# compounds

definition_checksum: 8b1f957e7f47433b990374e1f29f921b
format: sdf
definition:
  Mrv0541 02231217312D          

 15 16  0  0  1  0            999 V2000
    2.2428   -2.5916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
  7 12  4  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04206

> <SMILES>
N[C@@H](Cc1cnc2ncccc12)C(O)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.094123586392573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
204.077301579

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{pyrrolo[2,3-b]pyridin-3-yl}propanoic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-2.2488525319609707

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
204.2053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.068688959545635

> <JCHEM_PKA_STRONGEST_BASIC>
9.285675014513416

> <JCHEM_POLAR_SURFACE_AREA>
89.1

> <JCHEM_REFRACTIVITY>
54.11050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nz2-tryptophan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04206

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nz2-Tryptophan

$$$$


definition_checksum: b638f0dc623817043b15cb5071a85fe1
format: sdf
definition:
  Mrv0541 02231217312D          

 19 18  0  0  1  0            999 V2000
   12.6177    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 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
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  1  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
    6.9020    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
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04207

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

> <INCHI_KEY>
InChIKey=ZDGJAHTZVHVLOT-YUMQZZPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.138708375554035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
276.132136382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H20N2O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid

> <ALOGPS_LOGP>
-2.77

> <JCHEM_LOGP>
-5.407435330625965

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
276.2863

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.375174811126724

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4444535649435268

> <JCHEM_PKA_STRONGEST_BASIC>
10.892138404544818

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
63.95300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04207

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-Amino-5-Carboxypentyl)Glutamic Acid

$$$$


name: MPP
definition_checksum: 70e4944c2cc6681a45952cea2df069b6
format: sdf
definition:
MPP
  Mrv0541 02231217312D          

 15 15  0  0  0  0            999 V2000
    1.1629    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    1.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -0.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950   -1.5983    0.0000 C   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
  2  3  2  0  0  0  0
  2  4  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 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04208

> <SMILES>
COC1=C(OC)C=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)

> <INCHI_KEY>
InChIKey=LHHKQWQTBCTDQM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.922458235766193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
210.089208936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dimethoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.7402202390000001

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MASS>
210.2265

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.05127548403869

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592337728059554

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
54.893

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dimethoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04208

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3,4-Dimethoxyphenyl)Propionic Acid

$$$$


definition_checksum: 400690e89c43eb29cace04ca3230dbbe
format: sdf
definition:
  Mrv0541 02231217312D          

 34 37  0  0  0  0            999 V2000
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 N   0  3  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    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  CHG  2  12   1  23   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04209

> <SMILES>
CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C(C)C=C(N)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2

> <INCHI_KEY>
InChIKey=PCSWXVJAIHCTMO-UHFFFAOYSA-P

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
56.75758228328889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
456.3252973

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C30H40N4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-3.5914346982768235

> <ALOGPS_LOGS>
-9.04

> <JCHEM_MASS>
456.6654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3356156314203048

> <JCHEM_POLAR_SURFACE_AREA>
59.8

> <JCHEM_REFRACTIVITY>
146.99819999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dequadin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04209

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dequadin

$$$$


definition_checksum: 9e2672ab9c51f21f5749ecf024fcdfbc
format: sdf
definition:
  Mrv0541 02231217312D          

 36 38  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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 O   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
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 18 31  2  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
  4 36  1  0  0  0  0
M  CHG  2  32   1  33  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04210

> <SMILES>
CCCN1CCN(CCCNC(=O)C2=CC(=CC(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2)[N+]([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N4O9/c1-2-5-25-7-9-26(10-8-25)6-3-4-24-22(32)15-11-16(27(33)34)13-17(12-15)35-23-21(31)20(30)19(29)18(14-28)36-23/h11-13,18-21,23,28-31H,2-10,14H2,1H3,(H,24,32)/t18-,19+,20+,21-,23+/m1/s1

> <INCHI_KEY>
InChIKey=ZIIQWIUUIAULLO-MKQKURRLSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.74220171461573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
512.24822877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36N4O9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.7790328596666661

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
512.5533

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.036236442998106

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.177892772780888

> <JCHEM_PKA_STRONGEST_BASIC>
8.851919075591494

> <JCHEM_POLAR_SURFACE_AREA>
180.78

> <JCHEM_REFRACTIVITY>
129.6903

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
BV1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04210

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BV1

$$$$


definition_checksum: c185a44adc0e20dfe93e9141623c96ca
format: sdf
definition:
  Mrv0541 02231217312D          

 21 21  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04211

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18FNO8/c1-3(15)13-6-8(18)5(12)9(11(19)20)21-10(6)7(17)4(16)2-14/h4-10,14,16-18H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5+,6-,7+,8+,9+,10+/m0/s1

> <INCHI_KEY>
InChIKey=ZQJAHJWWLQMSQT-GEFQIMLOSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.502850437726153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
311.101644762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18FNO8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-5-acetamido-3-fluoro-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-3.5359889840000003

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MASS>
311.2609

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.234060139392527

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.694892748196524

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38383826594257975

> <JCHEM_POLAR_SURFACE_AREA>
156.55

> <JCHEM_REFRACTIVITY>
62.0576

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluorosialic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04211

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Fluorosialic Acid

$$$$


definition_checksum: 69b3caac24a2cc309444381a56f43649
format: sdf
definition:
  Mrv0541 02231217312D          

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

> <DATABASE_ID>
DB04212

> <SMILES>
CC(=[NH2+])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6)

> <INCHI_KEY>
InChIKey=DUAWRLXHCUAWMK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.7327550696862275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
87.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iminiumylpropanoate

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-0.4257795278203597

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MASS>
87.0773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.104588897363807

> <JCHEM_PKA_STRONGEST_BASIC>
3.3211331397502986

> <JCHEM_POLAR_SURFACE_AREA>
65.72

> <JCHEM_REFRACTIVITY>
42.098800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-iminiopropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04212

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Iminiopropanoate

$$$$


name: CPU
definition_checksum: bfda8079b4a09b263faad662576fb779
format: sdf
definition:
CPU
  Mrv0541 02231217312D          

 19 20  0  0  0  0            999 V2000
   -3.5898   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970   -0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -0.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04213

> <SMILES>
O=C(NCCCC1=CC=CC=C1)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)

> <INCHI_KEY>
InChIKey=HBTZVNKXMFGOOJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.14814446647289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
260.1888634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-3-(3-phenylpropyl)urea

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3404917886666663

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
260.3746

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.471505529895893

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6164840117554328

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
77.9188

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclohexyl-3-(3-phenylpropyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04213

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Cyclohexyl-N'-(Propyl)Phenyl Urea

$$$$


name: 4NP
definition_checksum: 407f985d077382ff23ff3a215abb6223
format: sdf
definition:
4NP
  Mrv0541 02231217312D          

 14 14  0  0  0  0            999 V2000
    1.1586    1.1720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    1.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993   -1.3030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6993   -2.1280    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4138   -0.8905    0.0000 O   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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04214

> <SMILES>
OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)

> <INCHI_KEY>
InChIKey=XZKIHKMTEMTJQX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.569686923456207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
218.993273441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6NO6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-nitrophenoxy)phosphonic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.9557995379999997

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
219.0887

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.739134395077744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7778619416744141

> <JCHEM_POLAR_SURFACE_AREA>
112.57999999999998

> <JCHEM_REFRACTIVITY>
46.23650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrophenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04214

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Nitrophenyl Phosphate

$$$$


name: 907
definition_checksum: 1c422204fd9658a84785789889f1d667
format: sdf
definition:
907
  Mrv0541 02231217312D          

 21 23  0  0  0  0            999 V2000
    1.4195    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    0.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.9332    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7941   -0.3842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    1.7122    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7540    1.7122    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   9   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04215

> <SMILES>
CC1=CC(Br)=C([O-])C(=C1)C1=CC2=CC(=CC=C2N1)C(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)

> <INCHI_KEY>
InChIKey=BVTBOJXEAPSOEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.560521315912766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
343.032024732

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14BrN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bromo-4-methylbenzen-1-olate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
3.211800424805136

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MASS>
344.206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.02198490766401

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.188643532615878

> <JCHEM_PKA_STRONGEST_BASIC>
11.214015092231184

> <JCHEM_POLAR_SURFACE_AREA>
90.46000000000001

> <JCHEM_REFRACTIVITY>
109.8259

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-bromo-4-methylbenzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04215

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_9076

$$$$


name: QUE
definition_checksum: a0037d43adda29ac88018fc72cb71a80
format: sdf
definition:
QUE
  Mrv0541 02231217312D          

 22 24  0  0  0  0            999 V2000
   -2.6029   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    0.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -2.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129    1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -1.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    0.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -2.0112    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
  2 22  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 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 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 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04216

> <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

> <INCHI_KEY>
InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.53520769784926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
302.042652674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
2.156299464

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
302.2357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7857745167350405

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4401740887197505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.98964468301513

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.8622

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04216

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quercetin

$$$$


definition_checksum: 53809162304eed91dd3df7b71cced6e6
format: sdf
definition:
  Mrv0541 02231217312D          

  7  6  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  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
    0.4125    2.1434    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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04217

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=DSUAJFIEKRKPEE-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.091455599704037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
99.032028409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H5NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminobut-3-ynoic acid

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.968635151702308

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
99.088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6608693300611783

> <JCHEM_PKA_STRONGEST_BASIC>
8.297800559022395

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
23.3289

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-2-amino-3-butynoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04217

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-2-amino-3-butynoic acid

$$$$


definition_checksum: ac05548cf34884b6fb843c6e8e0e9f31
format: sdf
definition:
  Mrv0541 02231217312D          

 19 21  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  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
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04218

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9+,11+/m0/s1

> <INCHI_KEY>
InChIKey=NVUDDRWKCUAERS-WGNDUZGJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.674569436308833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
266.101504956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2-{7-amino-3H-imidazo[4,5-b]pyridin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.979583468666667

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MASS>
266.2533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891226601101884

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454005363391126

> <JCHEM_PKA_STRONGEST_BASIC>
5.177746748242201

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
64.0609

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-deaza-adenosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04218

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deaza-Adenosine

$$$$


definition_checksum: 662d55644bc77365642cacaa768d5be8
format: sdf
definition:
  Mrv0541 02231217312D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04219

> <SMILES>
O[V](O)O[V](O)(O)O[V](O)O

> <INCHI_IDENTIFIER>
InChI=1S/6H2O.2O.3V/h6*1H2;;;;;/q;;;;;;;;3*+2/p-6

> <INCHI_KEY>
InChIKey=FUHNYNGYWNVWOA-UHFFFAOYSA-H

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
15.52270056618713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
286.838158193

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
H6O8V3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trivanadoxane-1,1,3,3,5,5-hexol

> <JCHEM_LOGP>
-2.6747999999999994

> <JCHEM_MASS>
286.8673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.47151234963291

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.849584466239303

> <JCHEM_PKA_STRONGEST_BASIC>
-1.394403071152496

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
18.088

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
trivanadate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04219

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trivanadate

$$$$


definition_checksum: 9789dd7681d538dd6e188870182adf7b
format: sdf
definition:
  Mrv0541 02231217312D          

