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   -0.4125    0.0000 C   0  0  2  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
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  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
    5.0013   -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
    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 24  1  0  0  0  0
  7 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02639

> <SMILES>
CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
InChIKey=YUDPTGPSBJVHCN-YMILTQATSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78501745887458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
338.100167552

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.48887919466666657

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
338.3093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090791017134

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140013446118

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
79.95590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02639

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methylumbelliferyl-Alpha-D-Glucose

$$$$


definition_checksum: 9fb335922cb19485ad60efe2230bddd1
format: sdf
definition:
  Mrv0541 02231216212D          

 33 34  0  0  1  0            999 V2000
    1.6725    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    1.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7117    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4870    1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    0.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6302   -0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857   -0.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.2267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9590    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -0.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.4877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4640   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    2.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0572    4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779    6.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    6.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666    7.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    8.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    9.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368    9.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   10.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  3 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 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  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02640

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O7/c1-18(2)14-15-20-26(4,33-20)24-23(31-5)19(16-17-25(24,3)30)32-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-14,19-20,23-24,30H,15-17H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t19-,20+,23+,24?,25-,26-/m0/s1

> <INCHI_KEY>
InChIKey=XXVWUXWNPOXVQB-GJNCDYHDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.18482347808448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
460.246103506

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H36O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-10-{[(1S,2S,4S)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.9338613986666653

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
460.5598

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.604013649197547

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.884221257314141

> <JCHEM_PKA_STRONGEST_BASIC>
-2.972004429877205

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
130.34120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-10-{[(1S,2S,4S)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02640

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fumagillin

> <BRANDS>
Flisint; Fugillin; Furnidil

$$$$


definition_checksum: 85b78aa7d8010b17039aaaaf34103a2f
format: sdf
definition:
  Mrv0541 02231216212D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02641

> <SMILES>
CCCCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H2,8,9)

> <INCHI_KEY>
InChIKey=AEDIXYWIVPYNBI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.702685221045186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
129.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.4485221790000002

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
129.2001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.118226837501755

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5790838562406789

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
37.4968

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02641

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptanamide

$$$$


name: FOS
definition_checksum: 030bdbc5f5043d37d60560be2d94d498
format: sdf
definition:
FOS
  Mrv0541 02231216212D          

 16 16  0  0  0  0            999 V2000
   -1.5125    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    0.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.0589    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -0.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02642

> <SMILES>
OP(O)(=O)CNC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO5P/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=WUNKRZNFNIYEPN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.232782478542696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
245.045309011

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12NO5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({[(benzyloxy)carbonyl]amino}methyl)phosphonic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.48346859366666656

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
245.169

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.076492332345094

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5534099539132171

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
56.1755

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(benzyloxy)carbonyl]amino}methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02642

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate

$$$$


name: C15
definition_checksum: 776cc3ef61f9c74477e4405890d0357d
format: sdf
definition:
C15
  Mrv0541 02231216212D          

 22 21  0  0  0  0            999 V2000
    4.6732    0.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -6.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -5.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730   -4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -0.2749    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0794   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -4.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -1.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    1.7462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    2.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    1.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    1.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02643

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1

> <INCHI_KEY>
InChIKey=IZWSFJTYBVKZNK-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88533526832575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
336.257239777

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C17H38NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyldimethyl(3-sulfopropyl)azanium

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.011468371805078592

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MASS>
336.554

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8002655638916858

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
106.13499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyldimethyl(3-sulfopropyl)azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate

$$$$


definition_checksum: 1436d33fa32b0e99172b9f9a9682fea1
format: sdf
definition:
  Mrv0541 02231216212D          

 15 14  0  0  1  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 N   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
    6.3789    2.0329    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02644

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1

> <INCHI_KEY>
InChIKey=AOMXURITGZJPKB-ZETCQYMHSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.80976639715327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
217.166450936

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H21N4O2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-1.9906129766793805

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MASS>
217.2886

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2866120109193444

> <JCHEM_PKA_STRONGEST_BASIC>
12.726972617847926

> <JCHEM_POLAR_SURFACE_AREA>
112.97

> <JCHEM_REFRACTIVITY>
68.7703

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ω-propyl-L-arginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Omega-Propyl-L-Arginine

$$$$


definition_checksum: fd3e8d1ab3b5ed4b91e5b61b3f203368
format: sdf
definition:
  Mrv0541 02231216212D          

 17 18  0  0  1  0            999 V2000
   -4.2868    9.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    7.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.7276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.3151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    5.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.7276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.5526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    7.9651    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
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
  5 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
  3 16  1  0  0  0  0
 16 17  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02645

> <SMILES>
OC[C@@H]1O[C@H](OCC[C@@H]2CO2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10+/m1/s1

> <INCHI_KEY>
InChIKey=RZSIARIQGABJJE-NESWFBESSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.646594045226596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
250.10525293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18O7

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.3881863570000004

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
250.2457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.2002560049871

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21098566033071

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083410590113

> <JCHEM_POLAR_SURFACE_AREA>
111.91000000000001

> <JCHEM_REFRACTIVITY>
54.2847

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-{2-[(2R)-oxiran-2-yl]ethoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02645

