# compounds

definition_checksum: 37eb2549eaa9d44ec4bda79c17635a2d
format: sdf
definition:
  Mrv0541 02231215362D          

 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 C   0  0  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    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
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01635

> <SMILES>
CC1(C)N[C@@H](CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=OCQICQZUUHJWGZ-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.903146445844008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
161.051049291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-2.0393703278847175

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MASS>
161.222

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9680617903592497

> <JCHEM_PKA_STRONGEST_BASIC>
7.753295025301861

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
40.501400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(dmt)thiazolidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,2-Dimethylthiazolidine-4-Carboxylic Acid;(Dmt)Thiazolidine

$$$$


definition_checksum: 60a854eab7b0c2bd23c6f6c06b86eff4
format: sdf
definition:
  Mrv0541 02231215362D          

 43 46  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.2733   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   -0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954    1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    0.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287    0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7413    0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053    0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9355   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4539   -0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884   -1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -0.4968    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.1338   -2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850   -2.0172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874   -2.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647   -0.5883    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.2907   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -3.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -4.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -3.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    2.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3647    2.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243    2.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    2.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    3.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352    3.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    4.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  CHG  3   1   2  23  -1  30  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01636

> <SMILES>
[Fe++].CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C=C)C(C)=C([N-]4)/C=C4\N=C(\C=C\1/[N-]\2)C(C)=C4C=O)/C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15H,1,7-10H2,2-5H3,(H4,34,35,36,37,38,39,40,41,42);/q;+2/p-2/b24-11-,25-11-,26-13-,27-12-,28-12-,29-14-,30-14-,31-13-;

> <INCHI_KEY>
InChIKey=DQEQQOZHKXGGJW-HLHPXMICSA-L

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
63.859070309060485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
618.156562223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H30FeN4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(2+) ion 4,20-bis(2-carboxyethyl)-9-ethenyl-14-formyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
5.902907833325446

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
618.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.432349269980596

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.020029475546369

> <JCHEM_PKA_STRONGEST_BASIC>
4.912302033811086

> <JCHEM_POLAR_SURFACE_AREA>
143.23000000000002

> <JCHEM_REFRACTIVITY>
161.93030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron ion(2+) 4,20-bis(2-carboxyethyl)-9-ethenyl-14-formyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01636

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clorocruoro Hem

$$$$


definition_checksum: ceb33158e07ab2c2cedc4f44e0b7b8ed
format: sdf
definition:
  Mrv0541 02231215362D          

 21 20  0  0  1  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01637

> <SMILES>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=AJAKLDUGVSKVDG-UFYCRDLUSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
41.00707501211876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.323565966

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H42O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
7.2882223113333335

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MASS>
298.5469

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109798188842486

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759742722002963

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
95.54129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ARC

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,7,11,15-Tetramethyl-Hexadecan-1-Ol

$$$$


definition_checksum: 9a32d939ff24f92d1d583ed2b231023e
format: sdf
definition:
  Mrv0541 02231215362D          

 12 11  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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01638

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=FBPFZTCFMRRESA-JGWLITMVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.124111360294883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
182.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-3.7300188486666666

> <ALOGPS_LOGS>
0.10

> <JCHEM_MASS>
182.1718

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37874915684328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585200956788803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211614825128

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
38.4036

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-sorbitol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01638

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Sorbitol

$$$$


definition_checksum: f95ddc9231ef9aeef63905d4c2fee9e6
format: sdf
definition:
  Mrv0541 02231215372D          

 17 17  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01639

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO6P/c1-6-9(12)8(4-11)7(3-10(6)2)5-16-17(13,14)15/h3-4H,5H2,1-2H3,(H2-,11,12,13,14,15)/p+1

> <INCHI_KEY>
InChIKey=CBNMAKRKGWDQHB-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.35903838553986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
262.048048665

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H13NO6P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-4.354252779471745

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
262.1764

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.163993753780712

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5862708206424898

> <JCHEM_PKA_STRONGEST_BASIC>
-6.618605922587711

> <JCHEM_POLAR_SURFACE_AREA>
107.94

> <JCHEM_REFRACTIVITY>
61.15120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01639

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 0b09d1c21b9b996f8ebddceefe58590a
format: sdf
definition:
  Mrv0541 02231215372D          

 30 33  0  0  1  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    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
   -5.7158   -1.6500    0.0000 I   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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
  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  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  2  0  0  0  0
  9 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01640

> <SMILES>
C[C@H]1CC(=O)NN=C1C1=CC=C(NC2=C(CC3=CC=CC(I)=C3)C(=O)CCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=QNURTFDBHAQRSI-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.34079415483351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
513.091320447

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H24IN3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.568487301333334

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MASS>
513.3707

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.375386125520198

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.78744122923251

> <JCHEM_PKA_STRONGEST_BASIC>
5.759060482386264

> <JCHEM_POLAR_SURFACE_AREA>
70.56

> <JCHEM_REFRACTIVITY>
129.943

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01640

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5r)-6-(4-{[2-(3-Iodobenzyl)-3-Oxocyclohex-1-En-1-Yl]Amino}Phenyl)-5-Methyl-4,5-Dihydropyridazin-3(2h)-One

$$$$


definition_checksum: db9fd5a0ba3534ac95352d7ed6349775
format: sdf
definition:
  Mrv0541 02231215372D          

 26 28  0  0  1  0            999 V2000
   -3.4255   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -2.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5856   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -1.8464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0907   -1.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -1.7695    0.0000 N   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  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
    2.6378   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -3.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -2.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -4.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -4.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 13 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01641

> <SMILES>
C[C@@H](O)[C@H](N)C1=N\C(=C/C2=CNC3=C2C(N)=CC=C3)C(=O)N1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O4/c1-8(23)15(19)16-21-12(17(26)22(16)7-13(24)25)5-9-6-20-11-4-2-3-10(18)14(9)11/h2-6,8,15,20,23H,7,18-19H2,1H3,(H,24,25)/b12-5-/t8-,15+/m1/s1

> <INCHI_KEY>
InChIKey=JUWJATLABHTRDF-JURWUIOISA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.61501504704626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
357.143704121

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-3.259627274238667

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
357.3639

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.763553332652936

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.755350564487813

> <JCHEM_PKA_STRONGEST_BASIC>
7.563747981871592

> <JCHEM_POLAR_SURFACE_AREA>
158.03

> <JCHEM_REFRACTIVITY>
95.69219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4Z)-4-[(4-amino-1H-indol-3-yl)methylidene]-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxoimidazol-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01641

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5z)-2-[(1s,2r)-1-Amino-2-Hydroxypropyl]-5-[(4-Amino-1h-Indol-3-Yl)Methylene]-3-(2-Hydroxyethyl)-3,5-Dihydro-4h-Imidazol-4-One

$$$$


definition_checksum: 2c5dfedf9f2ad6d3726300d08407cd60
format: sdf
definition:
  Mrv0541 02231215372D          

 13 13  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  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01642

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

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

> <INCHI_KEY>
InChIKey=HOVAGTYPODGVJG-XUUWZHRGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.295652520297054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
194.07903818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.2894127143333334

> <ALOGPS_LOGS>
0.65

> <JCHEM_MASS>
194.1825

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200415670112982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21139322915757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083281156967

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
40.67459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O1-methyl-glucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01642

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O1-Methyl-Glucose

$$$$


definition_checksum: dcedd0d8a6b9e83f99ca498632c600bd
format: sdf
definition:
  Mrv0541 02231215372D          

 21 22  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  1  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.0679    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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  1  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  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  1  0  0  0  0
  5 16  1  0  0  0  0
  4 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
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01643

> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=GYOZYWVXFNDGLU-XLPZGREQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.559505478797234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
322.056601978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N2O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-1.242619620666666

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
322.2085

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258488240760722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2327578601680882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344046121354

> <JCHEM_POLAR_SURFACE_AREA>
145.63000000000002

> <JCHEM_REFRACTIVITY>
66.2849

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymidine-5'-Phosphate

> <SYNONYMS>
5-Methyl-dUMP; 5'-Thymidylic acid; 5'-TMP; Deoxyribosylthymine monophosphate; Thymidine 5'-(dihydrogen phosphate); Thymidine 5'-phosphoric acid; Thymidine-5'-Monophosphate; Thymidine-5'-monophosphoric acid

$$$$


name: HXP
definition_checksum: 025b6c5274df2fcd017c92fae2912f3e
format: sdf
definition:
HXP
  Mrv0541 02231215372D          

 21 23  0  0  0  0            999 V2000
   -1.5093   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383    1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804    1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -2.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -2.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  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
 13 14  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01644

> <SMILES>
OC(=O)CCC1C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)

> <INCHI_KEY>
InChIKey=PFQGLFBMMPZYEU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.860578468174282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
286.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.8408652279999997

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
286.2794

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.758537654660971

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6032736461005053

> <JCHEM_PKA_STRONGEST_BASIC>
-6.020001691553451

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
75.3558

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HXP

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,6-Dihydroxy-Xanthene-9-Propionic Acid

$$$$


name: AME
definition_checksum: 96bb0ff37e6fa9e2aca5495495cc19aa
format: sdf
definition:
AME
  Mrv0541 02231215372D          

 13 12  0  0  0  0            999 V2000
   -2.4165   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -0.2275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    1.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    0.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2326    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01646

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=XUYPXLNMDZIRQH-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.587906041066095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
191.061613977

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H13NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.10843633333333366

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
191.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.74609503889521

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023634209549613

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1661318801485798

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
47.02980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01646

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetylmethionine

$$$$


name: 5RM
definition_checksum: fcae8040b70e1588640c5a98e2b960ae
format: sdf
definition:
5RM
  Mrv0541 02231215372D          

 19 20  0  0  0  0            999 V2000
    2.5156   -3.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -1.8611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -1.8611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1421   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    0.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    0.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  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  6  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01647

> <SMILES>
CCCOC1=CC(=CC=C1OC)[C@]1(C)CNC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=PCCPERGCFKIYIS-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.419338787858266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
265.131408101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.2699586043333335

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
265.305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.725929151797626

> <JCHEM_PKA_STRONGEST_BASIC>
-4.60124237359361

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
70.1372

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01647

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-Mesopram

$$$$


definition_checksum: 96749b4c78e7ce6e18b68c599872edd4
format: sdf
definition:
  Mrv0541 02231215372D          

 13 13  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  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01648

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m1/s1

> <INCHI_KEY>
InChIKey=PFROTWRHYMLGHR-NYMZXIIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.358093758227284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
210.056194248