 67 72  0  0  1  0            999 V2000
    6.8274   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -0.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277    0.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1048    0.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    0.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    1.5157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5609    0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    3.7264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4728    4.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6914    3.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    4.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166    3.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    2.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    5.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    5.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    6.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    6.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378    7.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670    6.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    7.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182    6.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892    6.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304    4.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0830    5.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5642    4.0040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3778    4.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5843    3.1773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4032    3.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3899    2.3737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1581    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    1.6478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6594    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4239    1.0492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9411    0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719   -0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0856    0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4164   -0.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3063   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927   -1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1964   -2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3827   -2.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863   -3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655   -1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619   -1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9755   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    0.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0530   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855    4.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    5.0118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    5.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    5.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593    4.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644    4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117    3.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    2.2389    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 48 54  1  0  0  0  0
 39 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  1  0  0  0
 20 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 58 63  1  0  0  0  0
 57 64  2  0  0  0  0
 12 64  1  0  0  0  0
 64 65  1  0  0  0  0
 11 66  1  0  0  0  0
  7 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04220

> <SMILES>
CO[C@@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)[C@@H]2C(O)=C(N4CCOCC4)C(NC(=O)\C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(=O)COC(=O)CC4=CN(C)C=CC4)[C@H]1C)=C(O)[C@@H]2C(O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10-,19-15-,26-13-/t25-,27+,28-,29+,32-,35-,36+,40-,41-,45-,49+/m1/s1

> <INCHI_KEY>
InChIKey=CHVBGOATCBIEAJ-UDTOXXEUSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
97.1755960539368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
935.441568425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C49H65N3O15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-2-{[(1S,7S,11R,12S,13S,14S,15R,16R,17R,18R,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-1,4-dihydropyridin-3-yl)acetate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
-1.7480594265062168

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
936.0515

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.456851952821856

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2924531284797824

> <JCHEM_PKA_STRONGEST_BASIC>
7.1331817752078965

> <JCHEM_POLAR_SURFACE_AREA>
243.31999999999996

> <JCHEM_REFRACTIVITY>
254.27030000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-2-{[(1S,7S,11R,12S,13S,14S,15R,16R,17R,18R,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-4H-pyridin-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04220

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Rifamycin Cgp 4832

$$$$


definition_checksum: 4946d6dee1381ab2d1d3db540247fb20
format: sdf
definition:
  Mrv0541 02231217322D          

 23 22  0  0  0  0            999 V2000
   10.8634    5.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2894    5.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9760    5.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7154    5.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4020    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1414    5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8280    5.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5674    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2540    6.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9935    5.7158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.6275    4.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3594    6.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7329    5.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4195    5.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1589    5.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8455    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5849    5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2715    5.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0109    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6975    6.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4369    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1235    6.1732    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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04221

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1

> <INCHI_KEY>
InChIKey=JGFDZZLUDWMUQH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
47.154748088092624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
326.378675541

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C22H48N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(decyl)dimethylazanium

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.010454858528254

> <ALOGPS_LOGS>
-7.97

> <JCHEM_MASS>
326.6232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
118.86089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
didecyl-dimethyl-ammonium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04221

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Didecyl-Dimethyl-Ammonium

$$$$


definition_checksum: 911cad46caa2a7441a001a9d5d3adb3f
format: sdf
definition:
  Mrv0541 02231217322D          

 23 23  0  0  1  0            999 V2000
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  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  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
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04222

> <SMILES>
CSC[S@](=O)C[C@H](CO)NC(=O)\C=C\C1=C(C)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1

> <INCHI_KEY>
InChIKey=XKLZIVIOZDNKEQ-CLQLPEFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.52913904775107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
361.076612113

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N3O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(2S)-1-hydroxy-3-[(R)-[(methylsulfanyl)methane]sulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.4821507096666666

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
361.437

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.751858465524542

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92598370482501

> <JCHEM_PKA_STRONGEST_BASIC>
1.6576702406123673

> <JCHEM_POLAR_SURFACE_AREA>
124.6

> <JCHEM_REFRACTIVITY>
91.66539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(2S)-1-hydroxy-3-[(R)-(methylsulfanyl)methanesulfinyl]propan-2-yl]-3-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04222

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sparsomycin

$$$$


definition_checksum: c6ff97dda99b44be8355c73b6e3a7f31
format: sdf
definition:
  Mrv0541 02231217322D          

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

> <DATABASE_ID>
DB04223

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=MRAUNPAHJZDYCK-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.323635797536582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
219.096753929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-(1-nitrocarbamimidamido)pentanoic acid

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-3.3690660966825363

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
219.1985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.087917740510816

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8305252111253836

> <JCHEM_PKA_STRONGEST_BASIC>
9.161510244915318

> <JCHEM_POLAR_SURFACE_AREA>
157.04999999999995

> <JCHEM_REFRACTIVITY>
60.909400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitroarginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04223

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nitroarginine

$$$$


definition_checksum: 3d5db961aaefa2efdf8c9fa174434787
format: sdf
definition:
  Mrv0541 02231217322D          

 20 19  0  0  0  0            999 V2000
   -4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04224

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

> <INCHI_KEY>
InChIKey=ZQPPMHVWECSIRJ-MDZDMXLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.640918843962154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
282.255880332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H34O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-octadec-9-enoic acid

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MASS>
282.4614

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.4022

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04224

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oleic Acid

$$$$


definition_checksum: 64323654e13ab64ba6bad660a43e3269
format: sdf
definition:
  Mrv0541 02231217322D          

  8  7  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.0625    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  2  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
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04225

> <SMILES>
CN\C(=C/C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3-

> <INCHI_KEY>
InChIKey=XLSUHJCPPCGPHF-ARJAWSKDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.693773587542552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
115.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-(methylamino)but-2-enoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.1963240886666665

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MASS>
115.1305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.853808096008296

> <JCHEM_PKA_STRONGEST_BASIC>
2.6735407965245224

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
31.3644

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyldehydrobutyrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04225

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyldehydrobutyrine

$$$$


definition_checksum: daacabd1361cb8c9a8168b7c2954414c
format: sdf
definition:
  Mrv0541 02231217322D          

 44 47  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 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
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    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
   -4.2868    0.0000    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  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
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 11 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  6  0  0  0
  4 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04226

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+/m1/s1

> <INCHI_KEY>
InChIKey=CUAQESWNTOXZJZ-OCVIJKKMSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
62.29723418366564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_EXACT_MASS>
647.263663641

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H45NO18

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.83

> <JCHEM_LOGP>
-7.5571912983333345

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MASS>
647.6207

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.010323275550904

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.22660191427616

> <JCHEM_PKA_STRONGEST_BASIC>
7.879745232799299

> <JCHEM_POLAR_SURFACE_AREA>
321.17

> <JCHEM_REFRACTIVITY>
137.03860000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydro-acarbose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04226

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydro-Acarbose

$$$$


definition_checksum: a339db054a316c26b3a417243e84670e
format: sdf
definition:
  Mrv0541 02231217322D          

 20 20  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04227

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O7/c1-4(14)13-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,15-17H,3,12H2,1H3,(H,13,14)(H,18,19)/t5-,6-,8+,9+,10+/m0/s1

> <INCHI_KEY>
InChIKey=VJTPBNUXDULDQD-CUZACWQJSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.524602327356888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
290.11140094

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N2O7

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.83

> <JCHEM_LOGP>
-6.05863230807317

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MASS>
290.2698

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.662301939875437

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3638142324019458

> <JCHEM_PKA_STRONGEST_BASIC>
9.208173939228638

> <JCHEM_POLAR_SURFACE_AREA>
162.34

> <JCHEM_REFRACTIVITY>
65.76820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04227

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 05f018bd1e98b5016caa3f8b3576e2bb
format: sdf
definition:
  Mrv0541 02231217322D          

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

> <DATABASE_ID>
DB04228

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=HOOWCUZPEFNHDT-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.105469234646748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
183.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H9NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-(3,5-dihydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-2.0798401625447243

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
183.1614

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.193805201729132

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3678398980994118

> <JCHEM_PKA_STRONGEST_BASIC>
8.066189225595785

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
44.3231

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-amino(3,5-dihydroxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04228

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2r)-Amino(3,5-Dihydroxyphenyl)Acetic Acid

$$$$


definition_checksum: 70ab4aa72ae4fcb79e009cdf5ff748d0
format: sdf
definition:
  Mrv0541 02231217322D          

 33 32  0  0  0  0            999 V2000
   14.1868    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04229

> <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(=O)NCCS)CCN(CC(O)=O)CC(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)

> <INCHI_KEY>
InChIKey=MRDWXQKAAKNXSP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
51.79044779332777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
511.177054437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H33N5O8S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-6.0276706490319345

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
511.613

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.772258257122513

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4176942844728457

> <JCHEM_PKA_STRONGEST_BASIC>
8.902669873404351

> <JCHEM_POLAR_SURFACE_AREA>
179.82

> <JCHEM_REFRACTIVITY>
124.83689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04229

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane

$$$$


definition_checksum: 215650c9ec3bcc697a408ba5e8bd5930
format: sdf
definition:
  Mrv0541 02231217322D          

 51 53  0  0  1  0            999 V2000
    1.5234    0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    1.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.0830    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6420    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    0.9915    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2447    0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    0.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    0.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8483   -0.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -0.6045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1000    0.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9243    0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8112    1.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    2.1137    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    2.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292   -1.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7236   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7571   -2.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -3.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6788   -3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -4.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    0.4426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6815   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    1.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    0.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    1.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    0.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7588    0.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4454    1.3574    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8116    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  CHG  2  49   1  50  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04230

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCC[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15+,16-,17-,21+/m0/s1

> <INCHI_KEY>
InChIKey=PUGKTLRHGHIDCJ-MHLKFSCXSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
69.07618525325535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
794.143865956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H37N8O18P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-7.31320913611467

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
794.4933

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334043795324977

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479479050958

> <JCHEM_PKA_STRONGEST_BASIC>
4.945853377456957

> <JCHEM_POLAR_SURFACE_AREA>
392.3799999999999

> <JCHEM_REFRACTIVITY>
165.7493

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nitromethyldethia Coenzyme A

$$$$


definition_checksum: 30f7a35b5be191e19d732028408f209b
format: sdf
definition:
  Mrv0541 02231217322D          

 23 26  0  0  0  0            999 V2000
    1.8098    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    1.2506    0.0000 Cu  0  3  0  0  0  0  0  0  0  0  0  0
    1.5548    1.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -0.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    1.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    2.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    2.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    3.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    2.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    0.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  2 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
 14 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04231

> <SMILES>
O[Cu+](O)(N1C=CN=C1)(N1C=CN=C1)(N1C=CN=C1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/4C3H3N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H;;2*1H2/q4*-1;+7;;/p-2

> <INCHI_KEY>
InChIKey=ZBGFHAOHCLIAFH-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.40184057904665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
365.053572811

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C12H14CuN8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydroxytetrakis(1H-imidazol-1-yl)copperylium

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-2.724

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
365.838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.981914141705555

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.375101443275717

> <JCHEM_PKA_STRONGEST_BASIC>
6.6758010082664025

> <JCHEM_POLAR_SURFACE_AREA>
111.74

> <JCHEM_REFRACTIVITY>
83.6232

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxytetrakis(imidazol-1-yl)copperylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04231

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetra(Imidazole)Diaquacopper (I)

$$$$


name: SPI
definition_checksum: c829edcc9c88d7fcc8648db44268eabd
format: sdf
definition:
SPI
  Mrv0541 02231217322D          

 32 34  0  0  0  0            999 V2000
   -0.0943   -1.3877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -1.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -3.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -4.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -5.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -0.5627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -0.1502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8087    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    4.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -1.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -0.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 12  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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  1  0  0  0
 13 32  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04232