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Epoxybutyl-Alpha-D-Glucopyranoside

$$$$


definition_checksum: 504c217ef6694e06c126abb3f6f5319a
format: sdf
definition:
  Mrv0541 02231216212D          

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

> <DATABASE_ID>
DB02646

> <SMILES>
CCN=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO/c1-2-3-4/h2H2,1H3

> <INCHI_KEY>
InChIKey=IFYCAQIXDKZDTB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.824654282202701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
59.037113787

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H5NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrosoethane

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.31591380366666655

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MASS>
59.0672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.83898205854095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6398242447573246

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
14.588199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosoethane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02646

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nitrosoethane

$$$$


name: N5B
definition_checksum: 8259104f829dfc4d165fc913a529f726
format: sdf
definition:
N5B
  Mrv0541 02231216212D          

 17 19  0  0  0  0            999 V2000
    1.1651   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -0.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    0.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -0.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582    1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    1.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    2.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02647

> <SMILES>
O=C(NC1=CC(=NN1)C1CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)

> <INCHI_KEY>
InChIKey=LUCORKWTQSQFFU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.78914380959543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
227.105862053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-cyclopropyl-1H-pyrazol-5-yl)benzamide

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.3697720139999996

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
227.2618

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.326224262422489

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.645946125472488

> <JCHEM_PKA_STRONGEST_BASIC>
2.553392639786124

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
66.52290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-cyclopropyl-2H-pyrazol-3-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02647

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide

$$$$


definition_checksum: ad9f08c3be7fd1e3c02173e804cea64d
format: sdf
definition:
  Mrv0541 02231216212D          

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

> <DATABASE_ID>
DB02648

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1

> <INCHI_KEY>
InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.196951735077818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
162.113018383

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H16NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-carboxy-2-hydroxypropyl]trimethylazanium

> <ALOGPS_LOGP>
-2.75

> <JCHEM_LOGP>
-4.887506048138412

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
162.2068

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.524970024955305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196175564563187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.569523257122939

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
52.6482

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carnitine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02648

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3-Carboxy-2-(R)-Hydroxy-Propyl)-Trimethyl-Ammonium

$$$$


definition_checksum: 1a3e4914cf1e017ea12abf07f61933e8
format: sdf
definition:
  Mrv0541 02231216212D          

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

> <DATABASE_ID>
DB02649

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)

> <INCHI_KEY>
InChIKey=CGJMROBVSBIBKP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.55953124808046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
103.026943031

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-carbamoylacetic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-1.138059882

> <ALOGPS_LOGS>
0.35

> <JCHEM_MASS>
103.0767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.879408492428034

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6563995370059663

> <JCHEM_PKA_STRONGEST_BASIC>
-5.8513205269605

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
20.81

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malonamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02649

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-3-Oxopropanoic Acid

$$$$


definition_checksum: 461634982a818a07574365572f1e1d32
format: sdf
definition:
  Mrv0541 02231216212D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02650

> <SMILES>
ClC(Cl)(Cl)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H

> <INCHI_KEY>
InChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.425554991358307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
145.909297775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2HCl3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trichloroacetaldehyde

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.3704264586666668

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MASS>
147.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.046479041249698

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
27.2329

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tri-chloro-acetaldehyde

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02650

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tri-Chloro-Acetaldehyde

$$$$


definition_checksum: 6ffb224d53dbcd3869aae954f701f790
format: sdf
definition:
  Mrv0541 02231216212D          

 46 50  0  0  0  0            999 V2000
   -3.6734   -3.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609   -2.3412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -2.0392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -1.2142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    3.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    2.8262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    4.0524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    3.9913    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    4.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    3.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650    4.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -0.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    3.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    3.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    4.5311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    3.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    3.7061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -0.9123    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  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 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
 31 36  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 37 44  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  2  0  0  0  0
  8 46  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02651

> <SMILES>
OP(O)(=O)C(F)(F)C1=CC=C(CC(CC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)(N2N=NC3=C2C=CC=C3)C2=CC=C(F)C(F)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)

> <INCHI_KEY>
InChIKey=BTAGTGWPDROBMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.53308322577493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
685.096627737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H23F6N3O6P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
5.118176004022067

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
685.4474

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.9491837050435046

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.006888339119065279

> <JCHEM_PKA_STRONGEST_BASIC>
0.47118973891463944

> <JCHEM_POLAR_SURFACE_AREA>
145.76999999999998

> <JCHEM_REFRACTIVITY>
166.05829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[2-(1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02651

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid)

$$$$


name: LHY
definition_checksum: 976e19cd7755b5595d0ac452443e697c
format: sdf
definition:
LHY
  Mrv0541 02231216212D          

 17 17  0  0  0  0            999 V2000
    1.1061   -0.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -0.2802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3916    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    0.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    0.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    0.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -0.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02652

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=IOFPEOPOAMOMBE-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.421305498043722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
224.079706882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(hydroxycarbamoyl)amino]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.559734395

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
224.2133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.094803813712314

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.798396888665321

> <JCHEM_PKA_STRONGEST_BASIC>
-4.93901609392396

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
55.001400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(hydroxycarbamoyl)amino]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02652