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.3341257456666669

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
210.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.470204001327147

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499487898526706

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9603657616113654

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
46.8846

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
GTM

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01648

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O1-Methyl-4-Deoxy-4-Thio-Beta-D-Glucose

$$$$


definition_checksum: ec5e9c25248adb1393bdaab4f6a90224
format: sdf
definition:
  Mrv0541 02231215372D          

 51 56  0  0  1  0            999 V2000
    3.4291   -6.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -6.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -6.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -6.0836    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2697   -6.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8217   -5.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -5.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2899   -5.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0044   -5.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188   -5.4797    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    9.3063   -4.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1313   -6.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4333   -5.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1478   -5.4797    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   11.5603   -4.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7353   -6.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8622   -5.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767   -5.4797    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   12.1642   -4.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9892   -6.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2912   -5.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0057   -5.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7201   -5.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8064   -4.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6133   -4.0752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0258   -4.7897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8463   -4.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4738   -5.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6453   -6.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9489   -3.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5364   -2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0884   -1.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8421   -2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5958   -1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6820   -1.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2632   -2.4789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1770   -3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4233   -3.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7559   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -6.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1023   -7.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   -6.8843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3467   -7.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367   -5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -5.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -5.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -4.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946   -3.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -4.5845    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  2  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  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  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  6  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 25 30  1  1  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
 34 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
 30 39  1  0  0  0  0
 33 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  1  0  0  0
  4 44  1  0  0  0  0
 44 45  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 44 51  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01649

> <SMILES>
CN1C=[N+]([C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

> <INCHI_KEY>
InChIKey=QQOHNVHGNZYSBP-XPWFQUROSA-O

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5046992841051

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
787.10032412

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H30N10O17P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-1,3,7,9$l^{5}-purin-9-ylium

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-11.64009976185618

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
787.441

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3667820238245203

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9047637588203226

> <JCHEM_PKA_STRONGEST_BASIC>
4.9980929760375785

> <JCHEM_POLAR_SURFACE_AREA>
394.1099999999999

> <JCHEM_REFRACTIVITY>
161.41570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-1,3,7,9$l^{5}-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01649

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-Methyl-Gpppa

$$$$


name: 2HC
definition_checksum: 868d63ec24648c83a2e628faab4aefc2
format: sdf
definition:
2HC
  Mrv0541 02231215372D          

 12 12  0  0  0  0            999 V2000
    0.5995    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    0.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    0.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01650

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

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

> <INCHI_KEY>
InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.105740175904046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
164.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.832520938333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
164.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.352921280175822

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0376342637760265

> <JCHEM_PKA_STRONGEST_BASIC>
-6.04288311541933

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
45.0408

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-coumaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01650

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
trans-2-hydroxycinnamic acid

> <SYNONYMS>
(2E)-3-(2-Hydroxyphenyl)-2-propenoic acid; (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid; (E)-3-(2-Hydroxyphenyl)-2-propenoic acid; (e)-o-hydroxycinnamic acid; O-hydroxy-trans-cinnamic acid; Trans-o-hydroxycinnamic acid

$$$$


definition_checksum: b6704b70ecf68cbe93eb6d651a02c3b0
format: sdf
definition:
  Mrv0541 02231215372D          

 18 19  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
    0.0000    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  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  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
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3848   -1.0942    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
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  1  0  0  0
  8 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01651

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1

> <INCHI_KEY>
InChIKey=ZDZVLEQWFATHTF-IJWOWSJNSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.270738082618255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
264.084517488

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16O8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.8183821106666671

> <ALOGPS_LOGS>
-0.00

> <JCHEM_MASS>
264.2292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.276722485126546

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9557307685190923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6860286494061363

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
54.202200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CDG

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01651

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl 4,6-O-[(1r)-1-Carboxyethylidene]-Beta-D-Galactopyranoside

$$$$


definition_checksum: 680f6858340afb6342f1780c14c5a1b6
format: sdf
definition:
  Mrv0541 02231215372D          

 57 60  0  0  1  0            999 V2000
   10.3136   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9477   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217   -0.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823   -1.0386    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    8.1482   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4164   -0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563   -0.9471    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.8989   -1.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8137   -0.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -0.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -0.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4700   -0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4158    0.6490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1292    1.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101    0.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    0.6331    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -0.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    0.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -0.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -0.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    1.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    1.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6871   -0.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7399    0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3737   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3209   -1.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1131   -0.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997   -0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5391   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2257   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1729   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9651   -0.6726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6517   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3911   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0777   -1.2215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8172   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8700   -0.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5038   -1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2432   -0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9298   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5636   -2.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1375   -2.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4509   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  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  1  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  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 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
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 35  1  0  0  0  0
 29 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01652

> <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=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
InChIKey=LTVXPVBFJBTNIJ-TYHXJLICSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
79.89618342299363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
887.136337737

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H40N7O18P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-5.224601853758654

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
887.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334044552982194

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479560347554

> <JCHEM_PKA_STRONGEST_BASIC>
4.945959617701819

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999996

> <JCHEM_REFRACTIVITY>
194.8594

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01652

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxybenzoyl Coenzyme A

> <SYNONYMS>
4-Hydroxybenzoyl-CoA; 4-Hydroxybenzoyl-coenzyme A; Coenzyme A, S-(4-hydroxybenzoate)

$$$$


name: [NO NAME]
definition_checksum: a4053f5ba9aec95c3bad46d525e1194c
format: sdf
definition:
[NO NAME]
  Mrv0541 05011212562D          
Created with ChemWriter - http://chemwriter.com
 25 27  0  0  1  0            999 V2000
    8.4251   -0.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    1.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    2.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    0.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -0.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -1.4959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -2.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037   -0.6753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2506   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720   -0.1916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6336    1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    0.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  8  6  1  1  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01653

> <SMILES>
[H]\C(C1=CNC2=CC=CC=C12)=C1\N=C([C@H](N)[C@@H](C)O)N(CCO)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-10,15,19,22-23H,6-7,18H2,1H3/b14-8-/t10-,15-/m1/s1

> <INCHI_KEY>
InChIKey=VFTCTFWPSJPJLY-RKHBVOJPSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.66559214171306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
328.153540526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-1-(2-hydroxyethyl)-4-(1H-indol-3-ylmethylidene)-4,5-dihydro-1H-imidazol-5-one

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.3296546916666656

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
328.3657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.379055013330483

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.654131938348666

> <JCHEM_PKA_STRONGEST_BASIC>
7.563140479476054

> <JCHEM_POLAR_SURFACE_AREA>
114.94

> <JCHEM_REFRACTIVITY>
91.19950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-3-(2-hydroxyethyl)-5-(1H-indol-3-ylmethylidene)imidazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01653

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5z)-5-(1h-Indol-3-Ylmethylene)-4h-Imidazol-4-One

$$$$


definition_checksum: b7f8199c2cf5cb370bfc5f9ba6fcc3ec
format: sdf
definition:
  Mrv0541 02231215372D          

 17 16  0  0  1  0            999 V2000
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01655

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=BIRSGZKFKXLSJQ-QTBDOELSSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
21.532458141934313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
276.024633148

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13O10P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.533310342

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MASS>
276.1352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4439499496677928

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4859275426968526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5395749600526454

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
49.1439

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Guluronic Acid 6-Phosphate

$$$$


definition_checksum: 5d1abf427c4008b753220412b2cab0c0
format: sdf
definition:
  Mrv0541 02231215372D          

 24 26  0  0  1  0            999 V2000
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 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
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01657

> <SMILES>
N[C@@H](C[C@@H]1C\C(=N\[C@@H]2C[C@H]2C2=CC=CC=C2)C(O)=CC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,9,11-14,22H,6-8,19H2,(H,23,24)/b20-15-/t11-,12+,13+,14-/m1/s1

> <INCHI_KEY>
InChIKey=QDTWKLJWNHRCPJ-WGCYKYFSSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.93870943315624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
328.142307138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(1R,5Z)-4-hydroxy-2-oxo-5-{[(1R,2S)-2-phenylcyclopropyl]imino}cyclohex-3-en-1-yl]propanoic acid

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-0.8280640727359511

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
328.3624

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.512743689008028

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8784209069980458

> <JCHEM_PKA_STRONGEST_BASIC>
9.319578290899969

> <JCHEM_POLAR_SURFACE_AREA>
112.98000000000002

> <JCHEM_REFRACTIVITY>
89.24939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-[(1R,5Z)-4-hydroxy-2-oxo-5-{[(1R,2S)-2-phenylcyclopropyl]imino}cyclohex-3-en-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01657

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-[4-Hydroxy-6-Oxo-3-(2-Phenyl-Cyclopropylimino)-Cyclohexa-1,4-Dienyl]-Propionic Acid

$$$$


definition_checksum: b750251c1c60798d49b47bfc10fe3774
format: sdf
definition:
  Mrv0541 02231215372D          

 26 27  0  0  1  0            999 V2000
   -6.6835    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    2.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    3.8961    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4785    4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    5.2237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    5.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    5.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    4.8881    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.2726    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    4.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    4.8881    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.8285    5.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    4.1737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7015    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    4.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    1.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    2.2163    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  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
 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  6  0  0  0
 18 20  1  1  0  0  0
 18 21  2  0  0  0  0
 10 22  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  CHG  2   7   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01658

> <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CC=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)

> <INCHI_KEY>
InChIKey=JHNXLHRDUXBCJW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48295332771337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
423.041893691

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N3O7P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-5.584761059532246

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MASS>
423.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.1997287790860334

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7783301768164188

> <JCHEM_PKA_STRONGEST_BASIC>
6.97900507257069

> <JCHEM_POLAR_SURFACE_AREA>
158.91000000000003

> <JCHEM_REFRACTIVITY>
95.1697

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[hydrogen phosphonatooxy(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1'-Deazo-Thiamin Diphosphate

$$$$


definition_checksum: 99a7df7732c2fea190c940dd765a1b6d
format: sdf
definition:
  Mrv0541 02231215372D          

 20 22  0  0  1  0            999 V2000
   -3.4914   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    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  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
  2 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>
DB01659

> <SMILES>
N[C@@H](CC1=CC=C2C=CC3=C(N=CC=C3)C2=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O2/c16-12(15(19)20)8-11-6-5-10-4-3-9-2-1-7-17-13(9)14(10)18-11/h1-7,12H,8,16H2,(H,19,20)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=LODBCIBKOKOGNL-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.502867429966102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.100776675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13N3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1,10-phenanthrolin-2-yl)propanoic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.8399735783925133