> <SMILES>
[H][C@@]1(CN(CCN1S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)OCC1=CC=CC=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=DNGGPLKVDUPXFN-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.74498927302599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
449.125670795

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N3O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (3R)-3-(hydroxycarbamoyl)-4-[(4-methoxybenzene)sulfonyl]piperazine-1-carboxylate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.166550876333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
449.478

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.72826009930758

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.700174180209562

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849667460846613

> <JCHEM_POLAR_SURFACE_AREA>
125.48000000000002

> <JCHEM_REFRACTIVITY>
110.4467

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxybenzenesulfonyl)piperazine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04232

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide

$$$$


name: C8E
definition_checksum: 3fd6a5666a211a5a62c7b924e65705a7
format: sdf
definition:
C8E
  Mrv0541 02231217322D          

 21 20  0  0  0  0            999 V2000
   -6.6883    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9738   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04233

> <SMILES>
CCCCCCCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3

> <INCHI_KEY>
InChIKey=FEOZZFHAVXYAMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93771216062669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
306.240624198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H34O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9,12-tetraoxaicosan-1-ol

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.3956945726666654

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
306.4382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
84.7129

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9,12-tetraoxaicosan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04233

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Hydroxyethyloxy)Tri(Ethyloxy)Octane

$$$$


name: MYE
definition_checksum: f48c4deedfab3ae3016853db5a31ede1
format: sdf
definition:
MYE
  Mrv0541 02231217322D          

 29 29  0  0  0  0            999 V2000
   -4.1650   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -1.7136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3072   -1.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -2.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -1.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1218   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -1.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -0.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -1.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -2.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -2.9511    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -2.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -2.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -2.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072   -2.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -1.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -1.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 25  1  0  0  0  0
  4 28  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  8 29  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04234

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=UEDKSAKLZBMNMA-ROUUACIJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38957890854353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
440.131070073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29BrN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-bromophenyl)methyl N-[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
4.323286798666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MASS>
441.359

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.314768830837377

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.464479453861

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5939001931695604

> <JCHEM_POLAR_SURFACE_AREA>
84.5

> <JCHEM_REFRACTIVITY>
107.5717

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-bromophenyl)methyl N-[(1S)-3-methyl-1-{[(2S)-1-oxohexan-2-yl]carbamoyl}butyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04234

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N2-({[(4-Bromophenyl)Methyl]Oxy}Carbonyl)-N1-[(1s)-1-Formylpentyl]-L-Leucinamide

$$$$


definition_checksum: 386d9d9e897ead106071c2d3baab320a
format: sdf
definition:
  Mrv0541 02231217322D          

  9  8  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  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>
DB04235

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=ROFNJLCLYMMXCT-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.406634886913622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
131.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-aminohexanoic acid

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-1.9467085114758358

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MASS>
131.1729

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.699982253279385

> <JCHEM_PKA_STRONGEST_BASIC>
10.472673568937424

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
34.400600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04235

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Amino Hexanoic Acid

$$$$


definition_checksum: 35af9d9e422b834d157f5f17cfa77429
format: sdf
definition:
  Mrv0541 02231217322D          

 14 15  0  0  1  0            999 V2000
   -0.4752   -1.7084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  6 14  4  0  0  0  0
  9 14  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04236

> <SMILES>
N[C@@H](CO)Cc1cnc2ccccc12

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,14H,5,7,12H2/t9-/m1/s1

> <INCHI_KEY>
InChIKey=LNCFQEJIKIINLX-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.62739361414325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
189.102788048

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-3-(indol-3-yl)propan-1-ol

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.586120867666667

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
189.2337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.116286561086973

> <JCHEM_PKA_STRONGEST_BASIC>
9.27642281748362

> <JCHEM_POLAR_SURFACE_AREA>
59.14

> <JCHEM_REFRACTIVITY>
54.82720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(indol-3-yl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04236

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol

$$$$


definition_checksum: eb6c29c0d6d9c0be5abf76eeb102ac3f
format: sdf
definition:
  Mrv0541 02231217322D          

 11 10  0  0  0  0            999 V2000
   -0.4050   -2.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -2.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -4.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -0.1311    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04237

> <SMILES>
NC(CCO)(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2

> <INCHI_KEY>
InChIKey=GKODZWOPPOTFGA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.906140549788677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
163.120843415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H17NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-2.532349900666667

> <ALOGPS_LOGS>
0.25

> <JCHEM_MASS>
163.2148

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.915547807473473

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.438239526805653

> <JCHEM_PKA_STRONGEST_BASIC>
9.633815003996567

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
42.951699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-(2-hydroxyethyl)pentane-1,5-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04237

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tris(Hydroxyethyl)Aminomethane

$$$$


definition_checksum: 3ee6a00091302e03fe1048b0ce14d5bc
format: sdf
definition:
  Mrv0541 02231217322D          

 36 39  0  0  1  0            999 V2000
   -1.2375    3.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4750   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.2079    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
  9 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  2  0  0  0  0
 12 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  2  0  0  0  0
  4 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04238

> <SMILES>
NC(=N)C1=CC=CC(C[C@@H](NS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C(=O)N2CCCC[C@@H]2C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23-/m1/s1

> <INCHI_KEY>
InChIKey=GNANSBQAIRJZPA-DHIUTWEWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.28381366881828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
508.178040716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H28N4O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.9513206596204864

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
508.589

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.019778824737726

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.306874709951565

> <JCHEM_PKA_STRONGEST_BASIC>
11.471686007383802

> <JCHEM_POLAR_SURFACE_AREA>
153.64999999999998

> <JCHEM_REFRACTIVITY>
146.02030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04238

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid

$$$$


name: KMB
definition_checksum: 6761442bb05801ca1aa9b0be7dc447a6
format: sdf
definition:
KMB
  Mrv0541 02231217322D          

 22 24  0  0  0  0            999 V2000
   -1.3486   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -2.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238   -1.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -2.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    1.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    1.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    2.2760    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
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04239

> <SMILES>
NCC1=CC(CSC2=CC=CC=C2)=C2N=C(N)NC(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)

> <INCHI_KEY>
InChIKey=CBFXRTSHUMEYKQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.54128277381239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
312.104481844

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.8717423616666662

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
312.389

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.392187185395581

> <JCHEM_PKA_STRONGEST_BASIC>
9.213127398662738

> <JCHEM_POLAR_SURFACE_AREA>
93.5

> <JCHEM_REFRACTIVITY>
92.0828

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(aminomethyl)-8-[(phenylsulfanyl)methyl]-3H-quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-6-Aminomethyl-8-Phenylsulfanylmethyl-3h-Quinazolin-4-One

$$$$


definition_checksum: 475c107eddf9faee085f60a77e075530
format: sdf
definition:
  Mrv0541 02231217322D          

 31 33  0  0  1  0            999 V2000
   -4.9500   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3000   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.7605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8875    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.0974    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04240

> <SMILES>
CC[C@@H](C)C1=C(O)C2=C(O)C3=C(C[C@H](CC3=O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1

> <INCHI_KEY>
InChIKey=XGORHSPGULYMCV-HHYQQTLHSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.14827113048055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
430.199153314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H30O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-7-[(2R)-butan-2-yl]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1,2,3,4-tetrahydroanthracen-1-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.7152156836666665

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
430.4908

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.029641147838682

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.87229131436554

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0884256024141736

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
116.22159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DXA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Hydro-1-Oxy-3,4-Hydro-3-(1-Methoxy-2-Oxy-3,4-Dihydroxypentyl)-8,9-Dihydroxy-7-(Sec-Butyl)-Anthracene

$$$$


definition_checksum: 8e8befc20677abb37726cf2b5310ac4f
format: sdf
definition:
  Mrv0541 02231217322D          

 22 22  0  0  0  0            999 V2000
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   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
    4.9204    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04241

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CNC(C)(C)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)

> <INCHI_KEY>
InChIKey=NHGDGJKONAZETF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.752234497638785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
334.092987484

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19N2O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.77814634934061

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
334.2622

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9568540970396828

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0597059479988653

> <JCHEM_PKA_STRONGEST_BASIC>
9.938354227155648

> <JCHEM_POLAR_SURFACE_AREA>
149.21

> <JCHEM_REFRACTIVITY>
76.70209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04241

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Pyridoxyl-2-Methylalanine-5-Phosphate

$$$$


definition_checksum: cdd3b0d6819e2cf8d8c227e207d76f61
format: sdf
definition:
  Mrv0541 02231217332D          

 10 10  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04242

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

> <INCHI_KEY>
InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.939727468110728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
138.031694058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.3272634023333332

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MASS>
138.1207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.67428543984855

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.379964053135935

> <JCHEM_PKA_STRONGEST_BASIC>
-6.063011046171021

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.2951

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04242

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P-Hydroxybenzoic Acid

$$$$


definition_checksum: 04f9f1fcd5a4bc86c3f7547aa0e92fe7
format: sdf
definition:
  Mrv0541 02231217332D          

 22 23  0  0  1  0            999 V2000
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  1  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04243

> <SMILES>
CC1=CN([C@@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7+,9+/m0/s1

> <INCHI_KEY>
InChIKey=IGWHDMPTQKSDTL-XZMZPDFPSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.453653017158054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
338.0515166

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N2O9P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-2.143257683666666

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
338.2079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2512352481152025

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.225502724716173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543253898975

> <JCHEM_POLAR_SURFACE_AREA>
165.86

> <JCHEM_REFRACTIVITY>
67.7956

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04243

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Methyluridine 5'-Monophosphate

$$$$


definition_checksum: c024ee8cc78640efa66d70b18732063f
format: sdf
definition:
  Mrv0541 02231217332D          

 34 36  0  0  1  0            999 V2000
    1.4708   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -3.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8487   -3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -4.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -2.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303   -2.5894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6321   -1.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174   -2.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -2.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812   -3.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2388   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956   -0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2685   -0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397   -1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -4.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -3.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  5 23  1  1  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
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04244

> <SMILES>
CC(C)C[C@@H](C(=O)NC[C@H](O)CNS(=O)(=O)C1=CC=CC=N1)C1=CC=CC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24+/m0/s1

> <INCHI_KEY>
InChIKey=YCDHZDINQZLSRR-BJKOFHAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.213040185009504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
481.203527185

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H31N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S)-2-hydroxy-3-(pyridine-2-sulfonamido)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.7719734930000004

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MASS>
481.607

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.306063428247374

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.86354906222886

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8288708831793791

> <JCHEM_POLAR_SURFACE_AREA>
108.39

> <JCHEM_REFRACTIVITY>
132.8085

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S)-2-hydroxy-3-(pyridine-2-sulfonamido)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04244

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-(3-Biphenyl)-4-Methylvaleryl)]Amino-3-(2-Pyridylsulfonyl)Amino-2-Propanone

$$$$


definition_checksum: 3fe3aa8607a0aa0b2a13a80145ae962e
format: sdf
definition:
  Mrv0541 02231217332D          

 12 12  0  0  1  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04245

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/t8-,10+/m0/s1

> <INCHI_KEY>
InChIKey=SMZUMFSKQVVOOV-WCBMZHEXSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.888691196060257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-3-amino-4-phenylbutan-2-ol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.1739155396666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.916754985345577

> <JCHEM_PKA_STRONGEST_BASIC>
9.466157037362995

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
49.66770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-amino-4-phenylbutan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04245

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hydroxy-3-Amino-4-Phenyl Butane

$$$$


definition_checksum: 8f8e4aac133704d9cdcb4716cd98f225
format: sdf
definition:
  Mrv0541 02231217332D          