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-[(N-Hydroxyamino)Carbonyl]Phenylalanine

$$$$


definition_checksum: 100de71d086d1f77012e5473490a8b03
format: sdf
definition:
  Mrv0541 02231216212D          

 70 83  0  0  0  0            999 V2000
   -1.7564   -1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2997    9.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2857    6.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4409   -0.2815    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.0540    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -2.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.9489    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.3287    2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    1.7739    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.8980    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    3.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    3.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.9135    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
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
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 29 37  1  0  0  0  0
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 39 41  2  0  0  0  0
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 43 44  4  0  0  0  0
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  8 45  4  0  0  0  0
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  5 46  1  0  0  0  0
 47 46  1  1  0  0  0
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 49 50  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 46  1  1  0  0  0
 53 58  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 46  1  1  0  0  0
 61 62  1  0  0  0  0
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 70 46  1  1  0  0  0
 65 70  1  0  0  0  0
M  CHG  1  46   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02653

> <SMILES>
Cc1ccn2c(c1)-c1cc(CC3=C(F)C(F)=C(C(F)=C3F)C3=C(F)C(F)=C(N[C@H]4[C@H]5C[C@@H]6C[C@@H](C[C@H]4C6)C5)C(F)=C3F)ccn1[Ru++]2123N4C=CC=CC4=C4C=CC=CN14.C1=CN2C(C=C1)=C1C=CC=CN31

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
94.58125301005546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
1043.249569554

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C54H43F8N7Ru

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
12.585899999999999

> <JCHEM_MASS>
1043.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.418142272777569

> <JCHEM_PKA_STRONGEST_BASIC>
6.547309546063266

> <JCHEM_POLAR_SURFACE_AREA>
34.85000000000001

> <JCHEM_REFRACTIVITY>
265.1276

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02653

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Delta-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C2-Adamantane Ruthenium (Ii)

$$$$


definition_checksum: fbc75a05f4592d2fec04af4a183e77f5
format: sdf
definition:
  Mrv0541 02231216212D          

 54 59  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7322   -0.7145    0.0000 O   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
    8.5737    0.0000    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    8.1612    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862   -0.7145    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8033    1.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103    1.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0228    0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8433    0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707    0.0769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6423   -0.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9458    2.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7528    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8390    3.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0854    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333    2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7264    3.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4714    3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0235    4.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8304    4.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825    4.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  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
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  6  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  1  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 36 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 41 45  1  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
 49 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02654

> <SMILES>
CC1=CC2=C(N=C3C(=O)NC(=O)N=C3N2C[C@@H](O)[C@@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13-,14+,19-,20+,21-,26-/m1/s1

> <INCHI_KEY>
InChIKey=BJSUUWFQAMLNKU-OTUUNQSTSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
71.76825618124309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
801.152049077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H33N9O16P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-5.600852384533414

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
801.5491

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.6710229515388977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574695974702102

> <JCHEM_PKA_STRONGEST_BASIC>
4.99208820120027

> <JCHEM_POLAR_SURFACE_AREA>
376.6499999999999

> <JCHEM_REFRACTIVITY>
179.41170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02654

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxy-Flavin-Adenine Dinucleotide

$$$$


definition_checksum: 36b874ed6ccc9673dddc784883a11715
format: sdf
definition:
  Mrv0541 02231216212D          

  9  8  0  0  1  0            999 V2000
    1.9520    0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02655

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.347850300470835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
133.037507717

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H7NO4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.52

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
0.03

> <JCHEM_MASS>
133.1027

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.113750094894903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7025435921010494

> <JCHEM_PKA_STRONGEST_BASIC>
9.614153755159162

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
26.532700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Aspartic Acid

$$$$


name: LY2
definition_checksum: ea4fc214878c38c6d29ba1f228f476d8
format: sdf
definition:
LY2
  Mrv0541 02231216212D          

 23 26  0  0  0  0            999 V2000
   -1.2242   -0.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    2.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -2.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02656

> <SMILES>
O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2

> <INCHI_KEY>
InChIKey=CZQHHVNHHHRRDU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75029925848623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
307.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.4126344570000002

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
307.3432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.946079782442116

> <JCHEM_PKA_STRONGEST_BASIC>
3.471038022470299

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
98.50410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(morpholin-4-yl)-8-phenylchromen-4-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02656

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-Morpholinyl)-8-Phenyl-4h-1-Benzopyran-4-One

$$$$


definition_checksum: 8ebcea7fbd1a6f0702a36436740d6559
format: sdf
definition:
  Mrv0541 02231216212D          

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

> <DATABASE_ID>
DB02657

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=XHMJOUIAFHJHBW-VFUOTHLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.534296036691295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
259.045702941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14NO8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-4.175672293724102

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MASS>
259.151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.244475918446593

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2231700437457214

> <JCHEM_PKA_STRONGEST_BASIC>
8.234242859039174

> <JCHEM_POLAR_SURFACE_AREA>
162.7

> <JCHEM_REFRACTIVITY>
48.4538

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02657

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glucosamine 6-Phosphate

$$$$


name: NFG
definition_checksum: cbe60b618c302d00469f81f6ab8db70e
format: sdf
definition:
NFG
  Mrv0541 02231216212D          