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
267.2826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.142228575890844

> <JCHEM_PKA_STRONGEST_BASIC>
9.275202205277013

> <JCHEM_POLAR_SURFACE_AREA>
89.1

> <JCHEM_REFRACTIVITY>
72.3811

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(1,10-phenanthrolin-2-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01659

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1,10-Phenanthrol-2-Yl)-L-Alanine

$$$$


definition_checksum: 11dd8ae6cfc05f737db01d336367248b
format: sdf
definition:
  Mrv0541 02231215372D          

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

> <DATABASE_ID>
DB01660

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=NLTUCYMLOPLUHL-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
40.7602496106204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
522.972901227

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N5O12P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-5.547168681853892

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
523.247

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7560344902866198

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0315349705472854

> <JCHEM_PKA_STRONGEST_BASIC>
4.962953048501532

> <JCHEM_POLAR_SURFACE_AREA>
262.05999999999995

> <JCHEM_REFRACTIVITY>
103.80520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Diphosphate Monothiophosphate

$$$$


definition_checksum: 7155d9656c547799201163a7bde5e1b5
format: sdf
definition:
  Mrv0541 02231215382D          

 44 47  0  0  1  0            999 V2000
   -3.2056    4.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    5.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    5.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    4.8794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    3.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271    3.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    3.2940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    3.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    3.5716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2300    4.6985    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0550    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    4.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.9841    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.4839    4.6985    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6589    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    3.9841    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    4.3966    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0879    4.6985    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9129    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0260    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    5.9340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5162    5.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517    6.6015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6587    6.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    7.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206    7.7291    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276    7.9007    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5491    8.5361    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8921    6.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    7.1535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3249    7.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    6.7410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7705    7.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 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
 13 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32  3  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  CHG  6  17  -1  21  -1  25  -1  26  -1  38  -1  39  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01661

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@]([O-])(=O)O[P@]([O-])(=O)OP([O-])([O-])=O)N1C=NC2=C1N=CN([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C2=N

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-6/t5-,6-,8-,9+,10-,11-,14-,15-/m1/s1

> <INCHI_KEY>
InChIKey=RKNHJBVBFHDXGR-QBPNNELESA-H

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
54.633292692526766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
712.957384121

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_FORMULA>
C15H19N5O20P4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-{[(S)-([(2R,3R,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-6-imino-6,9-dihydro-1H-purin-9-yl}-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}(phosphonatooxy)phosphinate

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-4.977494967910061

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
713.2279

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.189598508470489

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.657697539510611

> <JCHEM_PKA_STRONGEST_BASIC>
1.71492247925932

> <JCHEM_POLAR_SURFACE_AREA>
400.2100000000001

> <JCHEM_REFRACTIVITY>
137.55949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(S)-([(2R,3R,4R,5R)-5-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-6-iminopurin-9-yl}-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy(phosphonatooxy)phosphinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoribosyl Atp

$$$$


name: OAC
definition_checksum: 9e900fe150d02d45298e9fc8788a1aa7
format: sdf
definition:
OAC
  Mrv0541 02231215382D          

 14 14  0  0  0  0            999 V2000
    1.3377    2.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    0.8022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6232   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    0.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    0.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3 14  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01662

> <SMILES>
[H][C@@](C)(CC1=CC=CC=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1

> <INCHI_KEY>
InChIKey=HGNFDPZASRDVLL-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.387857491864168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
180.07864425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.294983727

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
180.2005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.371101422120667

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.27991666222989

> <JCHEM_PKA_STRONGEST_BASIC>
-6.00281308876323

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
48.52200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trans-O-Hydroxy-Alpha-Methyl Cinnamate

$$$$


definition_checksum: a6d1032091411c55d1b21844c9a27d6c
format: sdf
definition:
  Mrv0541 02231215382D          

 59 70  0  0  0  0            999 V2000
    2.0594   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9326   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6471   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3616   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0760   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0760   -1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7905   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5050   -1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3078   -1.2694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4843   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1077   -2.6575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7342   -2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5578   -1.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9344   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7547   -1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1283   -1.7418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3047   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    0.1576    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 Ru  0  2  0  0  0  0  0  0  0  0  0  0
    1.8066    1.9795    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4711    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    3.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    0.6738    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5054    1.5152    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9904    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464    1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    3.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    2.4084    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0527   -0.2549    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.8732   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  1  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
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 32  1  1  0  0  0
 39 44  1  0  0  0  0
 45 32  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 32  1  1  0  0  0
 51 56  1  0  0  0  0
 57 32  1  6  0  0  0
  4 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
  2 59  1  0  0  0  0
M  CHG  1  32   2
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01663

> <SMILES>
CC1=CC2=C3C=C(CCCCCCCCC(=O)N[C@H]4[C@H]5C[C@@H]6C[C@@H](C[C@H]4C6)C5)C=CN3[Ru++]34(N5C=CC=CC5=C5C=CC=CN35)(N3C=CC=CC3=C3C=CC=CN43)N2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h10-14,20,23-26,30H,2-9,15-19H2,1H3,(H,33,34);2*1-8H;/q3*-2;+8/b28-27-;2*10-9-;/t23-,24+,25-,26+,30-;;;

> <INCHI_KEY>
InChIKey=IGSCYCAKHRXAKK-KBBCMHLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
91.9909476534639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
873.366808984

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C50H57N7ORu

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(8-{[(1S,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium)

> <JCHEM_LOGP>
9.7804

> <JCHEM_MASS>
873.1

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.126040723665966

> <JCHEM_PKA_STRONGEST_BASIC>
7.062836353407148

> <JCHEM_POLAR_SURFACE_AREA>
48.54000000000001

> <JCHEM_REFRACTIVITY>
250.40190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12-(8-{[(1S,3S,5R,7S)-adamantan-2-yl]carbamoyl}octyl)-4-methyl-7,7',7'',9,9',9''-hexaaza-8-ruthena-8,8',8''-spiroter[tricyclo[7.4.0.0^{2,7}]tridecane]-1,1',1'',3,3',3'',5,5',5'',10,10',10'',12,12',12''-pentadecaene-8,8-bis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01663

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lambda-Bis(2,2'-Bipyridine)-(5-Methyl-2-2'-Bipyridine)-C9-Adamantane Ruthenium (Ii)

$$$$


definition_checksum: 3682bc2299c7c951b300030c8bb14bcc
format: sdf
definition:
  Mrv0541 02231215382D          

 12 12  0  0  1  0            999 V2000
    1.5783    2.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01664

> <SMILES>
N[C@@H](CC1=CONC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=ZKLGQYGPVBFAQQ-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.0139966998982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
172.048406754

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-3.6391579879102625

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MASS>
172.1387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.215105450366236

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7733954382309038

> <JCHEM_PKA_STRONGEST_BASIC>
9.362304958067226

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
37.451100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-des-me-ampa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-Des-Me-Ampa

$$$$


definition_checksum: 1af22e77394d24bde5bf8231d0ff75c1
format: sdf
definition:
  Mrv0541 02231215382D          

 10 11  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01665

> <SMILES>
NC1N=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2

> <INCHI_KEY>
InChIKey=DERVZEOWPBCBHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.595213054526441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
133.063997239

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H7N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-1,3-benzodiazol-2-amine

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
1.5455018169999994

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
133.1506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.858231335171197

> <JCHEM_PKA_STRONGEST_BASIC>
3.287780624276035

> <JCHEM_POLAR_SURFACE_AREA>
50.739999999999995

> <JCHEM_REFRACTIVITY>
41.3063

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-1,3-benzodiazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01665

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ZK-800270

$$$$


definition_checksum: abcbedcecfe444b73a396212be726929
format: sdf
definition:
  Mrv0541 02231215382D          

 36 36  0  0  0  0            999 V2000
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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   -1.6500    0.0000 S   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
   -1.4289    0.0000    0.0000 S   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
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    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    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 S   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  2  0  0  0  0
 25 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01666

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1-,2-,3-,4-,5-,6+

> <INCHI_KEY>
InChIKey=NBTMNFYXJYCQHQ-OQYPVSDDSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28833862557597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
659.804275452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O24S6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3S,4R,5R,6S)-2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-3.452095044

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
660.535

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
-3.06176941474937

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.466144558173318

> <JCHEM_POLAR_SURFACE_AREA>
381.59999999999997

> <JCHEM_REFRACTIVITY>
95.72579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3S,4R,5R,6S)-2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01666

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Myo-Inositol-Hexasulphate

$$$$


definition_checksum: 2b4b32812754c9d6c61439a92825c350
format: sdf
definition:
  Mrv0541 05041208382D          

 11 12  0  0  0  0            999 V2000
   -0.4152    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -1.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -0.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    0.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01667

> <SMILES>
NC1=NC2=C(NN=N2)C(O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)

> <INCHI_KEY>
InChIKey=LPXQRXLUHJKZIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.61583224373626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
152.04465878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H4N6O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-0.15647135666666656

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
152.1142

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.358503194860088

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.889504056191479

> <JCHEM_PKA_STRONGEST_BASIC>
0.049782913010842145

> <JCHEM_POLAR_SURFACE_AREA>
113.6

> <JCHEM_REFRACTIVITY>
39.236

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01667

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-azaguanine

$$$$


name: NOM
definition_checksum: 7643cbcbb2ebd7eab55a7978a0942a14
format: sdf
definition:
NOM
  Mrv0541 02231215382D          

 25 28  0  0  0  0            999 V2000
    2.3788    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -0.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -1.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -1.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    0.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7072   -0.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4576   -1.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.1799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4023   -1.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    1.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    0.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -1.3052    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 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 25  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01668

> <SMILES>
[H][C@]12CC(=O)O[C@]1([H])C1=C(C(=O)C3=C(C=CC=C3O)C1=O)[C@]([H])(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9-,16-/m0/s1

> <INCHI_KEY>
InChIKey=XUWPJKDMEZSVTP-UOSCCXBLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.005217109378428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R,15S,17S)-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.4574891886666665

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
300.2629

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.412551607476017

> <JCHEM_PKA_STRONGEST_BASIC>
-4.220759825565323

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
74.2609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R,15S,17S)-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01668