 28 31  0  0  0  0            999 V2000
   -1.8212   -3.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  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
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 19 24  4  0  0  0  0
 24 25  4  0  0  0  0
 17 25  4  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  14  -1  28   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04246

> <SMILES>
NCCC1=CC(C2=CC=CC=C2)=C([O-])C(=C1)c1nc2ccc(cc2n1)C(N)=[NH2+]

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33746163434485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
370.166785287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}-4-(2-aminoethyl)-6-phenylbenzen-1-olate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
2.802299601770467

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
370.4271

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.566698357657454

> <JCHEM_PKA_STRONGEST_BASIC>
10.795289178213682

> <JCHEM_POLAR_SURFACE_AREA>
126.47

> <JCHEM_REFRACTIVITY>
142.86490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}-4-(2-aminoethyl)-6-phenylbenzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04246

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_23653

$$$$


definition_checksum: 417c4e63e8dd59293764099e408ca900
format: sdf
definition:
  Mrv0541 02231217332D          

 34 36  0  0  1  0            999 V2000
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 12 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  6  0  0  0
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04248

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6+,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1

> <INCHI_KEY>
InChIKey=FYGDTMLNYKFZSV-BYLHFPJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
47.45777385866399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
504.169034976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32O16

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-6.474210509333335

> <ALOGPS_LOGS>
0.04

> <JCHEM_MASS>
504.4371

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.96130612207531

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.215222724145232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.75000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cellotriose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04248

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-1,4-Galactotrioside

$$$$


definition_checksum: fb62a9a0ab9d3bcc2114ac07c353f6c2
format: sdf
definition:
  Mrv0541 02231217332D          

 43 50  0  0  1  0            999 V2000
    0.9165   -1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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  0  0  0  0  0  0  0  0  0  0  0
    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4809    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    2.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.4746    0.0000 N   0  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
    2.7605   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    0.0000    0.0000 Zn  0  0  2  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
    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
    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
    5.9893   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    4.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818    5.5313    0.0000 O   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
  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
  4  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 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  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
 29 28  1  1  0  0  0
  9 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 21 30  1  0  0  0  0
 25 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 36 42  2  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04249

> <SMILES>
C\C=C1\C(C)=C2C=C3N4C(=CC5=C(CCC(O)=O)C(C)=C6C=C7N8C(C=C1N2[Zn@]48N56)=C(C)\C7=C\C)C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7-,22-8-,26-13-,29-14-,30-15-,31-16-;

> <INCHI_KEY>
InChIKey=OSHBEULYPOLYCE-STIJKOADSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
69.971066376929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
626.187152174

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H34N4O4Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,10Z,15Z)-20-(2-carboxyethyl)-10,15-diethylidene-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
-0.11959472187026995

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MASS>
628.067

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7492945837077767

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.150326858317747

> <JCHEM_PKA_STRONGEST_BASIC>
9.109792526703865

> <JCHEM_POLAR_SURFACE_AREA>
89.25

> <JCHEM_REFRACTIVITY>
174.10350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc substituted heme C

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04249

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zinc Substituted Heme C

$$$$


definition_checksum: 7f445e6c6d91bc5476bbb5367b40a49c
format: sdf
definition:
  Mrv0541 02231217332D          

 12 11  0  0  0  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
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04250

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1

> <INCHI_KEY>
InChIKey=AWBGQVBMGBZGLS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.73969867649336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
190.126559957

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H20NOS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(butanoylsulfanyl)ethyl]trimethylazanium

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-2.581095157805079

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
190.326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-6.070412882084052

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
67.07230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrylthiocholine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04250

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Butyrylthiocholine

$$$$


definition_checksum: fb82f7f330d75cafa9ac4d6205305cb4
format: sdf
definition:
  Mrv0541 02231217332D          

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

> <DATABASE_ID>
DB04251

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O3P/c1-3(2)6-7(4)5/h3,7H,1-2H3,(H,4,5)

> <INCHI_KEY>
InChIKey=JGFMNFBZRAISGQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.884334080971922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
124.028930666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H9O3P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
0.033700000000000285

> <ALOGPS_LOGS>
0.44

> <JCHEM_MASS>
124.0755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1695615039597467

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
26.2218

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Monoisopropyl Ester Phosphonic Acid Group

$$$$


definition_checksum: fe1f87db09d4ae297804a3b27810f351
format: sdf
definition:
  Mrv0541 02231217332D          

 12 11  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    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  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04252

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=HLKXYZVTANABHZ-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.723989238645803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
176.043321376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H8N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(carbamoylamino)butanedioic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.7352221553333331

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
176.1274

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.2526016307709105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.333225520739885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.589637248709309

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
34.653200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamoyl-L-aspartate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Carbamoyl-L-Aspartate

$$$$


name: CB1
definition_checksum: b2ba469a4aca7071d0f53ea9736768ae
format: sdf
definition:
CB1
  Mrv0541 02231217332D          

 18 19  0  0  0  0            999 V2000
    1.0371    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -0.5693    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4661   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.3943    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3227   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.0807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.9057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3918    2.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    2.3182    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  5  6  2  0  0  0  0
  5 13  1  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
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  4   7   1   9  -1  16   1  18  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04253

> <SMILES>
NC(=O)C1=CC(N2CC2)=C(C=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)

> <INCHI_KEY>
InChIKey=WOCXQMCIOTUMJV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.5563622021431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
252.049469386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8N4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(aziridin-1-yl)-2,4-dinitrobenzamide

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.6403734043333335

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
252.1836

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.291113210200782

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4858433476278665

> <JCHEM_POLAR_SURFACE_AREA>
137.73999999999998

> <JCHEM_REFRACTIVITY>
62.245400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tretazicar

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04253

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CB1954

$$$$


name: PUX
definition_checksum: 5ebc774520481b532051a08190730f5e
format: sdf
definition:
PUX
  Mrv0541 02231217332D          

 25 28  0  0  0  0            999 V2000
    0.1965    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -0.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.7877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    0.0732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991   -0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -1.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470   -1.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -1.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    0.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    1.5022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04254

> <SMILES>
CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=C(F)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)

> <INCHI_KEY>
InChIKey=ARWHTQLGMWHTAZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.17971555490162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
343.14445305

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18FN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.2181614660000006

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
343.3555

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.675948873485112

> <JCHEM_PKA_STRONGEST_BASIC>
1.0251434197794336

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
91.1627

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoropurin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04254

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine

$$$$


definition_checksum: 327ae3cb8d980385c6ffb302ba0333fb
format: sdf
definition:
  Mrv0541 02231217332D          

 46 49  0  0  1  0            999 V2000
    8.9296   -2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440   -2.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0730   -2.5883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7874   -2.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -2.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -3.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164   -2.1758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2164   -1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874    1.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5019    1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164    1.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2164    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309   -2.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9309   -3.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6453   -2.1758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6453   -1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -2.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3598   -3.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -5.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   -5.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0743   -1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7887   -2.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -2.1758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5894   -1.3554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9764   -0.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3964   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8089   -1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6159   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8708   -2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3188   -3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5118   -3.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2569   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0730   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874   -3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -3.8258    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  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 34 43  1  0  0  0  0
 38 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04255

> <SMILES>
CNC(=O)[C@@H](NC(=O)[C@@H](OCC1=CC=CC=C1)[C@H](O)[C@@H](O)[C@H](OCC1=CC=CC=C1)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28-,29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
InChIKey=VZNNJZGVQVNHCM-QRAMLNDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
68.34080256149048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
633.305015367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H43N3O8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.023966349

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
633.7312

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.335453858132603

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.784919018429864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.074526946851493

> <JCHEM_POLAR_SURFACE_AREA>
166.45000000000002

> <JCHEM_REFRACTIVITY>
170.15170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inhibitor bea388

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04255

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Bea388

$$$$


definition_checksum: a26d715254395a47eb49ed7765e12958
format: sdf
definition:
  Mrv0541 02231217332D          

 15 15  0  0  1  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04256

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=DNCAZYRLRMTVSF-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.29398838958836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
209.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-1-amino-1-carboxyethyl]benzoic acid

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-1.443694332436747

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
209.1986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.897651727063027

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.463072319966602

> <JCHEM_PKA_STRONGEST_BASIC>
9.104856139639033

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
52.33080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R)-1-amino-1-carboxyethyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04256

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1-Amino-1-Carboxy-Ethyl)-Benzoic Acid

$$$$


definition_checksum: 871d475b90e26d552e5ced18accf38e0
format: sdf
definition:
  Mrv0541 02231217332D          

 18 17  0  0  0  0            999 V2000
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04257

> <SMILES>
CCCCCC\C=C\CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+

> <INCHI_KEY>
InChIKey=SECPZKHBENQXJG-BQYQJAHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.37275717171883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
254.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H30O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-hexadec-9-enoic acid

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
5.894661121

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MASS>
254.4082

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
78.20019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmitoleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04257

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Palmitoleic Acid

$$$$


definition_checksum: 410afad44da785f025f0fd26a384b1ed
format: sdf
definition:
  Mrv0541 02231217332D          

 33 35  0  0  1  0            999 V2000
   -4.0002   -0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -2.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127   -0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.4271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4944    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  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  6  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04258

> <SMILES>
CCC(O)(CC)\C=C\C=C\[C@@H](C)[C@H]1CC[C@@H]2\C(CCC[C@@]12C)=C/C=C1/C[C@H](O)C[C@@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13-,24-14-/t21-,25+,26-,27-,28-,29+/m1/s1

> <INCHI_KEY>
InChIKey=LVLLALCJVJNGQQ-ZCPUWASBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.609025742359705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
454.344695338

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H46O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5Z)-5-{2-[(1R,3aR,4Z,7aS)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.272418598333335

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
454.6844

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.288747760728633

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.392873609816359

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0409781275208037

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
142.2607

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seocalcitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04258

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Seocalcitol

$$$$


definition_checksum: c82d3ba44302fa5918403046800b008a
format: sdf
definition:
  Mrv0541 02231217332D          

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

> <DATABASE_ID>
DB04259

> <SMILES>
CN1CN([C@@H]2O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=ZMWJGXGSWZFZPJ-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.46725636415058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
379.089299089

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N5O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-2.930853195743655

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
379.2631

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2555307343134565

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2159674590351166

> <JCHEM_PKA_STRONGEST_BASIC>
4.223140312431196

> <JCHEM_POLAR_SURFACE_AREA>
190.41000000000003

> <JCHEM_REFRACTIVITY>
90.26099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04259

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7n-Methyl-8-Hydroguanosine-5'-Monophosphate

$$$$


definition_checksum: be4ebce234f064df0c2a247ba6f34462
format: sdf
definition:
  Mrv0541 02231217332D          

 22 23  0  0  0  0            999 V2000
   -4.7584    4.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    3.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    3.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760    2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6764    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    2.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713    2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992    1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.8196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    2.4213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    1.8186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    2.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    1.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    2.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    2.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    2.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315    3.5236    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
  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04260

> <SMILES>
NC1=NC2=C(N=CN2CCCCC(F)(F)P(O)(O)=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)

> <INCHI_KEY>
InChIKey=JANQQPWTLXUSCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.386340089968005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
337.075146883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14F2N5O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.6355602117365962

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
337.2198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.211159398898947

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5338066375179906

> <JCHEM_PKA_STRONGEST_BASIC>
1.536699485985403

> <JCHEM_POLAR_SURFACE_AREA>
142.82999999999998

> <JCHEM_REFRACTIVITY>
72.92759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-amino-6-oxo-1H-purin-9-yl)-1,1-difluoropentylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04260