 29 30  0  0  0  0            999 V2000
   -0.8905    0.0564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8905    0.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -0.3561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5384    0.0564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -1.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5384   -1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -1.5936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8905   -2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -1.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3195   -1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -1.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    2.5314    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8905    3.3564    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6050    2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    2.5314    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9674    3.3564    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6818    2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    0.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237    0.1926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -1.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -1.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 26  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 27  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 28  1  1  0  0  0
  9 10  1  1  0  0  0
  9 12  1  0  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  4  15   1  16  -1  20   1  21  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02658

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)[C@]([H])(F)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=UFSBFVZQJZMIOU-LZQZFOIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.94258155681286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
348.060508229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13FN2O9

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.17267255366666606

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
348.238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.930951726260538

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.52670853741061

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811044771734636

> <JCHEM_POLAR_SURFACE_AREA>
170.79

> <JCHEM_REFRACTIVITY>
73.1406

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside

$$$$


name: CHD
definition_checksum: 21e26c8a9f69427faa53effea3f3b9d5
format: sdf
definition:
CHD
  Mrv0541 02231216212D          

 38 41  0  0  0  0            999 V2000
    2.3153   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.7162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2198    0.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759    1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.2017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5319    1.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    1.6872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1880    2.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    0.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9713    0.2805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7834    0.4257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6910   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -0.6406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4014   -1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -0.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3726    0.7660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0239    1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    0.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0128   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -0.6344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6729   -1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -1.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -0.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.2698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.7509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    2.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    1.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -1.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -0.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -0.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 30  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  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
  8 32  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 33  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  6  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 35  1  1  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 18  1  0  0  0  0
 17 36  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  1  0  0  0
 20 37  1  6  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 38  1  1  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02659

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.926131950911326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
408.28757439

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H40O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.482494456666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
408.5714

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475012423758966

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944265438213734

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
110.78929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02659

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cholic Acid

$$$$


name: FIL
definition_checksum: e78d2ff51c3afecbec35d9cf6329a5dc
format: sdf
definition:
FIL
  Mrv0541 02231216212D          

 21 22  0  0  0  0            999 V2000
   -4.3570    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426    1.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    0.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    1.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -1.1130    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  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
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02660

> <SMILES>
COC1=CC=C(C=C1OC1CCCC1)C(\C)=N\OC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+

> <INCHI_KEY>
InChIKey=STTRYQAGHGJXJJ-LICLKQGHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.218810986370944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
292.142307138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-{1-[3-(cyclopentyloxy)-4-methoxyphenyl]ethylidene}amino carbamate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.389079885

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
292.3303

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.286518254335906

> <JCHEM_PKA_STRONGEST_BASIC>
1.5031016091028775

> <JCHEM_POLAR_SURFACE_AREA>
83.14000000000001

> <JCHEM_REFRACTIVITY>
77.45030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
filaminast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Filaminast

$$$$


definition_checksum: b344d9982c1f9ff86ef49c4151d6e06b
format: sdf
definition:
  Mrv0541 02231216222D          

 30 33  0  0  1  0            999 V2000
   -0.1663    8.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    8.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    8.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    7.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    6.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    7.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    6.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    6.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    5.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    4.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2300    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3329    3.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    3.5181    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    2.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    3.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    4.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    4.6741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  6  0  0  0
 11 30  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02661

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)OP(O)(O)=O)[C@H]2O[V](=O)(=O)O[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O10P2.2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/q-2;;;+2/t4-,6+,7-,10+;;;/m0.../s1

> <INCHI_KEY>
InChIKey=WUULDHXBMSNFAO-YVAIFPRKSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
37.946845030279015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
507.947557604

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5O12P2V

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(3aR,4S,6R,6aS)-6-(6-amino-9H-purin-9-yl)-2,2-dioxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-4.988360813376369

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
508.1255

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6476157251673564

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7720159556149717

> <JCHEM_PKA_STRONGEST_BASIC>
4.994398611009039

> <JCHEM_POLAR_SURFACE_AREA>
244.73999999999995

> <JCHEM_REFRACTIVITY>
85.39839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3aR,4S,6R,6aS)-6-(6-aminopurin-9-yl)-2,2-dioxo-tetrahydrofuro[3,4-d]1,3-dioxa-2-vanadacyclopentan-4-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Diphosphate-2',3'-Vanadate

$$$$


name: 878
definition_checksum: ed02b6391a20894110c97d7ace490dec
format: sdf
definition:
878
  Mrv0541 02231216222D          

 16 16  0  0  0  0            999 V2000
    0.6456    1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979    0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    2.6598    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  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
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02662

> <SMILES>
OC(=O)C(=O)NC1=C(C=C(I)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=SHSWHSQPJKMCPN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.259399033168595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
334.929065727

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6INO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxyformamido)-5-iodobenzoic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
2.4070777146666664

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
335.0521

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.428388994575448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.470806499871161

> <JCHEM_PKA_STRONGEST_BASIC>
-6.922512588248663

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
63.334600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
novo nordisk a/S compound