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nanaomycin D

$$$$


name: [NO NAME]
definition_checksum: b31adca70d0ec38e36f24080ac37b23d
format: sdf
definition:
[NO NAME]
  Mrv0541 05011210012D          
Created with ChemWriter - http://chemwriter.com
 38 40  0  0  1  0            999 V2000
   15.6068  -12.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4293  -12.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3890  -13.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8918  -12.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1409  -12.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7232  -13.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0800  -14.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1768  -12.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8884  -11.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8525  -12.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1374  -11.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4685  -12.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5400  -12.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0634  -13.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4685  -11.5360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7492  -12.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1798  -12.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8859  -13.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1768  -11.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8737  -10.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7457  -13.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0307  -12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0539  -12.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1768  -10.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2607  -11.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8918   -9.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6804  -11.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0588  -11.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6068  -10.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8884   -9.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8948  -10.2848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3220   -9.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1798   -9.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6583   -9.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0371  -10.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4680  -10.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7487   -9.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4645  -11.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 32 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01669

> <SMILES>
CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)C2=COC(=N2)CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1

> <INCHI_KEY>
InChIKey=DAIKHDNSXMZDCU-FQTGFAPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.74056772431118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
525.247500489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H35N3O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,21S)-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.3764210819999994

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
525.5934

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.6810766986084

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.37593987066136

> <JCHEM_PKA_STRONGEST_BASIC>
2.1865227435189754

> <JCHEM_POLAR_SURFACE_AREA>
139.04

> <JCHEM_REFRACTIVITY>
144.17179999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R,21S)-21-hydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01669

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Virginiamycin M1

$$$$


definition_checksum: 29275fe662959c2fec77136511b3bbe8
format: sdf
definition:
  Mrv0541 02231215382D          

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

> <DATABASE_ID>
DB01670

> <SMILES>
CCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=YKYONYBAUNKHLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.39402455359018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
102.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl acetate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.8018786913333336

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
102.1317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993792003476465

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.6854

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl acetate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01670

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propyl Acetate

$$$$


definition_checksum: c1dafbcf034f740baf869ee19bddb41e
format: sdf
definition:
  Mrv0541 02231215382D          

 11 11  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 Hg  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01671

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1

> <INCHI_KEY>
InChIKey=WMHRYLDWLOGHSG-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.680610593123621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
340.002319662

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6HgO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-carboxyphenyl)mercurol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.1181000000000001

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MASS>
338.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.922197271790221

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8617045461390767

> <JCHEM_PKA_STRONGEST_BASIC>
-2.431132642491966

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
35.295100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-carboxyphenyl)mercurol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01671

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Hydroxymercury)Benzoic Acid

$$$$


definition_checksum: c5e223946b50da28953c960ef9048d78
format: sdf
definition:
  Mrv0541 02231215382D          

 11 11  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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 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  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01672

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)

> <INCHI_KEY>
InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.702608453601961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
154.02660868

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6736980806666664

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
154.1201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.64422447107911

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5588607789007356

> <JCHEM_PKA_STRONGEST_BASIC>
-6.335994161973777

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
37.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01672

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Dihydroxy-Benzoic Acid

$$$$


definition_checksum: 314d8567e191f5a4545bab727c5a3299
format: sdf
definition:
  Mrv0541 02231215382D          

 49 51  0  0  1  0            999 V2000
    1.2136   -9.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -9.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4992  -10.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -9.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -9.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298  -10.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9298  -11.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587  -10.2801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3587  -11.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6442  -11.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732  -11.5176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0732  -12.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877  -12.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877  -11.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877  -10.2801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5021   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166  -10.2801    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8041  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6455  -10.2801    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0580  -10.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0745  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7890   -9.8676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5426  -10.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0947   -9.5900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6822   -8.8755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0177   -8.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8752   -9.0471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2621   -8.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9151   -9.6763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2507  -10.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0712  -10.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5561   -9.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3766   -9.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2205   -9.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4001   -9.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0645   -8.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -9.8676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0732   -9.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -9.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877   -7.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -9.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -11.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 29 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 16 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01673

> <SMILES>
C[C@@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@H]1NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/t8-,9-,11+,12+,14+,15+,16+,17-,18+,20-,22-/m1/s1

> <INCHI_KEY>
InChIKey=NTMMCWJNQNKACG-RXHIUOCHSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
65.65024579995094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
750.139812636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36N4O20P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanoic acid

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-5.131288215333333

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
750.4943

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9989498970627877

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7295427641153935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664543362841415

> <JCHEM_POLAR_SURFACE_AREA>
355.8099999999999

> <JCHEM_REFRACTIVITY>
150.18420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-{[(2R,3S,4S,5R,6S)-2-[({[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Diphosphate-N-Acetylmuramoyl-L-Alanine

$$$$


definition_checksum: daded49b1e256ec775d7cd5bb6d17cdb
format: sdf
definition:
  Mrv0541 02231215382D          

 26 28  0  0  1  0            999 V2000
   -3.4255   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -2.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5856   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -1.8464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0907   -1.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363   -1.7695    0.0000 N   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  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
    2.6378   -2.3479    0.0000 F   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
   -0.2587   -3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -3.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -2.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693   -4.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -4.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  1  0  0  0  0
 17 19  4  0  0  0  0
 10 19  4  0  0  0  0
 13 19  4  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  6 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01674

> <SMILES>
C[C@@H](O)[C@@H](N)C1=NC(Cc2cnc3cccc(F)c23)=C(O)N1CC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.945484555580386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
361.131208289

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18FN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-[(4-fluoroindol-3-yl)methyl]-5-hydroxy-1H-imidazol-1-yl}acetic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.9039738921555092

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MASS>
361.3476

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.30200400758923

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9774524851493376

> <JCHEM_PKA_STRONGEST_BASIC>
7.614917671239226

> <JCHEM_POLAR_SURFACE_AREA>
134.49

> <JCHEM_REFRACTIVITY>
88.59319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-[(4-fluoroindol-3-yl)methyl]-5-hydroxyimidazol-1-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01674

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-(1-Amino-2-Hydroxy-Propyl)-4-(4-Fluoro-1h-Indol-3-Ylmethyl)-5-Hydroxy-Imidazol-1-Yl]-Acetic Acid

$$$$


definition_checksum: 58e06d404970786824c2fcd2d9032fe6
format: sdf
definition:
  Mrv0541 02231215382D          

 53 55  0  0  1  0            999 V2000
  -17.0401    4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3007    4.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2479    5.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6669    3.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8747    4.4554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1881    3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4487    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7621    3.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0227    4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9699    5.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3361    3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9101    3.7236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1707    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178    4.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4841    3.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5369    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447    3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3787    3.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1106    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186    3.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    4.2725    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2133    3.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    5.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    4.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    4.1810    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6106    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    4.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    3.6321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2670    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    3.2716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2127    2.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9261    1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    2.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6543    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.6008    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    3.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    1.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    2.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    4.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    5.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    4.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    4.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  6  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 35 44  1  1  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
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01675

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17+,18-,19+,23+/m0/s1

> <INCHI_KEY>
InChIKey=NPALUEYCDZWBOV-BPJJUHQGSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
74.73035914632261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
835.141423115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H40N7O17P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-5.5900340402996855

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
835.608

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
181.21280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01675

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methacrylyl-Coenzyme A

$$$$


name: TNL
definition_checksum: 112b9cff4594747b5343c57880e78ac3
format: sdf
definition:
TNL
  Mrv0541 02231215382D          

 16 16  0  0  0  0            999 V2000
    0.4705    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.9607    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1850   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -0.5482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -0.9607    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -0.5482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9584    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    1.5143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9584    1.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705    1.9268    0.0000 O   0  5  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 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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
 14 16  1  0  0  0  0
M  CHG  6   4   1   6  -1   9   1  11  -1  14   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01676

> <SMILES>
CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

> <INCHI_KEY>
InChIKey=SPSSULHKWOKEEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.897497947806563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
227.017834907

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,3,5-trinitrobenzene

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
2.306619773333334

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
227.1311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.99115470103241

> <JCHEM_POLAR_SURFACE_AREA>
137.45999999999998

> <JCHEM_REFRACTIVITY>
53.07330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trinitrotoluene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trinitrotoluene

$$$$


definition_checksum: 5b3b15c4e85170972117bf1935af6b41
format: sdf
definition:
  Mrv0541 02231215382D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 O   0  5  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  5  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  CHG  2   1  -1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01677

> <SMILES>
[O-]C(=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)/p-2/b2-1+

> <INCHI_KEY>
InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.646525088055803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
113.995308552

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C4H2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
0.14

> <JCHEM_MASS>
114.0563

> <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>
80.25999999999999

> <JCHEM_REFRACTIVITY>
46.281200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumarate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01677

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fumarate

$$$$


definition_checksum: 262f86ac4506c170ad4e5123b8259e36
format: sdf
definition:
  Mrv0541 02231215382D          

 43 46  0  0  1  0            999 V2000
    1.5971   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -1.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -1.4467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5971   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    1.8533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608    2.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -1.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7077   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960   -2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -5.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -7.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -6.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749   -7.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -8.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -8.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8885   -9.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -8.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -4.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 28 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01678

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28+/m1/s1

> <INCHI_KEY>
InChIKey=SAFPHFWYRLLBFO-IZLXSDGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.107908110034444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
607.208351591

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H34N3O8P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.620680709999999

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MASS>
607.5907

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.720292526130142

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.754621463318684

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4293583218728028

> <JCHEM_POLAR_SURFACE_AREA>
162.34

> <JCHEM_REFRACTIVITY>
160.05309999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.44e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU84687

$$$$


definition_checksum: 9a134ae3357d7e5edf3ae25cf1594e25
format: sdf
definition:
  Mrv0541 02231215382D          

 12 11  0  0  1  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 P   0  0  2  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
    4.3164   -0.7145    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 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  2  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
  9 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01679

> <SMILES>
CCCO[P@](O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)

> <INCHI_KEY>
InChIKey=JCWMAIAFQQTSAX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.0216734630253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
219.990175698

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H10O7P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy(propoxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.1846112293333333

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MASS>
220.0548

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2012795089059245

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7793690111282698

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
39.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(propoxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propyl Trihydrogen Diphosphate

$$$$


definition_checksum: ab65eb5f553007b3b8f9190a9383cb9e
format: sdf
definition:
  Mrv0541 02231215392D          

 24 24  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
    2.8579    0.8250    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
  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
  5  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
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 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
 17 21  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01681

> <SMILES>
OC(=O)C1=C(C(O)=O)C(C(O)=O)=C(C(O)=O)C(C(O)=O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