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(5,5-Difluoro-5-Phosphonopentyl)Guanine

$$$$


definition_checksum: d679b4d09bb3011122ee77201cd19fc9
format: sdf
definition:
  Mrv0541 02231217332D          

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

> <DATABASE_ID>
DB04261

> <SMILES>
NC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)

> <INCHI_KEY>
InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.678537514102681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
61.016378345

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
CH3NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.5568912479999999

> <ALOGPS_LOGS>
0.79

> <JCHEM_MASS>
61.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9193795751141347

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
11.3204

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04261

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbamic Acid

$$$$


definition_checksum: c3037b6f4277cbbdcc3d1f9c9f8cd0e3
format: sdf
definition:
  Mrv0541 02231217332D          

 27 28  0  0  1  0            999 V2000
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    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
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 10 27  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04262

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(O)=C(CCC(O)=O)N=C2C(=O)NC(=O)N=C12

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

> <INCHI_KEY>
InChIKey=ZUXCIPRCLKZSHS-NYNCVSEMSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.42137473270379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
386.107378194

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N4O9

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-3.1624398713333335

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
386.3141

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.943881061209164

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.705561869007961

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788089455508

> <JCHEM_POLAR_SURFACE_AREA>
212.57999999999998

> <JCHEM_REFRACTIVITY>
95.25029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{7-hydroxy-2,4-dioxo-8-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pteridin-6-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04262

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(7-Hydroxy-8-Ribityllumazine-6-Yl) Propionic Acid

$$$$


definition_checksum: cc5498e8910d7d16621040474fccc03b
format: sdf
definition:
  Mrv0541 02231217332D          

 34 36  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
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9597   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -0.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
  6 12  1  1  0  0  0
 13 12  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
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 23 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
 21 31  1  0  0  0  0
 31 32  1  6  0  0  0
 19 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04263

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1

> <INCHI_KEY>
InChIKey=BRZYSWJRSDMWLG-IITTXYGFSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
50.77003175432859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
496.27444352

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H40N4O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3S,4S,5R,6S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-5.300846420333334

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
496.5524

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.915861636790826

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.420779456066622

> <JCHEM_PKA_STRONGEST_BASIC>
9.790481633074313

> <JCHEM_POLAR_SURFACE_AREA>
248.38999999999996

> <JCHEM_REFRACTIVITY>
114.00360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R)-2-{[(1R,2R,3S,4R,6S)-4,6-diamino-3-{[(2S,3S,4S,5R,6S)-3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04263

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
G418

$$$$


definition_checksum: faa8e025dcc389605ef032b1b316683c
format: sdf
definition:
  Mrv0541 02231217332D          

 35 37  0  0  1  0            999 V2000
  -12.1460   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 O   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
   -9.2881    1.2375    0.0000 C   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
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 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
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 N   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
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    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
  -10.7171   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
 11 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  8 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  2  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04264

> <SMILES>
NC1=NC(O)=C2C=C(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1

> <INCHI_KEY>
InChIKey=DAOQLLQRJAXMGY-PBHICJAKSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.999369378935285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
482.1437637

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22N4O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.719988676362684

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
482.4428

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.639373211031639

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.11419104188676

> <JCHEM_PKA_STRONGEST_BASIC>
2.033652761855485

> <JCHEM_POLAR_SURFACE_AREA>
213.02999999999997

> <JCHEM_REFRACTIVITY>
121.66339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04264

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(10R)-10-Formyl-5,8,10-Trideazafolic Acid

$$$$


definition_checksum: d1cf799c5fe6c71acf1d47bd23083bf7
format: sdf
definition:
  Mrv0541 02231217342D          

 21 21  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 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
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 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  2  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 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
    2.0572    1.7262    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04265

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m1/s1

> <INCHI_KEY>
InChIKey=SQVRNKJHWKZAKO-LLYCPFJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.08558842185637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
309.105981211

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19NO9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S,6S)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.5639375190000004

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MASS>
309.2699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.107002534745776

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9967961479730394

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37947152477492263

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
63.781400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-sialic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04265

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-Sialic Acid

$$$$


definition_checksum: a7faed2a95c3c83bb6d69ad187ad4f36
format: sdf
definition:
  Mrv0541 02231217342D          

 27 27  0  0  1  0            999 V2000
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    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  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04266

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CNC1=NC(O)=NC(O)=C1CCCCCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11+/m0/s1

> <INCHI_KEY>
InChIKey=BMATWAHJJFXMFA-HBNTYKKESA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39522167591282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
411.140665957

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H26N3O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(2,4-dihydroxy-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}pyrimidin-5-yl)pentyl]phosphonic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-1.6016133950000002

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
411.3447

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.2925152142971

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8142207572363365

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2657201661376386

> <JCHEM_POLAR_SURFACE_AREA>
216.71999999999997

> <JCHEM_REFRACTIVITY>
96.04509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,4-dihydroxy-6-{[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino}pyrimidin-5-yl)pentylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(6-D-Ribitylamino-2,4-Dihydroxypyrimidin-5-Yl)-1-Pentyl-Phosphonic Acid

$$$$


definition_checksum: 38c27622defdc7182fc15743c8a3282f
format: sdf
definition:
  Mrv0541 02231217342D          

 12 12  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04267

> <SMILES>
OC(=O)C1=CC=CC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

> <INCHI_KEY>
InChIKey=WJJMNDUMQPNECX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.571938589663489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
167.021857653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.8424398563333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
167.1189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.991217267638345

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.240665380380044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4986114606290792

> <JCHEM_POLAR_SURFACE_AREA>
87.49000000000001

> <JCHEM_REFRACTIVITY>
37.6695

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipicolinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04267

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dipicolinic Acid

$$$$


definition_checksum: ac250fcf4db5bb0b01edfa89efc3d55c
format: sdf
definition:
  Mrv0541 02231217342D          

 55 59  0  0  1  0            999 V2000
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -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  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  1  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
   -4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  1  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
  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
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
 30 41  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
 23 47  1  0  0  0  0
 47 48  1  1  0  0  0
 21 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  1  0  0  0  0
 16 54  1  0  0  0  0
 54 55  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04268

> <SMILES>
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC3=CC=C4C(C)=CC(=O)OC4=C3)O[C@H]2CO)O[C@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+,33-,34-/m0/s1

> <INCHI_KEY>
InChIKey=BNYGKUQXGBVTRE-JWEWQUBASA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
77.32471601713783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
785.285461715

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H47N3O18

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-6-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-4.8946560670000006

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
785.7463

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.026308361421432

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.607191053665561

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813346293221326

> <JCHEM_POLAR_SURFACE_AREA>
310.5899999999999

> <JCHEM_REFRACTIVITY>
178.08640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4S,5R,6S)-2-{[(2S,3S,4R,5R,6S)-5-acetamido-6-{[(2S,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04268

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylumbelliferyl Chitotriose

$$$$


definition_checksum: f7d991f2e4d2690a270ebfe285900d6e
format: sdf
definition:
  Mrv0541 02231217342D          

 53 56  0  0  1  0            999 V2000
   -0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -3.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3339   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687   -3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -3.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   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
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -3.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947   -2.0939    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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  2  0  0  0  0
 19 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04269

> <SMILES>
NC(=N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C/[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C1=O)NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-/t24-,26+,27+,28-,29-/m0/s1

> <INCHI_KEY>
InChIKey=CDWXSPKJKIUEQF-AOLOITIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
75.01964119030438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
731.339109461

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C36H45N9O8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,7R,10R,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]formamide

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-1.3554153898882626

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
731.798

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.46676797975527

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498418162801489

> <JCHEM_PKA_STRONGEST_BASIC>
11.93945996944124

> <JCHEM_POLAR_SURFACE_AREA>
265.01

> <JCHEM_REFRACTIVITY>
202.63989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclotheonamide A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04269

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclotheonamide A

$$$$


name: YPA
definition_checksum: efbab2665a8543ef4a23dec82786f9ba
format: sdf
definition:
YPA
  Mrv0541 02231217342D          

 31 34  0  0  0  0            999 V2000
    3.8204    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    1.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -2.0472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2379   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -2.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -1.7552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  1  0  0  0
 24 31  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04270

> <SMILES>
[H][C@@](CC1=CC=C(OCCN2C3=C(C=CC=C3)C3=C2C=CC=C3)C=C1)(OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1

> <INCHI_KEY>
InChIKey=WUZIMDSVRIBNNI-DEOSSOPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.44479639926284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
403.178358293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H25NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-{4-[2-(9H-carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.169796853999999

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
403.4703

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.729526282001307

> <JCHEM_PKA_STRONGEST_BASIC>
-4.124302218919743

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
115.82169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{4-[2-(carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04270

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-3-(4-(2-Carbazol-9-Yl-Ethoxy)-Phenyl)-2-Ethoxy-Propionic Acid

$$$$


name: DEE
definition_checksum: 83f7714784915f67e31ddf3124acf764
format: sdf
definition:
DEE
  Mrv0541 02231217342D          

 12 12  0  0  0  0            999 V2000
    0.9929   -0.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    0.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -2.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -0.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -1.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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 12  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04271

> <SMILES>
CCOC(=O)C1=C(C)NN=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)

> <INCHI_KEY>
InChIKey=BCKARVLFIJPHQU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.796078789840188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
168.089877638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.9686462186666676

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MASS>
168.1931

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.079419207125088

> <JCHEM_PKA_STRONGEST_BASIC>
2.5184499268845366

> <JCHEM_POLAR_SURFACE_AREA>
54.980000000000004

> <JCHEM_REFRACTIVITY>
46.26049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3,5-dimethyl-2H-pyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04271

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester

$$$$


name: LY1
definition_checksum: 98dfb90ea1cba74ab6ae13d5cb604a12
format: sdf
definition:
LY1
  Mrv0541 02231217342D          

 13 14  0  0  0  0            999 V2000
    0.4514    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    0.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    0.8311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    1.6561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  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  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04273

> <SMILES>
ClC1=CC=C2CCCNCC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2

> <INCHI_KEY>
InChIKey=IADAQXMUWITWNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.68854412886303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
215.026854771

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11Cl2N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.2241411696666664

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
216.107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.83636299577689

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
56.82620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04273

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine

$$$$


definition_checksum: 307d9a0250b11409065686514534507f
format: sdf
definition:
  Mrv0541 02231217342D          

 18 20  0  0  1  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04274

> <SMILES>
OC1=CC=C2C(=O)C[C@H](OC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1

> <INCHI_KEY>
InChIKey=SWAJPHCXKPCPQZ-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37203880626734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
240.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.792238693666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
240.254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.004204874397633

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.797975509382687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.939949415557032

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
67.32800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,4'-dideoxyflavanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04274

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,4'-Dideoxyflavanone

$$$$


name: ASE
definition_checksum: 2404097426e4f9f170f0bb2fa3781e18
format: sdf
definition:
ASE
  Mrv0541 02231217342D          

 16 17  0  0  0  0            999 V2000
   -2.1330    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -1.3613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -1.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04275

> <SMILES>
CC(=O)NCCC1=CNC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)

> <INCHI_KEY>
InChIKey=MVAWJSIDNICKHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.59499459497761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
218.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.0017187313333336

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MASS>
218.2518

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.203898278676185

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.55651859180849

> <JCHEM_PKA_STRONGEST_BASIC>
-0.941004412188848

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
61.7976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylserotonin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04275