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Novo Nordisk a/S Compound

$$$$


definition_checksum: c9b0d65c3ebcf52eb818cf10833ff7fc
format: sdf
definition:
  Mrv0541 02231216222D          

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

> <DATABASE_ID>
DB02663

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=IAJOBQBIJHVGMQ-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.03163792088234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
181.050394389

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12NO4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-3.78245838674245

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MASS>
181.1268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7331677269471717

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8575278318808435

> <JCHEM_PKA_STRONGEST_BASIC>
9.52908597803123

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
39.66100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02663

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-4-(Hydroxymethyl-Phosphinyl)Butanoic Acid

$$$$


definition_checksum: 42f18fa7db0ed8fefb1c7f6e8c45aecc
format: sdf
definition:
  Mrv0541 02231216222D          

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

> <DATABASE_ID>
DB02664

> <SMILES>
CCCCB(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3

> <INCHI_KEY>
InChIKey=QPKFVRWIISEVCW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.210552351528088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
102.085210062

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11BO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butylboronic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.1709000000000005

> <ALOGPS_LOGS>
0.09

> <JCHEM_MASS>
101.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
24.711499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butane boronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Butane Boronic Acid

$$$$


definition_checksum: 50acac4c5bdf4a559da4c7dd2ffa5dc1
format: sdf
definition:
  Mrv0541 02231216222D          

 10 11  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  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  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02665

> <SMILES>
[NH3+][C@@H]1C[C@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m0/s1

> <INCHI_KEY>
InChIKey=AELCINSCMGFISI-DTWKUNHWSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.830935221511183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
134.096974389

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H12N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-2-phenylcyclopropan-1-aminium

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
1.338882470333333

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
134.1983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.622454981560159

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
52.98940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-phenylcyclopropan-1-aminium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02665

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trans-2-Phenylcyclopropylamine

$$$$


definition_checksum: 44439a1ae4255c3ff7f52f69b6cba373
format: sdf
definition:
  Mrv0541 02231216222D          

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   -0.9836   -3.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -2.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8755   -2.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7359   -3.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4004   -4.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  1  0  0  0
 13 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02666

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

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

> <INCHI_KEY>
InChIKey=MAXSFYCTFIBEAR-MHHWUYOGSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
39.11100589214894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
459.089024317

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H22N3O13P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-3.6540424720000004

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
459.2998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4170557721118247

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2205103852690353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.795885195562658

> <JCHEM_POLAR_SURFACE_AREA>
246.85999999999996

> <JCHEM_REFRACTIVITY>
89.70379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02666

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: b03eee46489fbf78c5c1037debab4a61
format: sdf
definition:
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 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 38 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 56 62  1  0  0  0  0
 52 62  1  0  0  0  0
 62 63  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 68 53  1  1  0  0  0
 39 68  1  0  0  0  0
 44 68  1  0  0  0  0
 48 68  1  0  0  0  0
 49 69  1  0  0  0  0
 69 70  1  6  0  0  0
 69 71  1  1  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  2  0  0  0  0
 69 75  1  0  0  0  0
 47 75  1  0  0  0  0
 75 76  1  1  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  2  0  0  0  0
 45 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 81 84  1  0  0  0  0
 43 84  1  0  0  0  0
 84 85  1  1  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  2  0  0  0  0
 17 90  1  0  0  0  0
 12 90  1  0  0  0  0
 90 91  1  1  0  0  0
M  CHG  5  20  -1  39   1  44   1  48   1  53   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02667

> <SMILES>
COC1=CC=C2N(C=NC2=C1)[C@@H]1O[C@@H](CO)[C@H](O[P@@]([O-])(=O)O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)C3=[N+]4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co@@]457)[C@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C61H86N13O15P.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;/h11,15,21,23,28-29,33-36,40,51-52,56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H,68,82)(H,84,85);/q;+4/p-1/b41-23-,53-30-,54-31-;/t29-,33-,34-,35-,36+,40+,51-,52+,56-,58-,59-,60-,61+;/m1./s1

> <INCHI_KEY>
InChIKey=VWSQGEASMOQZCI-XJNQKQKZSA-M

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
137.90814919206463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
1329.535770821

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_FORMULA>
C61H85CoN13O15P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-14.687017755699966

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MASS>
1330.3127

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.586441350484236

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8478757751302926

> <JCHEM_PKA_STRONGEST_BASIC>
5.819124630303348

> <JCHEM_POLAR_SURFACE_AREA>
435.00999999999993

> <JCHEM_REFRACTIVITY>
335.55890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
factor iiim

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02667

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Factor IIIm

$$$$


definition_checksum: 7a2187151bcc9ff1459d239aa8b764a5
format: sdf
definition:
  Mrv0541 02231216222D          

 41 44  0  0  1  0            999 V2000
   -1.6786   -3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -2.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063   -1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   -0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -2.7275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -2.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -3.7894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -5.1170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -3.9246    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
    1.6585   -3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   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
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02668

> <SMILES>
CC1=CC=CC=C1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27+,28-/m1/s1

> <INCHI_KEY>
InChIKey=CUFQBQOBLVLKRF-FPNNDXFKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
62.16253754571841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
575.245391999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C32H37N3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-3-[(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.226838830666666