> <INCHI_KEY>
InChIKey=YDSWCNNOKPMOTP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
26.781901242755538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
341.985925656

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H6O12

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,2,3,4,5,6-hexacarboxylic acid

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-0.08125673600000012

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
342.1688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.6537730083511573

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7721560360419399

> <JCHEM_POLAR_SURFACE_AREA>
223.79999999999995

> <JCHEM_REFRACTIVITY>
69.5952

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mellitic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01681

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzene Hexacarboxylic Acid

$$$$


definition_checksum: 72aec0fea04170d6ef56db4deb940552
format: sdf
definition:
  Mrv0541 02231215392D          

 27 28  0  0  1  0            999 V2000
   -6.6835    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    2.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    3.8961    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4785    4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    5.2237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    5.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    5.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    4.8881    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.2726    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    4.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    4.8881    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.8285    5.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    4.1737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7015    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    4.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    1.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    2.2163    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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 19 22  2  0  0  0  0
 11 23  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  2 27  1  0  0  0  0
M  CHG  2   8   1  21  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01682

> <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=C(C)N=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N4O7P2S/c1-8-11(13(14)16-10(3)15-8)6-17-7-27-12(9(17)2)4-5-23-26(21,22)24-25(18,19)20/h7H,4-6H2,1-3H3,(H4-,14,15,16,18,19,20,21,22)

> <INCHI_KEY>
InChIKey=XTYXJYCWAJSHCY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.845077143182216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
438.052792728

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20N4O7P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2,6-dimethylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-6.149938881076386

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MASS>
438.333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1994882900192083

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7789293297007882

> <JCHEM_PKA_STRONGEST_BASIC>
6.29790031078848

> <JCHEM_POLAR_SURFACE_AREA>
171.8

> <JCHEM_REFRACTIVITY>
98.61529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-amino-2,6-dimethylpyrimidin-5-yl)methyl]-5-(2-{[hydrogen phosphonatooxy(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01682

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6'-Methyl-Thiamin Diphosphate

$$$$


definition_checksum: a1a1e0f451c338ebcd5b4b90d897deb6
format: sdf
definition:
  Mrv0541 02231215392D          

 44 46  0  0  1  0            999 V2000
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    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
    8.5737   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25  9  1  1  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  2  0  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01683

> <SMILES>
CC(C)C[C@@H](NC(=O)[C@H](NC(=O)N[C@H](CC1=CC=CC=C1)C(O)=O)[C@H]1CCNC(=N)N1)C(=O)N[C@H](CC1=CC=CC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m1/s1

> <INCHI_KEY>
InChIKey=MRXDGVXSWIXTQL-ZFXZZAOISA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
61.77667531081966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
607.311832079

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H41N7O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({[(R)-[(4R)-2-imino-1,3-diazinan-4-yl]({[(1R)-3-methyl-1-{[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl}butyl]carbamoyl})methyl]carbamoyl}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.3946964945337113

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
607.7005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.324567240127625

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7104110399073655

> <JCHEM_PKA_STRONGEST_BASIC>
11.536025049407073

> <JCHEM_POLAR_SURFACE_AREA>
201.60999999999999

> <JCHEM_REFRACTIVITY>
171.93099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chymostatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01683

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chymostatin

$$$$


definition_checksum: cbb0ade07c22c4e1eef34e1d9a6b5e28
format: sdf
definition:
  Mrv0541 02231215392D          

  7  6  0  0  1  0            999 V2000
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01684

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2/t3-/m1/s1

> <INCHI_KEY>
InChIKey=DLQCXFUWHQZWJQ-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.89309764209306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
124.019414812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H8O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hydroxysulfanyl)propane-1,2-diol

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.1234360286666667

> <ALOGPS_LOGS>
0.69

> <JCHEM_MASS>
124.159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.62029763929144

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.627119671845684

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9494059777951644

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
28.4756

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-thio-glycerol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01684

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hydroxy-1-Thio-Glycerol

$$$$


name: FYX
definition_checksum: e75d8d66b0fef32fd44e251692a52be2
format: sdf
definition:
FYX
  Mrv0541 02231215392D          

 19 21  0  0  0  0            999 V2000
   -1.3813    1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    3.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    0.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -2.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -2.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -1.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  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
 12 14  1  0  0  0  0
 13 17  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  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01685

> <SMILES>
N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)

> <INCHI_KEY>
InChIKey=UBVZQGOVTLIHLH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.387786042432413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
248.081044286

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.817443675333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
248.2428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.055264386518257

> <JCHEM_PKA_STRONGEST_BASIC>
3.9109776926723168

> <JCHEM_POLAR_SURFACE_AREA>
91.13999999999999

> <JCHEM_REFRACTIVITY>
90.468

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01685

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[5-Pyridin-4-Yl-1h-[1,2,4]Triazol-3-Yl]-Pyridine-2-Carbonitrile

$$$$


definition_checksum: f43042f95c62dd508e0846eff80e59ba
format: sdf
definition:
  Mrv0541 02231215392D          

 14 13  0  0  1  0            999 V2000
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01686

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=YDGMGEXADBMOMJ-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.186030281533142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
202.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H18N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-[(E)-[amino(dimethylamino)methylidene]amino]pentanoic acid

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-2.6729980412943983

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
202.2541

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.539262506302749

> <JCHEM_PKA_STRONGEST_BASIC>
12.34050755300345

> <JCHEM_POLAR_SURFACE_AREA>
104.94

> <JCHEM_REFRACTIVITY>
53.699600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethylarginine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01686

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-dimethylarginine

> <SYNONYMS>
Guanidino-n,n-dimethylarginine

$$$$


definition_checksum: e89ed34084c329742de6efefeef5bd9d
format: sdf
definition:
  Mrv0541 02231215392D          

 23 24  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
   -1.4289   -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
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  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
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  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  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 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
  3 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01687

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12-/m0/s1

> <INCHI_KEY>
InChIKey=GUBGYTABKSRVRQ-AEDSEYDFSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.189823743912232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
342.116211546

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
342.2965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.173689317234608

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.254374125721942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mannobiose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01687

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mannobiose

$$$$


definition_checksum: 51b3d2de4ddd7cec9dec81d0a7bdc6b3
format: sdf
definition:
  Mrv0541 02231215392D          

  8  8  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01688

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

> <INCHI_KEY>
InChIKey=IWDCLRJOBJJRNH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.926066306249368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
108.057514878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylphenol

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.1831018836666667

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
108.1378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.357335371423924

> <JCHEM_PKA_STRONGEST_BASIC>
-5.436049745016864

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-cresol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01688

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P-Cresol

$$$$


name: I84
definition_checksum: 137917ef3201b0363985eb0989632f62
format: sdf
definition:
I84
  Mrv0541 02231215392D          

 27 28  0  0  0  0            999 V2000
   -4.2067    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -0.6647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -1.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    0.0497    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  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  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
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  2  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01689

> <SMILES>
CC1=CC=CC=C1CC(=O)NC1=CC(C)=C(C(C)=C1)S(=O)(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
InChIKey=CJKKMQCZOLCXAM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82038419096251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
390.124942514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2,6-dimethyl-4-[2-(2-methylphenyl)acetamido]benzene}sulfonamido)acetic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.893250314666667

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
390.453

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.639122654801858

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.124526597984977

> <JCHEM_PKA_STRONGEST_BASIC>
-4.765218934093099

> <JCHEM_POLAR_SURFACE_AREA>
112.57

> <JCHEM_REFRACTIVITY>
103.90569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-4-[2-(2-methylphenyl)acetamido]benzenesulfonamidoacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01689

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inhibitor Idd 384

$$$$


definition_checksum: 46633e29fc3f8791842e64af5ce9d263
format: sdf
definition:
  Mrv0541 02231215392D          

 49 54  0  0  1  0            999 V2000
  -10.9440    7.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920    6.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5850    7.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0330    6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2879    5.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0949    5.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6469    6.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4006    5.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3144    4.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5074    4.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1718    4.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3649    3.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2786    3.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5642    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    3.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1352    2.6663    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5477    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207    2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7063    2.6663    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2938    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    3.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    2.6663    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6898    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    2.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3802    2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.9763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2407    1.2618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9052    0.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    1.4333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6608    0.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    4.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    4.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    3.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0323    2.7432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2038    1.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5843    3.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4048    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01690

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)OP(O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13+,14+,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=QCICUPZZLIQAPA-APSSSFQSSA-N

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
61.70860776284516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
756.081934402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H27N10O16P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-9.071529283792097

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
756.4071

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.217888694784231

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9086468318712404

> <JCHEM_PKA_STRONGEST_BASIC>
5.2943865715367355

> <JCHEM_POLAR_SURFACE_AREA>
387.43999999999994

> <JCHEM_REFRACTIVITY>
155.23090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01690

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(Adenosine)-5'-Triphosphate

$$$$


name: IDN
definition_checksum: 583c6215d0d446917a1543e533f8fb33
format: sdf
definition:
IDN
  Mrv0541 02231215392D          

 28 31  0  0  0  0            999 V2000
   -2.8961    2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    1.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    2.9259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    0.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    1.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    0.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -2.2336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -1.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -1.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551    1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    2.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01691

> <SMILES>
CN(CC1=CN(C)C2=CC=CC=C12)C(=O)\C=C\C1=CN=C2NC(=O)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+

> <INCHI_KEY>
InChIKey=VAZMNDXVXVUKFY-JXMROGBWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.68942323946139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
374.174275968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-methyl-N-[(1-methyl-1H-indol-3-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.7435650926666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
374.4357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.03396465307567

> <JCHEM_PKA_STRONGEST_BASIC>
3.5669794167947284

> <JCHEM_POLAR_SURFACE_AREA>
67.23

> <JCHEM_REFRACTIVITY>
111.55580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole naphthyridinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01691

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Indole Naphthyridinone

$$$$


definition_checksum: 7713ccd623101da16f662c7ba4e58174
format: sdf
definition:
  Mrv0541 02231215392D          

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

> <DATABASE_ID>
DB01692

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1

> <INCHI_KEY>
InChIKey=VHJLVAABSRFDPM-QWWZWVQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.66663490436863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
154.012220944

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10O2S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-1,4-disulfanylbutane-2,3-diol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.27842509266666665

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MASS>
154.251

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.219099376080758

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.616219832236466

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2867962949581777

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
38.8438

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dithioerythritol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dithioerythritol

> <SYNONYMS>
(2r,3s)-1,4-Dimercaptobutane-2,3-Diol

$$$$


definition_checksum: bc59ef1e6381d3ab84e7e8dc04af43d3
format: sdf
definition:
  Mrv0541 02231215392D          