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetyl Serotonin

$$$$


definition_checksum: e3825205e2dcc20cbd589281973ccc50
format: sdf
definition:
  Mrv0541 02231217342D          

 25 24  0  0  1  0            999 V2000
   10.9974    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    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  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  CHG  1  25   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04276

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1

> <INCHI_KEY>
InChIKey=QPQNJAXBPHVASB-QWRGUYRKSA-O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.42950020775399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
360.224694095

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H30N5O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[amino({4-[(2S)-2-[(2S)-3-carboxy-2-hydroxypropanamido]-4-methylpentanamido]butyl}amino)methylidene]azanium

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-3.177761269160421

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
360.4292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.468994876779185

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9450918679609916

> <JCHEM_PKA_STRONGEST_BASIC>
11.882362071144358

> <JCHEM_POLAR_SURFACE_AREA>
179.37

> <JCHEM_REFRACTIVITY>
101.5395

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino({4-[(2S)-2-[(2S)-3-carboxy-2-hydroxypropanamido]-4-methylpentanamido]butyl}amino)methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[N-[1-Hydroxycarboxyethyl-Carbonyl]Leucylamino-Butyl]-Guanidine

$$$$


definition_checksum: 2fc1f7554430133133013752011a791b
format: sdf
definition:
  Mrv0541 02231217342D          

 16 15  0  0  1  0            999 V2000
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  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  1  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
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04277

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1

> <INCHI_KEY>
InChIKey=GSXOAOHZAIYLCY-PBXRRBTRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
20.6862670174311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
260.029718526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O9P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-3.3905979233333325

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MASS>
260.1358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.516697437637294

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4909754207196326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3276329057572926

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
48.4347

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04277

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fructose -6-Phosphate

$$$$


definition_checksum: 303c617ad73b5cd46fa77d60a38173ec
format: sdf
definition:
  Mrv0541 02231217342D          

 27 27  0  0  1  0            999 V2000
    3.5202   -0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -1.3857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0069   -1.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -0.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838   -2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -3.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -2.0525    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
   -1.4844   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -0.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7411   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -2.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -1.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4716   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8832   -0.7189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04278

> <SMILES>
C[C@H](NC(=O)CNC(=O)[C@@H](NC(N)=N)C1CCCCC1)C(=O)NCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14-/m0/s1

> <INCHI_KEY>
InChIKey=YLLNYDDZOMCFDE-FZMZJTMJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.87867472419323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
400.22565961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H32N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{2-[(2S)-2-carbamimidamido-2-cyclohexylacetamido]acetamido}-N-(3-sulfanylpropyl)propanamide

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-0.32412054377138017

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
400.539

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.610820589852946

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.16205063880797

> <JCHEM_PKA_STRONGEST_BASIC>
11.40619642044965

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
116.21439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[(2S)-2-carbamimidamido-2-cyclohexylacetamido]acetamido}-N-(3-sulfanylpropyl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(2-Cyclohexyl-2-Guanidino-Acetylamino)-Acetylamino]-N-(3-Mercapto-Propyl)-Propionamide

$$$$


definition_checksum: 998bc25eae272090a7d35f918f8705b7
format: sdf
definition:
  Mrv0541 02231217342D          

 12 11  0  0  1  0            999 V2000
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04279

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=RNQHMTFBUSSBJQ-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.42938262797605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
176.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.1609326116666665

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MASS>
176.1672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.519667331107795

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6770578154838125

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015599488752675

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
38.5993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropylmalic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04279

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Isopropylmalic Acid

$$$$


definition_checksum: 85344aec34404d84ba70e455204876e7
format: sdf
definition:
  Mrv0541 02231217342D          

 20 21  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  2  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
   -1.0034    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.9479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.4630    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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04280

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=ILSIYJVILUIVPM-VGRMVHKJSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.03453811952861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
310.056601978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N2O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-1.9344694753333327

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
310.1978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2585610650906505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327575074404313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240343719470925

> <JCHEM_POLAR_SURFACE_AREA>
148.79

> <JCHEM_REFRACTIVITY>
62.8035

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,5R)-3-hydroxy-5-[(4S)-4-hydroxy-2-oxo-3,4-dihydropyrimidin-1-yl]oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
((2r,3s,5r)-3-Hydroxy-5-(4-Hydroxy-2-Oxo-3,4-Dihydropyrimidin-1(2h)-Yl)-Tetrahydrofuran-2-Yl)Methyldihydrogen Phosphate

$$$$


name: AFI
definition_checksum: fcb58acb2661aa7d19e4d02212647ed2
format: sdf
definition:
AFI
  Mrv0541 02231217342D          

 26 29  0  0  0  0            999 V2000
    1.5870   -0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288   -2.4026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04281

> <SMILES>
OC1=C(O)C(=C2CCC(CC2)C2=CC=C(Cl)C=C2)C(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2/b19-15-

> <INCHI_KEY>
InChIKey=HKIDMHSZRQSXJE-CYVLTUHYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36922233934149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
366.102272181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H19ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-1,2-dihydronaphthalen-1-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.553660967

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MASS>
366.837

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.023387189916646

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.367193651302962

> <JCHEM_PKA_STRONGEST_BASIC>
-5.829376977086889

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
105.01050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04281

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone

$$$$


definition_checksum: b7c69752547d4298ce8918631ccf6588
format: sdf
definition:
  Mrv0541 02231217342D          

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

> <DATABASE_ID>
DB04282

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

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

> <INCHI_KEY>
InChIKey=ZCXUVYAZINUVJD-QZABAPFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.554521093080732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
182.059051667

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11FO5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.041447444

> <ALOGPS_LOGS>
0.15

> <JCHEM_MASS>
182.1469

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.61929948604601

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.021988699609969

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810913523790887

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04282

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Deoxy-2fluoro-Glucose

$$$$


definition_checksum: 774c30e07b47c3b4c2c9aeee676a8668
format: sdf
definition:
  Mrv0541 02231217342D          

 11 12  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  1  0  0  0  0
  4  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  2 11  4  0  0  0  0
  7 11  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04283

> <SMILES>
Oc1nc(Br)nc2ncnc12

> <INCHI_IDENTIFIER>
InChI=1S/C5H2BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H,8,9,10,11)

> <INCHI_KEY>
InChIKey=OIHFYVJMRVHWJI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.113013557989976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
212.941198353

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H2BrN4O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromopurin-6-ol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.2330280956666666

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
214

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.838177325014332

> <JCHEM_PKA_STRONGEST_BASIC>
-2.924354695318438

> <JCHEM_POLAR_SURFACE_AREA>
71.79

> <JCHEM_REFRACTIVITY>
42.714499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-6-hydroxy-purine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04283

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Bromo-6-Hydroxy-Purine

$$$$


definition_checksum: cbe81dcde496d3bd8df1b5d44b14f48e
format: sdf
definition:
  Mrv0541 02231217342D          

 10 10  0  0  1  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04284

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m1/s1

> <INCHI_KEY>
InChIKey=CMUNUTVVOOHQPW-ZCFIWIBFSA-O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.411785603245898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.102453697

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C7H14NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-carboxy-1,1-dimethylpyrrolidin-1-ium

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-3.8764300881384117

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MASS>
144.1916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.258526077274334

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.272600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proline betaine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04284

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Proline Betaine

$$$$


definition_checksum: f7c625adbc9d20a824ec9350a7ef3686
format: sdf
definition:
  Mrv0541 02231217342D          

 42 47  0  0  1  0            999 V2000
   -4.7534    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.8744    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    2.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    3.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    1.7474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    2.5724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4534    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -2.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -2.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -2.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -3.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  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
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
   -3.5159    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.7310    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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  1  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 35 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
 34 40  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  2  0  0  0  0
  8 42  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04285

> <SMILES>
C(=C/C1=CC=CC=C1)\C[C@](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)(C1=NC2=C(C=CC=C2)S1)N1N=NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m0/s1

> <INCHI_KEY>
InChIKey=GBLDYRVJENYQNH-GHGCAVAYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
59.58620185237022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
602.135304298

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H25F2N4O3PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(2S,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.8401374575654215

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MASS>
602.591

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.0201166736514784

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7208858984964279

> <JCHEM_PKA_STRONGEST_BASIC>
2.0201166736514784

> <JCHEM_POLAR_SURFACE_AREA>
101.13

> <JCHEM_REFRACTIVITY>
169.77009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S,4E)-2-(1,3-benzothiazol-2-yl)-2-(1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04285

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid

$$$$


definition_checksum: 92f586ec6abdffc5d1acd95a79813bd0
format: sdf
definition:
  Mrv0541 02231217352D          

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

> <DATABASE_ID>
DB04286

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
InChIKey=SRBFZHDQGSBBOR-TXICZTDVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.22950560128355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
150.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.302204276

> <ALOGPS_LOGS>
0.91

> <JCHEM_MASS>
150.1299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.786263151759016

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.310624247742409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265718350182684

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.9609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-D-ribopyranose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04286

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-D-Ribopyranose

$$$$


definition_checksum: 17a97f855e5ef34398889bf36496457c
format: sdf
definition:
  Mrv0541 02231217352D          

 36 38  0  0  1  0            999 V2000
    1.1526   -5.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -4.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -7.5604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1526   -8.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -8.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -7.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -5.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -5.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -7.7892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -6.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -7.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6734   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 21  1  0  0  0  0
  6 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04287

> <SMILES>
OC(=O)CC[C@H](CC1=CC=C(OCC2=CC=CC=C2)C=C1)NC(=O)CCCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m1/s1

> <INCHI_KEY>
InChIKey=KWLUIYFCMHKLKY-MUUNZHRXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.48505097990472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
487.272258677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H37NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-5-[4-(benzyloxy)phenyl]-4-(7-phenylheptanamido)pentanoic acid

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
6.893931376000001

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MASS>
487.6298

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.582008153846783

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.260860946153074

> <JCHEM_PKA_STRONGEST_BASIC>
0.22164322431225358

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
142.74209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-5-[4-(benzyloxy)phenyl]-4-(7-phenylheptanamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04287

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-5-(4-Benzyloxy-Phenyl)-4-(7-Phenyl-Heptanoylamino)-Pentanoic Acid

$$$$


name: I17
definition_checksum: 01b55b3925a9f8b624a51b9d7104704c
format: sdf
definition:
I17
  Mrv0541 02231217352D          

 32 36  0  0  0  0            999 V2000
   -1.8720    1.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    1.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    1.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965   -0.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -1.3058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -4.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    1.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    0.7567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4544   -0.0683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4544    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -0.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    3.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    1.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601    0.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 20 19  1  1  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  1  6  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 21 32  1  1  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04288

> <SMILES>
[H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC(NCC2=CC=CC=C2)=C2N=CN(C3CCCC3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-

> <INCHI_KEY>
InChIKey=JTVILUUAQWQWBK-IYARVYRRSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.40372634659227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
405.264094027

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-N-benzyl-9-cyclopentyl-2-N-[(1r,4r)-4-aminocyclohexyl]-9H-purine-2,6-diamine

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.5307767583333334

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
405.5391

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.272958643684404

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.388096342417235

> <JCHEM_PKA_STRONGEST_BASIC>
10.451366219698453

> <JCHEM_POLAR_SURFACE_AREA>
93.67999999999999

> <JCHEM_REFRACTIVITY>
122.49619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-N-benzyl-9-cyclopentyl-2-N-[(1r,4r)-4-aminocyclohexyl]purine-2,6-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04288