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MASS>
575.718

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.550495068058247

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.282049106437123

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5410361619508545

> <JCHEM_POLAR_SURFACE_AREA>
118.97000000000001

> <JCHEM_REFRACTIVITY>
161.3356

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-3-[(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02668

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Je-2147, Ag1776, Kni-764

$$$$


name: TI3
definition_checksum: 34d0c11ac8097af8dab35249e4898990
format: sdf
definition:
TI3
  Mrv0541 02231216222D          

 32 34  0  0  0  0            999 V2000
   -1.7914    0.8332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    0.0082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5059   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6493    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -1.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625    0.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -0.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -0.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8672   -1.2248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6741   -1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    0.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    0.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -1.0156    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 10  1  0  0  0  0
  2 30  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 17 31  1  6  0  0  0
 18 19  1  0  0  0  0
 18 27  1  1  0  0  0
 18 32  1  6  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02669

> <SMILES>
[H][C@](S)(CC1=CC=CC=C1)C(=O)NCC(=O)N1[C@@]([H])(CC[C@]1([H])C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=ZWDQTNWLXALTOV-QYZOEREBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.12636081040251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
412.145677956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R)-5-phenyl-1-{2-[(2S)-3-phenyl-2-sulfanylpropanamido]acetyl}pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.6434138449999995

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
412.502

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.280228823044817

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8273509166628834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9969019076622696

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
111.65859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R)-5-phenyl-1-{2-[(2S)-3-phenyl-2-sulfanylpropanamido]acetyl}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02669

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RB106

$$$$


definition_checksum: fe04ad73068a76c60f5973c25973af44
format: sdf
definition:
  Mrv0541 02231216222D          

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

> <DATABASE_ID>
DB02670

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=HDEMQQHXNOJATE-UNTFVMJOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.647307598925247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
164.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-2.2422445370000004

> <ALOGPS_LOGS>
0.79

> <JCHEM_MASS>
164.1565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.267494312941718

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.327487110456788

> <JCHEM_PKA_STRONGEST_BASIC>
-2.944595153470533

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.826299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-deoxy-α-D-glucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02670

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Deoxy-Alpha-D-Glucose

$$$$


definition_checksum: 7f880ec480ed5da1996a5c94a0d29b59
format: sdf
definition:
  Mrv0541 02231216222D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  3  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  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
M  CHG  1   5   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02671

> <SMILES>
CN1C=C[NH+]=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1

> <INCHI_KEY>
InChIKey=MCTWTZJPVLRJOU-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.004207855707245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
83.060923234

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C4H7N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
0.07845185866666653

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
83.1118

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.817722029546911

> <JCHEM_POLAR_SURFACE_AREA>
19.07

> <JCHEM_REFRACTIVITY>
23.956

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylimidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02671

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methylimidazole

$$$$


definition_checksum: 92a493bd1cc3f98601116cbaa40f2504
format: sdf
definition:
  Mrv0541 02231216222D          

 39 44  0  0  1  0            999 V2000
    0.1921    2.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    2.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -0.7251    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6250   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4829   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6263   -0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3408   -1.1376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2660    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8840   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715   -2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6465   -2.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270   -1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139   -2.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    0.1376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9397   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -0.8232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1531   -1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    0.4782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1994    1.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  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
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 36 35  1  1  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
  6 39  1  0  0  0  0
 30 39  1  1  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02673

> <SMILES>
COC1=CC=C2C=[N+](CCCCCCCCN3C(=O)C4=CC=CC=C4C3=O)CC[C@]34C=C[C@@H](O)C[C@H]3OC1=C24

> <INCHI_IDENTIFIER>
InChI=1S/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m1/s1

> <INCHI_KEY>
InChIKey=VLGAHTYYCHWLNI-YYKZIPJASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.363672536175685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
529.270247304

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C32H37N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,12R,14S)-4-[8-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.7551909491949215

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MASS>
529.6466

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.810297607827334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.881775826336325

> <JCHEM_POLAR_SURFACE_AREA>
79.08

> <JCHEM_REFRACTIVITY>
163.56809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12R,14S)-4-[8-(1,3-dioxoisoindol-2-yl)octyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-4,6,8,10(17),15-pentaen-4-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4ar,6s,8ar)-11-[8-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Octyl]-6-Hydroxy-3-Methoxy-5,6,9,10-Tetrahydro-4ah-[1]Benzofuro[3a,3,2-Ef][2]Benzazepin-11-Ium

$$$$


name: SNR
definition_checksum: 25c133e8e1ed2340f16612e684773edb
format: sdf
definition:
SNR
  Mrv0541 02231216222D          

 18 19  0  0  0  0            999 V2000
   -2.2438    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -0.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.5454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0244    0.0677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4369    0.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.2679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3569   -1.0884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    1.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -1.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671   -0.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    0.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 18  1  1  0  0  0
  7  8  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
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02674

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1

> <INCHI_KEY>
InChIKey=AINAXQHKYSZESH-HAFWLYHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.64215804803667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
230.072513014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N2O3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.12514501699999983

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
230.284

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.471253727387708

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.327478270255696

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8636397573935244

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
55.44990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02674