 21 22  0  0  1  0            999 V2000
    0.5420    0.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -2.9422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9788   -2.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -3.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0184   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -4.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -5.0437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -5.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196   -5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -4.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -4.2117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5663   -5.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -3.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1143   -3.9818    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
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  9  6  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01693

> <SMILES>
NC(=O)C1=NN(C=N1)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5+,8+/m0/s1

> <INCHI_KEY>
InChIKey=SDWIOXKHTFOULX-PDNLFSCWSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
26.597203638560178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
324.047099924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13N4O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(3-carbamoyl-1H-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-2.918694436

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
324.1846

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2503456966079005

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.226262890466249

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1744587555809383

> <JCHEM_POLAR_SURFACE_AREA>
190.25

> <JCHEM_REFRACTIVITY>
75.4473

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ribavirin Monophosphate

$$$$


definition_checksum: 66eaace63f16eee0044fb4f820d15c00
format: sdf
definition:
  Mrv0541 02231215392D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.9520    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    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>
DB01694

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+

> <INCHI_KEY>
InChIKey=FEWJPZIEWOKRBE-XIXRPRMCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.694464646180473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
150.016437924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6O6

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
0.03

> <JCHEM_MASS>
150.0868

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889946

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7190410038171646

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
26.213400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-tartaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-tartaric acid

> <SYNONYMS>
(2S,3S)-Tartaric acid; D-threaric acid

$$$$


definition_checksum: 1b997f3b642d988c9fa379480b9b5d6e
format: sdf
definition:
  Mrv0541 02231215392D          

 11 10  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  2   9  -1  10  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01695

> <SMILES>
ONC(=O)CCCP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)/p-2

> <INCHI_KEY>
InChIKey=AKXSFRVADDCWTF-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.41876634781832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
181.014008883

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C4H8NO5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(hydroxycarbamoyl)propyl]phosphonate

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-2.1092318416666664

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MASS>
181.0838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.19802479000612

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8103299146814913

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462929306715227

> <JCHEM_POLAR_SURFACE_AREA>
112.52000000000001

> <JCHEM_REFRACTIVITY>
34.184200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxycarbamoyl)propylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hydroxy-4-Phosphono-Butanamide

$$$$


definition_checksum: 317975f422fa7b065f1b641f454c8505
format: sdf
definition:
  Mrv0541 02231215392D          

 12 13  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01696

> <SMILES>
O=C1NC2=C(N1)C(=O)NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

> <INCHI_KEY>
InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.613230891150225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
168.028340014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H4N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.5441929356666664

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
168.1103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.466594660175037

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.614509109870549

> <JCHEM_PKA_STRONGEST_BASIC>
-6.523072814055975

> <JCHEM_POLAR_SURFACE_AREA>
99.33000000000001

> <JCHEM_REFRACTIVITY>
45.62859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01696

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,9-Dihydro-1h-Purine-2,6,8(3h)-Trione

$$$$


definition_checksum: 76d2437b9c614a44be9e49fa7f353a4c
format: sdf
definition:
  Mrv0541 02231215392D          

 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>
DB01697

> <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>
DB01697

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cellotriose

$$$$


definition_checksum: 464b91fb252d1695a6b5af4092c4c2bc
format: sdf
definition:
  Mrv0541 02231215392D          

 43 47  0  0  1  0            999 V2000
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  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    0.8250    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 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
  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
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  6  0  0  0
  4 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01698

> <SMILES>
C[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m0/s1

> <INCHI_KEY>
InChIKey=IKGXIBQEEMLURG-BKUODXTLSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.690909564828054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
610.153384912

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H30O16

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.8687609749999999

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
610.5175

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451079721446554

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961193921057

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
140.14510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rutin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Rutin

> <SYNONYMS>
2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4-Oxo-4h-Chromen-3-Yl 6-O-(6-Deoxy-Alpha-L-Mannopyranosyl)-Beta-D-Glucopyranoside

$$$$


definition_checksum: f232df3fec2d9a628348f9d7d5a1e1d5
format: sdf
definition:
  Mrv0541 02231215392D          

  9  8  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   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 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
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -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
  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>
DB01699

> <SMILES>
C\C=C(/N)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/b5-2-

> <INCHI_KEY>
InChIKey=KQFBUAIXCIGKAP-DJWKRKHSSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.70232924744989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
129.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-aminohex-4-enoic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-2.1033382395746045

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MASS>
129.157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.603700247193911

> <JCHEM_PKA_STRONGEST_BASIC>
7.062741209996802

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
35.894

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-aminohex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01699

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4e)-4-Aminohex-4-Enoic Acid

$$$$


definition_checksum: d61873de3de7ad245b33f04e1cd94fee
format: sdf
definition:
  Mrv0541 02231215392D          

 22 23  0  0  1  0            999 V2000
    0.5420    0.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -2.9422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9788   -2.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -3.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0184   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -4.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -5.0437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592   -5.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196   -5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -4.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -4.2117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5663   -5.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -3.7268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1143   -3.9818    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01700

> <SMILES>
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6+,9+/m0/s1

> <INCHI_KEY>
InChIKey=NOTGFIUVDGNKRI-BZKDHIKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.613921902344956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
338.062749988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N4O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(5-amino-4-carbamoyl-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-4.8124128915299655

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
338.2112

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.266347985117479

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2245939727286972

> <JCHEM_PKA_STRONGEST_BASIC>
4.804279668814307

> <JCHEM_POLAR_SURFACE_AREA>
203.37999999999997

> <JCHEM_REFRACTIVITY>
69.1421

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01700

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aicar

$$$$


definition_checksum: d642d69219ac7e22cfa701ae92217c46
format: sdf
definition:
  Mrv0541 02231215392D          

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

> <DATABASE_ID>
DB01701

> <SMILES>
C[C@@H](Cl)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1

> <INCHI_KEY>
InChIKey=KNKRKFALVUDBJE-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.297077354799862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
111.984655606

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6Cl2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1,2-dichloropropane

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.9170796559999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MASS>
112.986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.0744

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichloro-propane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01701

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Dichloro-Propane

$$$$


name: DHY
definition_checksum: 3f3185163d560f26a78c17cd327faf20
format: sdf
definition:
DHY
  Mrv0541 02231215392D          

 12 12  0  0  0  0            999 V2000
    0.4407   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    1.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01702

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

> <INCHI_KEY>
InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.708406862574936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
168.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.0038634619999998

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MASS>
168.1467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.293556894434504

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6084358670447667

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289422625216582

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
41.3274

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopac

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3,4-Dihydroxyphenyl)Acetic Acid

$$$$


definition_checksum: ee625af482877266ac1163c96c3048fd
format: sdf
definition:
  Mrv0541 02231215402D          

 20 30  0  0  0  0            999 V2000
    0.4019   -0.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.2169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    0.2169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1250   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01703

> <SMILES>
C1(N(C(=O)CC1)CCC12[Fe]3456789%10C%11C3=C4C5=C6%11)=O.C7(C8=C19)=C2%10

> <INCHI_IDENTIFIER>
InChI=1S/C11H8NO2.C5H.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h5-8H2;1H;

> <INCHI_KEY>
InChIKey=FPXZPCUJZMEBGR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.893191419718722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
302.99827067

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H9FeNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2,2',4,4'-tetraen-6-yl}ethyl)pyrrolidine-2,5-dione

> <JCHEM_LOGP>
-8.6067

> <JCHEM_MASS>
303.093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.598311106762136

> <JCHEM_PKA_STRONGEST_BASIC>
-6.434626276133526

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
72.7389

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-2,2',4,4'-tetraen-6-yl}ethyl)pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01703

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Ferrocenylethyl)Maleimide

$$$$


name: SN1
definition_checksum: c77dcbcbbc07a91c1e83e67cb08baf7a
format: sdf
definition:
SN1
  Mrv0541 02231215402D          

 13 13  0  0  0  0            999 V2000
    0.8195    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -1.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    1.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01704

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

> <INCHI_KEY>
InChIKey=HGEFWFBFQKWVMY-DUXPYHPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.109905208845916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
180.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.5289556166666665

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
180.1574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.16448721735092

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.642623560024652

> <JCHEM_PKA_STRONGEST_BASIC>
-5.649442592457466

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
47.0217

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01704

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Dihydroxy-Trans Cinnamic Acid

$$$$


definition_checksum: cda8fd9bdf686f699cb19099de4eb76a
format: sdf
definition:
  Mrv0541 02231215402D          

 25 28  0  0  0  0            999 V2000
    4.7812   -2.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.6924    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -3.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -4.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -6.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -4.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -7.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -6.1876    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.5174    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  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 13 18  4  0  0  0  0
 18 19  4  0  0  0  0
 11 19  4  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  4  0  0  0  0
 23 24  4  0  0  0  0
  7 24  4  0  0  0  0
 24 25  4  0  0  0  0
  4 25  4  0  0  0  0
M  CHG  2   3   1  22   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01705

> <SMILES>
NC(=[NH2+])c1ccc2nc(Cc3nc4ccc(cc4n3)C(N)=[NH2+])nc2c1

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27771900514146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
332.149792552

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C17H16N8

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
2.0452281496666664

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MASS>
332.3625

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.043397983606242

> <JCHEM_POLAR_SURFACE_AREA>
154.77999999999997

> <JCHEM_REFRACTIVITY>
116.06519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01705

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: ae7401e02499a45411217ff4bd0a232a
format: sdf
definition:
  Mrv0541 02231215402D          

 11 12  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 Cl  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>
DB01706

> <SMILES>
Clc1nc(Br)nc2ncnc12

> <INCHI_IDENTIFIER>
InChI=1S/C5HBrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H

> <INCHI_KEY>
InChIKey=CSKWDIUHOGZPIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.38194529762837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
230.907311406

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5HBrClN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-6-chloropurine

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.7663577406666668

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MASS>
232.445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8426258834826736

> <JCHEM_POLAR_SURFACE_AREA>
51.56

> <JCHEM_REFRACTIVITY>
46.286199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01706

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 95e32502c0163567dd5b8d0aef123ed3
format: sdf
definition:
  Mrv0541 02231215402D          

 29 28  0  0  1  0            999 V2000
   11.6605   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   -6.7322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6631   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -7.1447    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   23.3940   -7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2190   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   -7.1447    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.3789   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0769   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519   -6.4302    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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  1  26   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01707