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine

$$$$


name: GEQ
definition_checksum: fa87674d72bec3973059892319b16165
format: sdf
definition:
GEQ
  Mrv0541 02231217352D          

 30 35  0  0  0  0            999 V2000
    0.2373   -3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -3.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -2.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -1.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373   -0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    2.7156    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 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 30  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04289

> <SMILES>
O=C(N1CCN(CC1)C1C2=CC=CC=C2C2=CC=CC=C12)C1=CC2=C(NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2

> <INCHI_KEY>
InChIKey=YYMZSGIXLQPFAC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.28499804190531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
393.184112373

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H23N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl}-1H-indole

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.399812664333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
393.4803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.203962938891245

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.913541780228723

> <JCHEM_PKA_STRONGEST_BASIC>
7.096989031063365

> <JCHEM_POLAR_SURFACE_AREA>
39.34

> <JCHEM_REFRACTIVITY>
120.04000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl}-1H-indole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04289

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Genz-10850

$$$$


definition_checksum: 7dd35cdedc9589931bcf2dccb923a6e0
format: sdf
definition:
  Mrv0541 02231217352D          

 31 32  0  0  1  0            999 V2000
   -1.4949   -8.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -8.8589    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1929   -9.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -8.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -9.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -9.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775   -8.8589    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.4900   -9.5734    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6650   -8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -8.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -8.8589    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.0939   -9.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209   -9.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498   -9.2714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4035   -8.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -9.5490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5430  -10.2634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8786  -11.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361  -10.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1230  -10.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760   -9.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1116   -8.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -8.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -9.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2375   -9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0814  -10.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2609  -10.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9254  -10.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  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  6  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 19 24  1  1  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  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04290

> <SMILES>
C[N+](C)(C)CCO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12+,13+/m0/s1

> <INCHI_KEY>
InChIKey=RZZPDXZPRHQOCG-FTYKPCCVSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.06454201801773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
488.107330718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H26N4O11P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(S)-({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-6.163280878598761

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
488.324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2404583740030533

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.845707442743695

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215614614861716

> <JCHEM_POLAR_SURFACE_AREA>
213.5

> <JCHEM_REFRACTIVITY>
113.58390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(S)-([(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04290

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-Cytidylate-O'-Phosphonyloxyl]-Ethyl-Trimethyl-Ammonium

$$$$


definition_checksum: 997bea7fee19f9560e7d97bf25793e07
format: sdf
definition:
  Mrv0541 02231217352D          

 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>
DB04291

> <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>
DB04291

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s)-Amino(4-Hydroxyphenyl)Acetic Acid

$$$$


definition_checksum: 2e4ce63b56cbdc5fc51620e362152d0d
format: sdf
definition:
  Mrv0541 02231217352D          

 17 17  0  0  1  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7145   -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
    1.4289    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  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04292

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=RXWNCPQKMXQDHN-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.952228724498184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
236.152477894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-{[(propan-2-yl)amino]methyl}phenyl)propanoic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.30636477803786

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
236.3101

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2723066862068335

> <JCHEM_PKA_STRONGEST_BASIC>
9.987969355680592

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
67.53170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{4-[(isopropylamino)methyl]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04292

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(Isopropylamino)Methyl]Phenylalanine

$$$$


definition_checksum: 0c23f9d1b9274b134f8a6beef355babc
format: sdf
definition:
  Mrv0541 02231217352D          

 24 26  0  0  1  0            999 V2000
   -0.8846    1.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    1.8126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4956    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    1.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.1510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6905   -0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4049    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -1.3885    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -1.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    3.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    3.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    2.8230    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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04293

> <SMILES>
N[C@@H](C(=O)N[C@@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=JAPHQRWPEGVNBT-IJLUTSLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14677072049692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
349.082933722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16ClN3O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.399644435030454

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
349.769

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.45187646319562

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.12617361557546

> <JCHEM_PKA_STRONGEST_BASIC>
7.438256529944699

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
86.63750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04293

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Oxo-1-Aza-Bicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

$$$$


definition_checksum: 64dae157796e3499329054650aa0b2e7
format: sdf
definition:
  Mrv0541 02231217352D          

 22 22  0  0  1  0            999 V2000
   -1.7086    1.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5076    3.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8112    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.5495    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.4340    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    2.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    1.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    2.7506    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
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 14  1  6  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04294

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

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

> <INCHI_KEY>
InChIKey=JFMKBQDEISBIPL-AZGQCCRYSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
27.960427015424177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
387.972550102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O13P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]oxy}(hydroxy)phosphoryl)methyl]phosphonic acid

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-3.8454603093333333

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
388.0968

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3024269721612631

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7371823179582542

> <JCHEM_PKA_STRONGEST_BASIC>
-3.680853601911071

> <JCHEM_POLAR_SURFACE_AREA>
220.51

> <JCHEM_REFRACTIVITY>
64.9333

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]oxy(hydroxy)phosphoryl}methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Phosphoribosyl-1-(Beta-Methylene) Pyrophosphate

$$$$


definition_checksum: 29a6f7737d0c2afeb545a7cdf12485db
format: sdf
definition:
  Mrv0541 02231217352D          

 23 24  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
   -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  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04295

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m0/s1

> <INCHI_KEY>
InChIKey=JSBCZGSPFATCOV-JPYZYGQNSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.767620009878705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
326.11140094

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzoyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-1.7113372013333334

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MASS>
326.3019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.49757217247722

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.368605031861062

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980249905109826

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
75.93780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzoyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04295

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Benzoyl-N'-Beta-D-Glucopyranosyl Urea

$$$$


definition_checksum: 4f307f5fa70f8403b90342703896f506
format: sdf
definition:
  Mrv0541 02231217352D          

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

> <DATABASE_ID>
DB04296

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=KSIJECNNZVKMJG-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.37726024636832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
145.073893223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-5-oxohexanoic acid

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-2.8641883672864763

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MASS>
145.1564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.8318375231637

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.249731694553853

> <JCHEM_PKA_STRONGEST_BASIC>
9.113660130893868

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
34.838800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-oxo-L-norleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Oxo-L-Norleucine

$$$$


name: TSN
definition_checksum: f4abc57968ece159791e028ed81a9412
format: sdf
definition:
TSN
  Mrv0541 02231217352D          

 23 23  0  0  0  0            999 V2000
    4.9099    1.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    2.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230   -0.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954    1.0388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -1.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    1.0388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6230    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    0.7468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 18  2  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  1  0  0  0
 13 23  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04297

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1

> <INCHI_KEY>
InChIKey=RTKIYFITIVXBLE-QEQCGCAPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.372612599688495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
302.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.4096309773333324

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
302.3682

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.09038690351591

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.5673114677343

> <JCHEM_PKA_STRONGEST_BASIC>
3.360376109059752

> <JCHEM_POLAR_SURFACE_AREA>
69.63999999999999

> <JCHEM_REFRACTIVITY>
90.2389

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichostatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04297

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-[4-(Dimethylamino)Phenyl]-N-Hydroxy-4,6-Dimethyl-7-Oxo-2,4-Heptadienamide

$$$$


definition_checksum: 7b00a023f80da10adcd2767b3146b268
format: sdf
definition:
  Mrv0541 02231217352D          

 35 38  0  0  1  0            999 V2000
   -0.8476   -0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.2129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -0.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7450   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127   -0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824   -1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699   -1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -0.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773   -0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -1.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136    1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    2.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
  4 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04298

> <SMILES>
CC1=CC(SC2=C(O)C[C@](CCC3=CC=C(O)C=C3)(OC2=O)C2CCCC2)=C(C=C1N)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1

> <INCHI_KEY>
InChIKey=ZEBFKFGJWHOOST-LJAQVGFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.692388432483234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
495.244329367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H37NO4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.7224175216666655

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MASS>
495.673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.507516349286538

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151112713942132

> <JCHEM_PKA_STRONGEST_BASIC>
3.855734517960765

> <JCHEM_POLAR_SURFACE_AREA>
92.77999999999999

> <JCHEM_REFRACTIVITY>
145.73650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5H-pyran-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04298

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Amino-2-Tert-Butyl-5-Methyl-Phenylsulfanyl)-6-Cyclopentyl-4-Hydroxy-6-[2-(4-Hydroxy-Phenyl)-Ethyl]-5,6-Dihydro-Pyran-2-One

$$$$


definition_checksum: 8a34bea9cbf9ac86fefc8349c27cc693
format: sdf
definition:
  Mrv0541 02231217352D          

  8  7  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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  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
  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  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04299

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+

> <INCHI_KEY>
InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.352250335598804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
116.010958616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MASS>
116.0722

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.412485134930334

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.545732417201611

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.607

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04299

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Maleic Acid

$$$$


definition_checksum: da6ce00328c2215d9fe6f68061b01aa4
format: sdf
definition:
  Mrv0541 02231217352D          

 28 28  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.4289    0.8250    0.0000 P   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
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    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    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  3  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
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  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
 17 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04300

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6+

> <INCHI_KEY>
InChIKey=ZAWIXNGTTZTBKV-NIPYSYMMSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16436688369107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
499.928709756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H16O18P4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-4.2762737773333335

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
500.0755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
0.7888942306067928

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3517604435120556

> <JCHEM_POLAR_SURFACE_AREA>
307.49999999999994

> <JCHEM_REFRACTIVITY>
79.2666

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04300

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate

$$$$


definition_checksum: f3b4cd32dd35bb29bebe02eabfc01e11
format: sdf
definition:
  Mrv0541 02231217352D          

 27 30  0  0  0  0            999 V2000
   -5.1236   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -2.3479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6947   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 N   0  3  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  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  7 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 21 22  4  0  0  0  0
 22 23  4  0  0  0  0
 18 23  4  0  0  0  0
 23 24  4  0  0  0  0
 16 24  4  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  2   3   1  27   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04301

> <SMILES>
NC(=[NH2+])c1ccc2nc(nc2c1)C(O)(O)c1nc2ccc(cc2n1)C(N)=[NH2+]

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.154554024572846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
364.139621796

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C17H16N8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{amino[2-({5-[amino(iminiumyl)methyl]-1,3-benzodiazol-2-yl}dihydroxymethyl)-1,3-benzodiazol-5-yl]methylidene}azanium

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.5612316671573043

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
364.3613

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.893970237600863

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.028458137850164

> <JCHEM_PKA_STRONGEST_BASIC>
11.085343574385783

> <JCHEM_POLAR_SURFACE_AREA>
195.24

> <JCHEM_REFRACTIVITY>
118.94579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{amino[2-({5-[amino(iminio)methyl]-1,3-benzodiazol-2-yl}dihydroxymethyl)-1,3-benzodiazol-5-yl]methylidene}azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04301

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate

$$$$


name: TLM
definition_checksum: 51a5724f8f7a56543e3a9649d00ef15b
format: sdf
definition:
TLM
  Mrv0541 02231217352D          

 14 14  0  0  0  0            999 V2000
    0.1011   -0.5158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -0.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1613    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -0.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.0136    0.0000 C   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
  2  3  1  0  0  0  0
  2 10  2  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
  4 12  1  0  0  0  0
  5  6  1  1  0  0  0
  5 13  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04302

> <SMILES>
C\C(C=C)=C/[C@@]1(C)SC(=O)C(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1

> <INCHI_KEY>
InChIKey=SYQNUQSGEWNWKV-XUIVZRPNSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.595696705246212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
210.071450382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-2,5-dihydrothiophen-2-one

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.546785299666667

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
210.293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.819141158584798