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Butyricacid

$$$$


definition_checksum: 19b077c2302115297118f6b04acfb725
format: sdf
definition:
  Mrv0541 02231216222D          

 34 36  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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  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
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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  1  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   -8.6625    0.0000 C   0  0  1  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
    1.4289   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  2  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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
  6 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02675

> <SMILES>
N[C@H](C(O)=O)C1=CC=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/t9-,10-,11-,12-,13-,14+,15+,16-,17+,19+,20-/m0/s1

> <INCHI_KEY>
InChIKey=PHPOPZGUOBMSPZ-WCPLMUQYSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
46.494312871301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
491.163890019

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29NO13

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-5.815969401963429

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MASS>
491.4432

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.091324147196138

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3798764932259484

> <JCHEM_PKA_STRONGEST_BASIC>
8.828036264942938

> <JCHEM_POLAR_SURFACE_AREA>
241.84999999999994

> <JCHEM_REFRACTIVITY>
106.89990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02675

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-Hydroxymaltosephenyl)Glycine

$$$$


definition_checksum: 1b4f64e2c3976478d17885129cf57e0a
format: sdf
definition:
  Mrv0541 02231216222D          

 19 18  0  0  0  0            999 V2000
    1.5395   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -4.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -6.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -4.4270    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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02676

> <SMILES>
OCC(CO)(CO)NCCCNC(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

> <INCHI_KEY>
InChIKey=HHKZCCWKTZRCCL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.962967468603253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
282.179086574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H26N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}propyl)amino]-2-(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-4.670862652333334

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MASS>
282.3339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.271536441818338

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.856095420551654

> <JCHEM_PKA_STRONGEST_BASIC>
9.281676687494743

> <JCHEM_POLAR_SURFACE_AREA>
145.44

> <JCHEM_REFRACTIVITY>
69.1566

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis-tris propane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3-(2-Hydroxy-1,1-Dihydroxymethyl-Ethylamino)-Propylamino]-2-Hydroxymethyl-Propane-1,3-Diol

$$$$


definition_checksum: 87bfd97699b32ea2711f1d3ead8c6ba0
format: sdf
definition:
  Mrv0541 02231216222D          

 26 27  0  0  1  0            999 V2000
    0.6358    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    2.0171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9845    2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    2.1730    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    0.5216    1.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    2.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    2.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    1.8611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7961    2.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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  CHG  1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02677

> <SMILES>
CC(=O)N[C@H](CC1=CC=CC2=C1C=CC=C2)[B-](O)(O)OC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16+/m0/s1

> <INCHI_KEY>
InChIKey=KJSNEFAXFLDDDR-JKSUJKDBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.06528322761195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
361.157091912

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C17H22BN2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-amino-2-carboxyethoxy][(1S)-1-acetamido-2-(naphthalen-1-yl)ethyl]dihydroxyboranuide

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.9091762872810722

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
361.177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.67827544197063

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8871620243872131

> <JCHEM_PKA_STRONGEST_BASIC>
8.337582788788389

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
89.6949

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-amino-2-carboxyethoxy][(1S)-1-acetamido-2-(naphthalen-1-yl)ethyl]dihydroxyboranuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02677

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Naphthyl-1-Acetamido Boronic Acid Alanine

$$$$


definition_checksum: 630f003797e15fbba88b4b6af8c3ab6b
format: sdf
definition:
  Mrv0541 02231216222D          

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

> <DATABASE_ID>
DB02678

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=MSWZFWKMSRAUBD-VFUOTHLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.884953651618673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
179.079372531

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.49

> <JCHEM_MASS>
179.1711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.974072372694078

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726975176724002

> <JCHEM_PKA_STRONGEST_BASIC>
8.229727434444008

> <JCHEM_POLAR_SURFACE_AREA>
116.17000000000002

> <JCHEM_REFRACTIVITY>
37.5809

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-2-aminogalactose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-2-Aminogalactose

$$$$


definition_checksum: 08fcef4a9ea0557a94a73d875f29f591
format: sdf
definition:
  Mrv0541 02231216222D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02679

> <SMILES>
NC#N

> <INCHI_IDENTIFIER>
InChI=1S/CH2N2/c2-1-3/h2H2

> <INCHI_KEY>
InChIKey=XZMCDFZZKTWFGF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.67574369418521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
42.021798074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH2N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aminoformonitrile

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.6449423693333334

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MASS>
42.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.868942949009032

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
10.8777

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyanamide

$$$$


definition_checksum: e8d88472da9bb2955cf61873285b648d
format: sdf
definition:
  Mrv0541 02231216222D          

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

> <DATABASE_ID>
DB02680

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H

> <INCHI_KEY>
InChIKey=WDCYWAQPCXBPJA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.592838678788997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
168.017106626

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H4N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dinitrobenzene

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.8532141946666667

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
168.107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
40.7074

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinitrophenylene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02680

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dinitrophenylene

$$$$


name: Structure #1
definition_checksum: bffcbc643715c3931654f980d3b9f76b
format: sdf
definition:
Structure #1
  Mrv0541 02231216222D          