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/p+1/t19-/m0/s1

> <INCHI_KEY>
InChIKey=BWKILASWCLJPBO-IBGZPJMESA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.06453801606296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
440.277714247

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C20H43NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-(dodecanoyloxy)-2-hydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.5855321831384124

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MASS>
440.5317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
124.99139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(dodecanoyloxy)-2-hydroxypropoxy(2-(trimethylaminio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Alfa-Lysophosphatidylcholine, Lauroyl

$$$$


definition_checksum: 7dd8caee7fde2d726cba6780e4669a77
format: sdf
definition:
  Mrv0541 02231215402D          

 11 10  0  0  1  0            999 V2000
    2.6664    2.3645    0.0000 O   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
    1.9520    1.1270    0.0000 C   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
    1.2375   -0.1105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    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
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01709

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.363889103271454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
185.99293909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-1.642305516

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
186.0572

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.483549412336347

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8080623457428864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0640832510433764

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
31.2564

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phosphoglyceric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01709

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phosphoglyceric Acid

$$$$


definition_checksum: 99b8aa2f1bddeb1093bdc512ebe0ac44
format: sdf
definition:
  Mrv0541 02231215402D          

 25 32  0  0  0  0            999 V2000
    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
    2.4348    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0645   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3499    0.0000    0.0000 Fe  0  1  2  0  0  0  0  0  0  0  0  0
    2.8752   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 20  1  6  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 11 25  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  3   6   1  20   1  21   3
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01710

> <SMILES>
C1=CC2=CC3=[N+]4C(C=C3)=CC3=CC=C5C=C6C=CC7=[N+]6[Fe+3]4(N35)N2C1=C7

> <INCHI_IDENTIFIER>
InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+7/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;

> <INCHI_KEY>
InChIKey=LTECGTLHXLUHQQ-QDJBTJTOSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82636095817255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
364.041138537

> <JCHEM_FORMAL_CHARGE>
5

> <JCHEM_FORMULA>
C20H12FeN4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
-1.529148382943493

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MASS>
364.181

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_POLAR_SURFACE_AREA>
17.619999999999997

> <JCHEM_REFRACTIVITY>
98.41480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
porphyrin fe(iii)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Porphyrin Fe(Iii)

$$$$


definition_checksum: 726f886f4fa36d68eb453ea4acc095af
format: sdf
definition:
  Mrv0541 02231215402D          

 13 13  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
    2.1434   -0.4125    0.0000 F   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 F   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 F   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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01711

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

> <INCHI_KEY>
InChIKey=PGJYYCIOYBZTPU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.413725643075988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
198.010405743

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H3F5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(pentafluorophenyl)methanol

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.9194057303333334

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
198.0901

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.67607127333584

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3778864250429033

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
33.9559

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(pentafluorophenyl)methanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01711

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3,4,5,6-Pentafluorobenzyl Alcohol

$$$$


name: SUB
definition_checksum: b7dda14922fc6a0f81c3f6534ca278e5
format: sdf
definition:
SUB
  Mrv0541 02231215402D          

 34 36  0  0  0  0            999 V2000
   -1.0493   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    0.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    1.3035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0132    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    3.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    0.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    2.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -1.5544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -0.8399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0493   -1.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -1.5544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -2.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -0.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    1.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -0.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
 21  1  1  1  0  0  0
  3  2  1  1  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  6  0  0  0
  4 12  1  0  0  0  0
  4 15  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
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  2  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01712

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=NDDSSAGSYFVBTG-SFTDATJTSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.97138793351611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
476.143963396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N2O5S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.2136578496666672

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
476.609

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.848618646300345

> <JCHEM_PKA_STRONGEST_BASIC>
-5.226337870530359

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
125.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01712

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 1fd862312afb9c45aa3093d6cbadb5a3
format: sdf
definition:
  Mrv0541 02231215402D          

 34 36  0  0  1  0            999 V2000
   -4.0540   -4.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -5.1917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6251   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -5.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -6.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1962   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0692   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5348   -6.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -6.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8443   -6.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964   -6.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9839   -7.4212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3194   -8.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -7.2497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5638   -7.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -6.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -6.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783   -6.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -7.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018   -7.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -8.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -6.4292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6251   -7.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -6.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0540   -6.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  2  0  0  0  0
 11 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  6  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 18 23  1  1  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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01713

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8-,9-,10+,11+,12+,13-/m0/s1

> <INCHI_KEY>
InChIKey=DQQDLYVHOTZLOR-NNFAFSNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7680168446734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
536.04445569

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O16P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-4.366273136666667

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
536.2758

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1563571421754433

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732652351185414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526611516883185

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
100.49329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Udp-Alpha-D-Xylopyranose

$$$$


definition_checksum: c416daf5d36c835dc3008ae61fef3c15
format: sdf
definition:
  Mrv0541 02231215402D          

 11 10  0  0  1  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   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  1  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01714

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=PQNASZJZHFPQLE-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.99347164126175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
160.121177766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H16N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-6-(methylamino)hexanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.9121419829334894

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MASS>
160.2141

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7952434302703955

> <JCHEM_PKA_STRONGEST_BASIC>
10.584347443918325

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
42.5841

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-lysine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyl-Lysine

$$$$


definition_checksum: 4fbf6ab9e2e5e4b12b18d00c08676c30
format: sdf
definition:
  Mrv0541 02231215402D          

 13 12  0  0  1  0            999 V2000
    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  2  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01715

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=KCEGBPIYGIWCDH-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.854472267044233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
188.152477894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H20N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S)-7,8-diaminononanoic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-1.9209886615753784

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
188.2673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.728429829552393

> <JCHEM_PKA_STRONGEST_BASIC>
9.969554860988813

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
51.299600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-diamino-nonanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01715

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-Diamino-Nonanoic Acid

$$$$


definition_checksum: 010a3fdf576498411d4fe1c1228f9165
format: sdf
definition:
  Mrv0541 02231215402D          

 23 23  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 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  1  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    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
    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  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   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
    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  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01716

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/t8-,9-,10+,11+,12+,14-/m1/s1

> <INCHI_KEY>
InChIKey=IUGVDRFIVSPVGO-VEWLJJDFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.51970945685608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
333.142366717

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23NO8

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-2.6409171173333332

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
333.3343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.701565702528764

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.683465383999394

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3791579035826175

> <JCHEM_POLAR_SURFACE_AREA>
156.55

> <JCHEM_REFRACTIVITY>
76.535

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5S,6S)-5-acetamido-4-hydroxy-2-(prop-2-en-1-yl)-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01716

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Propenyl-N-Acetyl-Neuramic Acid

$$$$


definition_checksum: c13e1fd9b2585fa266962f259c7ab186
format: sdf
definition:
  Mrv0541 02231215402D          

 57 62  0  0  1  0            999 V2000
  -13.6620    8.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1100    7.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3030    7.9913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7510    7.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0059    6.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8129    6.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3649    7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1186    6.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0324    5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2254    5.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8898    4.9539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0829    4.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9966    3.9619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2822    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5677    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8532    3.5494    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2657    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4407    4.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1388    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4243    3.5494    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0118    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8368    4.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    3.5494    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4078    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828    4.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    3.5494    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1539    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    4.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    3.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    3.5494    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5500    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    4.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230    3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    3.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2404    3.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    2.8594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1008    2.1449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7653    1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    2.3165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5209    1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    2.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897    4.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487    4.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    4.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7503    3.6264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9218    2.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3023    4.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1228    4.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 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
 24 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  6  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 39 44  1  1  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
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 13 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 11 56  1  0  0  0  0
 56 57  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01717

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13+,14+,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=OIMACDRJUANHTJ-APSSSFQSSA-N

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
71.97503341865772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
916.014595222

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29N10O22P5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-11.21874807780513

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
916.3669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1831844719560065

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.41807027191676926

> <JCHEM_PKA_STRONGEST_BASIC>
5.295214619772764

> <JCHEM_POLAR_SURFACE_AREA>
480.50000000000006

> <JCHEM_REFRACTIVITY>
176.97670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bis(Adenosine)-5'-Pentaphosphate

$$$$


name: 16A
definition_checksum: 48f8300155bb65d65607d0439bb1ee79
format: sdf
definition:
16A
  Mrv0541 02231215402D          

 20 19  0  0  0  0            999 V2000
   -6.5465    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.1323    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6004    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2984   -0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01718

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1

> <INCHI_KEY>
InChIKey=RLGQACBPNDBWTB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.08598414608958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.331725349

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C19H42N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexadecyltrimethylazanium

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.686555843861588

> <ALOGPS_LOGS>
-7.79

> <JCHEM_MASS>
284.5435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
104.98729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetyl-trimethyl-ammonium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cetyl-Trimethyl-Ammonium

$$$$


definition_checksum: d3836e1ff941cf638803f656608c9151
format: sdf
definition:
  Mrv0541 02231215402D          

 56 60  0  0  1  0            999 V2000
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 O   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
   10.0026   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  6  0  0  0
 19 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  1  0  0  0
 12 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  6  0  0  0
  5 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01719

> <SMILES>
OC[C@@H]1O[C@H](S[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]3CO)S[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](S)O[C@H]4CO)O[C@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-/m0/s1

> <INCHI_KEY>
InChIKey=HQMKYAZGNUQLJB-MPVXZSPKSA-N

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
84.17760842880415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_EXACT_MASS>
876.20615004

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H52O23S3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-8.426511658333334

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MASS>
876.915

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.894197091414075

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.643336185995894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6630614090491678

> <JCHEM_POLAR_SURFACE_AREA>
388.2900000000001

> <JCHEM_REFRACTIVITY>
184.49860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thio-maltopentaose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thio-Maltopentaose

$$$$


definition_checksum: bb92648949657081bda9f7e5c0975ff8
format: sdf
definition:
  Mrv0541 02231215402D          

 28 30  0  0  0  0            999 V2000
    5.0013    4.5375    0.0000 O   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    3.3000    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    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
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01720

> <SMILES>
OC(=O)C(\NC(=O)C1=CC=CC=C1)=C\C1=CC=C(OC2=CC=CC=C2Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-

> <INCHI_KEY>
InChIKey=WLPJLQNKCJWAFL-RGEXLXHISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.99089565257817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
437.026270652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H16BrNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-[4-(2-bromophenoxy)phenyl]-2-(phenylformamido)prop-2-enoic acid

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.922308517333334

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MASS>
438.271

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.65682616905324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.24467303251002