> <JCHEM_PKA_STRONGEST_BASIC>
-6.115252390870114

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.011799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04302

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxy-3,5-Dimethyl-5-(2-Methyl-Buta-1,3-Dienyl)-5h-Thiophen-2-One

$$$$


definition_checksum: 1e6d59a6f1e464b62c4d978ef9b66bf4
format: sdf
definition:
  Mrv0541 02231217352D          

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

> <DATABASE_ID>
DB04303

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1

> <INCHI_KEY>
InChIKey=WGLLPAPKWFDHHV-RLZVPWTLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
18.316963938256073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
208.058302738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-1.969138176333333

> <ALOGPS_LOGS>
0.21

> <JCHEM_MASS>
208.166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.31532687848158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.338588126149119

> <JCHEM_PKA_STRONGEST_BASIC>
-3.690244970143085

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
40.541999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04303

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-O-Methyl-Alpha-D-Glucuronic Acid

$$$$


definition_checksum: acada126062298eaf9ff847c88200d2c
format: sdf
definition:
  Mrv0541 02231217352D          

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

> <DATABASE_ID>
DB04304

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=RGHNJXZEOKUKBD-QTBDOELSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.205338375255238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
196.058302738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MASS>
196.1553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
38.271

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gluconic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04304

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gluconic Acid

$$$$


name: TQ4
definition_checksum: f0ed500dab24db2f2d39d3cfa3567e18
format: sdf
definition:
TQ4
  Mrv0541 02231217352D          

 20 22  0  0  0  0            999 V2000
   -1.0647   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -0.8112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -2.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -2.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503    0.4263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    2.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.0763    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
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04306

> <SMILES>
CC1=CC=C(SC2=CC=CC3=C2C(N)=NC(N)=N3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

> <INCHI_KEY>
InChIKey=UOJFGEAPSYQDIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.171122120137206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
282.093917158

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.742625035333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MASS>
282.363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.669458599885136

> <JCHEM_PKA_STRONGEST_BASIC>
6.585613245066558

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
86.18610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04306

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine

$$$$


name: RHP
definition_checksum: 63c11c43bd1fb6cc980d26a0e093d657
format: sdf
definition:
RHP
  Mrv0541 02231217352D          

 15 16  0  0  0  0            999 V2000
   -2.0428    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    0.0346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9559   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477    0.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 13  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04307

> <SMILES>
[H][C@]1(CCC2=CC=C(O)C=C12)NCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1

> <INCHI_KEY>
InChIKey=NRSDGDXUWMMUEV-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.111973161529733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
187.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(prop-2-yn-1-yl)amino]-2,3-dihydro-1H-inden-5-ol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.8533161324408474

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MASS>
187.2377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.73075356831204

> <JCHEM_PKA_STRONGEST_BASIC>
8.20543631307957

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
56.44790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(prop-2-yn-1-ylamino)-2,3-dihydro-1H-inden-5-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04307

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Hydroxy-N-Propargyl-1(R)-Aminoindan

$$$$


definition_checksum: 60b99c98b18e6d200a5fd7f6a9d0a0fc
format: sdf
definition:
  Mrv0541 02231217352D          

 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>
DB04308

> <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>
DB04308

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2r)-Amino(4-Hydroxyphenyl)Acetic Acid

$$$$


name: BB2
definition_checksum: fa8931b04fdff51d505c730b766c9bfd
format: sdf
definition:
BB2
  Mrv0541 02231217352D          

 30 30  0  0  0  0            999 V2000
    0.8750   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -1.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.1826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1605    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    1.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -0.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    0.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2684    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    0.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -0.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7836    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -1.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -0.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -0.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  6 28  1  1  0  0  0
  7  8  2  0  0  0  0
  7 14  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
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  1  0  0  0
 16 17  1  0  0  0  0
 16 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
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04310

> <SMILES>
[H][C@@](CCCCC)(CC(=O)NO)C(=O)N[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

> <INCHI_KEY>
InChIKey=XJLATMLVMSFZBN-VYDXJSESSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.569781525030066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
385.257671245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H35N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-N'-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.8795018963333336

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
385.4983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.892379701301369

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899383135121496

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3953544898486804

> <JCHEM_POLAR_SURFACE_AREA>
118.97

> <JCHEM_REFRACTIVITY>
101.51439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-hydroxy-N'-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04310

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(Formyl-Hydroxy-Amino)-Methyl]-Heptanoic Acid [1-(2-Hydroxymethyl-Pyrrolidine-1-Carbonyl)-2-Methyl-Propyl]-Amide

$$$$


definition_checksum: e2ea5e490ca31b8b793c3c669519fb00
format: sdf
definition:
  Mrv0541 02231217362D          

 11 11  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 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
  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04311

> <SMILES>
NCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2

> <INCHI_KEY>
InChIKey=AGNFWIZBEATIAK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.479038912370804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-phenylbutan-1-amine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.276812787

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
149.2328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.20515804321049

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
48.48840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-phenylbutylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04311

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Phenylbutylamine

$$$$


definition_checksum: e5a8eee8c9c965a6cfe4bab478062e52
format: sdf
definition:
  Mrv0541 02231217362D          

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

> <DATABASE_ID>
DB04312

> <SMILES>
OCC1=CC=CC(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2

> <INCHI_KEY>
InChIKey=JSFGDUIJQWWBGY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.09594332810547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
144.038671224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6F2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-difluorophenyl)methanol

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.4912999213333333

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
144.1187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.394991329674173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.063430792400516

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.3067

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3-difluorophenyl)methanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04312

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Difluorobenzyl Alcohol

$$$$


definition_checksum: 8d78719246536d7e992666f29e05ee78
format: sdf
definition:
  Mrv0541 02231217362D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04313

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1

> <INCHI_KEY>
InChIKey=LXRUAYBIUSUULX-STHAYSLISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.144014738520838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
147.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-amino-3-methylbutanedioic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-2.9678511295775207

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MASS>
147.1293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.218916889007896

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8740175638422683

> <JCHEM_PKA_STRONGEST_BASIC>
9.676481201050818

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
31.107200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-aspartic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Methyl-Aspartic Acid

$$$$


definition_checksum: 81a0eed8a7787019d3497b3613e57787
format: sdf
definition:
  Mrv0541 02231217362D          

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

> <DATABASE_ID>
DB04314

> <SMILES>
CN1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)

> <INCHI_KEY>
InChIKey=HWPZZUQOWRWFDB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.019942271584497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
125.058911861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-methyl-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-1.0138900770000001

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MASS>
125.1286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.067027717954108

> <JCHEM_POLAR_SURFACE_AREA>
58.69

> <JCHEM_REFRACTIVITY>
32.8452

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylcytosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04314

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methylcytosine

$$$$


definition_checksum: d843bb38840f1ee41fe1b83d3e260191
format: sdf
definition:
  Mrv0541 02231217362D          

 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  0  0  0  0  0  0  0  0  0  0
    0.4442    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7678   -0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483    0.6150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9688    0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9560    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080    4.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490    4.3669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  6  0  0  0
 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>
DB04315

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=QGWNDRXFNXRZMB-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.234747611270116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
443.024329371

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5O11P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.4660060061384312

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MASS>
443.2005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.200499578863417

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9690444824652866

> <JCHEM_PKA_STRONGEST_BASIC>
1.3478331418914946

> <JCHEM_POLAR_SURFACE_AREA>
248.27999999999997

> <JCHEM_REFRACTIVITY>
86.3669

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04315

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-5'-Diphosphate

$$$$


name: INF
definition_checksum: 213bd5b898acbb049d74b51bde4972d8
format: sdf
definition:
INF
  Mrv0541 02231217362D          

 17 17  0  0  0  0            999 V2000
    1.1060   -0.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -0.2802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3915    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
   -1.0374   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    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
   -1.7519    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
    1.1060    0.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -0.2802    0.0000 C   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
    1.8205    0.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -0.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    0.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04316

> <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-/m1/s1

> <INCHI_KEY>
InChIKey=IOFPEOPOAMOMBE-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.894924854101408

> <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>
(2R)-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>
10.094803813712312

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04316

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: c46a72238d60b06a37045413b1cb982e
format: sdf
definition:
  Mrv0541 02231217362D          

 12 11  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    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
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04317

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)

> <INCHI_KEY>
InChIKey=IBGSKYLUHGAGLB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.730582333986536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
233.925165196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H5Cl2O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-0.20893859633333323

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
234.959

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3669104278872473

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7214808503684593

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
52.863299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04317

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,3-Dichloro-2-Phosphonomethyl-Acrylic Acid

$$$$


definition_checksum: c5d38d358c7400ba3296737bdfe8a746
format: sdf
definition:
  Mrv0541 02231217362D          

 50 54  0  0  1  0            999 V2000
    2.5493   -2.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.9936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7386   -0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -1.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -0.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776   -0.8297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6723   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971   -0.9936    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.6693   -0.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -0.6658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8488    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186    1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4166   -1.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1737   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2683   -0.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362   -1.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2557   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0127   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6752   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5805   -2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8235   -2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1610   -2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
  6 14  4  0  0  0  0
  9 14  4  0  0  0  0
  4 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  1  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
 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
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 32 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04318

> <SMILES>
NC(=O)[C@@H](Cc1cnc2ccccc12)NC(=O)[C@@H](CCCC1=CC=CC=C1)C[P@@](O)(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H42N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36-/m0/s1

> <INCHI_KEY>
InChIKey=SPWFARUIZQCYBJ-NUHNATIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.42223815354617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
693.284196608

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H42N4O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl][(2R)-2-{[(1R)-1-carbamoyl-2-(indol-3-yl)ethyl]carbamoyl}-2-(3-phenylpropyl)ethyl]phosphinic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.18898152231598

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MASS>
693.7477

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.645914724505658

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5434462861245932

> <JCHEM_PKA_STRONGEST_BASIC>
5.165841840213862

> <JCHEM_POLAR_SURFACE_AREA>
160.71

> <JCHEM_REFRACTIVITY>
191.27909999999991

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl(2R)-2-{[(1R)-1-carbamoyl-2-(indol-3-yl)ethyl]carbamoyl}-2-(3-phenylpropyl)ethylphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04318

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Benzyloxycarbonylamino-2-Phenyl-Ethyl)-{2-[1-Carbamoyl-2-(1h-Indol-3-Yl)-Ethylcarbamoyl]-5-Phenyl-Pentyl}-Phosphinic Acid

$$$$


definition_checksum: 068d7d7567bf8a78a59b7bbfa76ed225
format: sdf
definition:
  Mrv0541 02231217362D          

 11 11  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  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04319

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
InChIKey=SHZGCJCMOBCMKK-QYESYBIKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.337944834198254

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.885629251333333

> <ALOGPS_LOGS>
0.70

> <JCHEM_MASS>
164.1565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.724419195509512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30218058050956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121738272477764

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.3797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhamnose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04319

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Deoxyglucose

$$$$


definition_checksum: 332112a77e312ad2231266df962e7a19
format: sdf
definition:
  Mrv0541 02231217362D          

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

> <DATABASE_ID>
DB04320

> <SMILES>
OCC(Br)=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2

> <INCHI_KEY>
InChIKey=MDFFZNIQPLKQSG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.449936280175095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
135.952377429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5BrO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromoprop-2-en-1-ol

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.6141438026666666

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MASS>
136.975

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.08593250703797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.198613121421592

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
24.9582

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-2-propene-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04320

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Bromo-2-Propene-1-Ol

$$$$