 26 25  0  0  0  0            999 V2000
   -3.9039    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.7954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2408    2.0329    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5263    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.0329    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.8118    2.0329    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.6204    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.6204    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.6204    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.8579    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.8579    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.6204    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.6204    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 23  2  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 24  2  0  0  0  0
 11 24  2  0  0  0  0
 12 25  2  0  0  0  0
 13 25  2  0  0  0  0
 14 26  2  0  0  0  0
 15 26  2  0  0  0  0
 16 22  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
M  CHG  4   2  -1   3  -1  18   1  19   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02681

> <SMILES>
[O-][V](=O)[O+]([V](=O)O[V](=O)(=O)O[V](=O)(=O)[O+]([V]([O-])=O)[V](=O)(=O)=O)[V](=O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/19O.7V/q;;;;;;;;;;;;;;;2*-1;2*+1;;;;;;;

> <INCHI_KEY>
InChIKey=ONZDNYIINYVFKD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
33.906803665837145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
660.511123543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
O19V7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium

> <JCHEM_LOGP>
-5.498200000000001

> <JCHEM_MASS>
660.5791

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.045761612141337

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.44196115171402

> <JCHEM_PKA_STRONGEST_BASIC>
-7.195672645934918

> <JCHEM_POLAR_SURFACE_AREA>
313.6699999999999

> <JCHEM_REFRACTIVITY>
50.57370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02681

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Meta Vanadate

$$$$


definition_checksum: 3000dbb033ea5587e843523f671f0c07
format: sdf
definition:
  Mrv0541 02231216222D          

 27 29  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  2  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -3.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -2.0460    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  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02682

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@H]([C@H]1O)N1C=NC2=C1N=C[NH+]=C2SP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p+1/t4-,6-,7+,10+/m1/s1

> <INCHI_KEY>
InChIKey=NYBPOGVUIOPXHI-KMPDEGCQSA-O

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
36.509724709232216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
444.998411434

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C10H15N4O10P2S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-5.126686647019836

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
445.259

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.308074275379056

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8836100024442235

> <JCHEM_PKA_STRONGEST_BASIC>
4.684151329349486

> <JCHEM_POLAR_SURFACE_AREA>
218.82999999999998

> <JCHEM_REFRACTIVITY>
86.20079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02682

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deamino-6-Deoxy-6thiophosphite-5'-Phosphate Guanosine

$$$$


definition_checksum: 49a062074199d5a3b73f0190e5195aa8
format: sdf
definition:
  Mrv0541 02231216232D          

 56 59  0  0  1  0            999 V2000
    4.3042   -6.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -7.1186    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
    5.5874   -5.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857   -6.8963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1273   -6.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973   -6.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -7.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389   -6.1555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4105   -5.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -5.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -3.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556   -2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539   -3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -0.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088   -6.4518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9504   -5.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -7.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7955   -7.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2071   -7.5631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3354   -8.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1053   -8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336   -9.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -9.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1319  -10.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4903  -11.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204  -10.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186  -11.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3886  -12.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5169  -13.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753  -13.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1053  -13.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770  -12.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8487   -7.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204   -6.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186   -7.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2602   -6.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1319   -6.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7735   -5.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3620   -5.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302   -7.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1585   -7.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6718   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4417   -6.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -7.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840   -8.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -8.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 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
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02683

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35-,36-,37+,38+/m1/s1

> <INCHI_KEY>
InChIKey=FOBRXMROTNVGST-WNCSSQJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
84.3556648177546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
768.38466267

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H52N6O8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.0402546913333337

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
768.8977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.147461043186512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.621790108001438

> <JCHEM_PKA_STRONGEST_BASIC>
5.027117894003595

> <JCHEM_POLAR_SURFACE_AREA>
201.10000000000002

> <JCHEM_REFRACTIVITY>
208.84840000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea428

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02683

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea428

$$$$


definition_checksum: b0ede7c924d0206d2ab7cda5a283d7eb
format: sdf
definition:
  Mrv0541 02231216232D          

 29 31  0  0  1  0            999 V2000
   -6.4907    3.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    2.6372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    2.6372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 15 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 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
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02684

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9-,13-/m1/s1

> <INCHI_KEY>
InChIKey=FTSDEWPMACCNGN-FLNYCXGNSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
40.823986037924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
449.078737377

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N7O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-1-[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-sulfanylpropan-1-one

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-3.872935989971932

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
449.463

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.992170117077942

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.724361311012525

> <JCHEM_PKA_STRONGEST_BASIC>
6.480485347183368

> <JCHEM_POLAR_SURFACE_AREA>
217.79999999999998

> <JCHEM_REFRACTIVITY>
99.8686

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-1-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl}amino)-3-sulfanylpropan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02684

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-O-(N-(L-Cysteinyl)-Sulfamoyl)Adenosine

$$$$


definition_checksum: 07086fbf59a5ddbb0a7aac30e2067899
format: sdf
definition:
  Mrv0541 02231216232D          

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

> <DATABASE_ID>
DB02685

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=JZRBSTONIYRNRI-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.343127724810756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
179.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-0.6708283876324205

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
179.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5799815969362534

> <JCHEM_PKA_STRONGEST_BASIC>
9.45117431522346

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
50.1575

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylphenylalanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02685

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Methylphenylalanine

$$$$