> <JCHEM_PKA_STRONGEST_BASIC>
-6.967269360916598

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
110.66270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[4-(2-bromophenoxy)phenyl]-2-(phenylformamido)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2z)-2-(Benzoylamino)-3-[4-(2-Bromophenoxy)Phenyl]-2-Propenoic Acid

$$$$


definition_checksum: 09ab22c2a71c92aa496ae4f9560b5b6c
format: sdf
definition:
  Mrv0541 02231215402D          

 49 54  0  0  1  0            999 V2000
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   -2.8118   -6.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9002   -6.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327   -7.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -6.9307    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
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    1.1387   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 11 21  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
  3 31  1  1  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
  2 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01721

> <SMILES>
C[C@@H]([C@@H](C[C@@H](O)CN1CCN(CC2=CC=C3OCOC3=C2)C[C@@H]1C(=O)NC(C)(C)C)C(=O)N[C@H]1[C@H](O)CC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29-,31-,32-,33-,36-/m1/s1

> <INCHI_KEY>
InChIKey=MJIRDPUZGGHJMX-FUAXDPDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
73.31606571523255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
670.373035352

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H50N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2R,4R)-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.937855849

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
670.8375

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.189924010184885

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.209171106046437

> <JCHEM_PKA_STRONGEST_BASIC>
7.365802174840859

> <JCHEM_POLAR_SURFACE_AREA>
123.60000000000001

> <JCHEM_REFRACTIVITY>
188.36649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-(2H-1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2R,4R)-2-hydroxy-4-{[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-4-[(1S)-1-phenylethyl]butyl]piperazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01721

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Analogue of Indinavir Drug

$$$$


definition_checksum: a303795c719699d09b401e155a0a120a
format: sdf
definition:
  Mrv0541 02231215402D          

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

> <DATABASE_ID>
DB01722

> <SMILES>
CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHI_KEY>
InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.893916150339042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
106.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethylbenzene

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.931235870333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
106.165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.7002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylbenzene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01722

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethylbenzene

$$$$


definition_checksum: 17d44934d9e8cf5bf7d2db20f1e69400
format: sdf
definition:
  Mrv0541 02231215402D          

 50 53  0  0  1  0            999 V2000
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    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  2  0  0  0  0
 12 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 32 38  2  0  0  0  0
 28 38  1  0  0  0  0
  3 39  1  1  0  0  0
 39 40  2  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
 41 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  2  0  0  0  0
 39 50  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01723

> <SMILES>
CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(O)=O)=C1)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29+,30-/m0/s1

> <INCHI_KEY>
InChIKey=XCCRAOPQCACRFC-JBOQNHBVSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
74.74573637808737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
693.314911351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C38H47NO11

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[(1S)-3-(3,4-dimethoxyphenyl)-1-{[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]carbonyloxy}propyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
5.699057239

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MASS>
693.7799

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4412668762877914

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5234085818922005

> <JCHEM_POLAR_SURFACE_AREA>
139.29000000000002

> <JCHEM_REFRACTIVITY>
184.01289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S)-3-(3,4-dimethoxyphenyl)-1-{[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]carbonyloxy}propyl]phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01723

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid

$$$$


definition_checksum: 1a8f274ea24348f5a22c60ae49170c47
format: sdf
definition:
  Mrv0541 02231215412D          

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

> <DATABASE_ID>
DB01724

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4+/m0/s1

> <INCHI_KEY>
InChIKey=MUVQIIBPDFTEKM-IUYQGCFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.15219672001271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
105.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-aminobutane-1,3-diol

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.5293207946666665

> <ALOGPS_LOGS>
0.88

> <JCHEM_MASS>
105.1356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.360993899016687

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.638062800999162

> <JCHEM_PKA_STRONGEST_BASIC>
9.296180617653079

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
26.592399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reduced threonine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01724

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Reduced Threonine

$$$$


definition_checksum: 7ed310bd2f1f2cccb9aed26d45e94738
format: sdf
definition:
  Mrv0541 02231215412D          

 25 28  0  0  0  0            999 V2000
    4.7812    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 17 24  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2   3   1  25  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01725

> <SMILES>
NC(=[NH2+])c1ccc2nc(nc2c1)C1=CC=CC(C2=CC=CC=C2)=C1[O-]

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.45559612652278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.124586122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15N4O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
3.6287787803261016

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MASS>
327.3593

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.40495547623191

> <JCHEM_PKA_STRONGEST_BASIC>
10.74141888412737

> <JCHEM_POLAR_SURFACE_AREA>
100.45

> <JCHEM_REFRACTIVITY>
129.6365

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01725

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_7806

$$$$


definition_checksum: 44dff4dcd0a22dd036fdafa3e79a2c58
format: sdf
definition:
  Mrv0541 02231215412D          

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

> <DATABASE_ID>
DB01726

> <SMILES>
NC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

> <INCHI_KEY>
InChIKey=CDAWCLOXVUBKRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.154721464069144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
109.052763851

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminophenol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.8407545403333332

> <ALOGPS_LOGS>
0.02

> <JCHEM_MASS>
109.1259

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.349432320471696

> <JCHEM_PKA_STRONGEST_BASIC>
4.517244574079329

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
32.7393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminophenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Aminophenol

$$$$


definition_checksum: dabe730953a88982d33d42674f98127c
format: sdf
definition:
  Mrv0541 02231215412D          

 13 12  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   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
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01727

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1

> <INCHI_KEY>
InChIKey=ODBLHEXUDAPZAU-OKKQSCSOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
15.579860945637936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
192.02700261

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-1.4463282496666667

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MASS>
192.1235

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.676758742531206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.068323851495592

> <JCHEM_PKA_STRONGEST_BASIC>
-4.021353286822632

> <JCHEM_POLAR_SURFACE_AREA>
132.13000000000002

> <JCHEM_REFRACTIVITY>
35.716100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocitric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isocitric Acid

$$$$


definition_checksum: aa07afe0de4bf1236ceac65a899de098
format: sdf
definition:
  Mrv0541 02231215412D          

 47 46  0  0  1  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    9.3690    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   31.3421    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6921    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    8.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881    6.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  2  0  0  0  0
 23 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
 20 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01728

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m0/s1

> <INCHI_KEY>
InChIKey=SLKDGVPOSSLUAI-DHUJRADRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.1078960094334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
691.515204861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H74NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2S)-2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.08

> <JCHEM_LOGP>
10.450915359136756

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MASS>
691.9591

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
191.00389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2S)-2,3-bis(hexadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[Aminoethylphosphoryl]-[1,2-Di-Palmitoyl]-Sn-Glycerol

$$$$


definition_checksum: 413974f9018c41a58497d2bd9d555a89
format: sdf
definition:
  Mrv0541 02231215412D          

 24 24  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  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   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   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
    0.0000    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
   -1.4289    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 O   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
    0.0000    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  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    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  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
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01729

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1

> <INCHI_KEY>
InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
29.693719023232724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
419.962379346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H15O15P3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-4.152707746

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
420.0956

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.036823557327442

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5363206524866495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6688996734755257

> <JCHEM_POLAR_SURFACE_AREA>
260.96999999999997

> <JCHEM_REFRACTIVITY>
68.3937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1s,3s,4s)-1,3,4-Triphospho-Myo-Inositol

$$$$


name: WSK
definition_checksum: 6e20b36a3ff703a392606d7ff3afea39
format: sdf
definition:
WSK
  Mrv0541 02241214172D          

 23 25  0  0  0  0            999 V2000
    2.2223   -2.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -0.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3799    0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938    0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -0.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5172    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    0.7102    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -3.3143    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
 17  3  1  1  0  0  0
  4  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01731

> <SMILES>
[H][C@](O)(CN(C)C)CN1C2=CC=C(Br)C=C2C2=C1C=CC(Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1

> <INCHI_KEY>
InChIKey=XUBJEDZHBUPBKL-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.44292507398229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
423.978588502

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18Br2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.240376586

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
426.146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.42532166498139

> <JCHEM_PKA_STRONGEST_BASIC>
9.09299245763807

> <JCHEM_POLAR_SURFACE_AREA>
28.4

> <JCHEM_REFRACTIVITY>
97.5961

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-wiskostatin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-Wiskostatin

$$$$


definition_checksum: 2798e9c985800cd64986f33a5df40d92
format: sdf
definition:
  Mrv0541 02231215412D          

 40 44  0  0  1  0            999 V2000
   -1.8948    5.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    5.4839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8827    4.6796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2377    4.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    4.3216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6260    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    3.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    4.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0143    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    3.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454    1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5364    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    5.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    5.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    6.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    6.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    6.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839    6.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5066    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645    7.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3998    7.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771    7.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    6.1289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8556    6.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    7.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271    8.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    9.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    9.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    9.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397    8.3588    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  1  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 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
 24 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01732

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](COC2=CC=CC=C2)N(CC2=CC=CC=C2)C(=O)N(CC2=CC=CC=C2)[C@H]1COC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30+,31-,32-/m0/s1

> <INCHI_KEY>
InChIKey=SQBOSZXDOHQFAA-RACKDBBVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
58.017207248458504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
538.246772208

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H34N2O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.955255162333333

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
538.6335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.585931131030993

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.162724870408557

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6362947274348558

> <JCHEM_POLAR_SURFACE_AREA>
82.47

> <JCHEM_REFRACTIVITY>
152.35539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01732

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4r,5s,6s,7r)-1,3-Dibenzyl-4,7-Bis(Phenoxymethyl)-5,6-Dihydroxy-1,3 Diazepan-2-One

$$$$


definition_checksum: c9573f9431d9b7b9baf5aa86ab8337ff
format: sdf
definition:
  Mrv0541 02231215412D          

 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  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>
DB01733

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=CSZRNWHGZPKNKY-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.486052910686185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
169.998024468

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7O6P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-0.5953955493333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MASS>
170.0578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7047719241982846

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1274173781244752

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
29.7127

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-phospholactate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Phospholactate

$$$$


name: 761
definition_checksum: a2f0e3bb6760b8992942acc330750a70
format: sdf
definition:
761
  Mrv0541 02231215412D          

 19 20  0  0  0  0            999 V2000
   -2.3048    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -0.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531   -1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -1.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -2.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01734

> <SMILES>
OC(=O)C(=O)NC1=CC2=C(C=CC=C2)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)

> <INCHI_KEY>
InChIKey=DQBLKSRRWDWNKQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.60504987009523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
259.048072403

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carboxyformamido)naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.467609993

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
259.2143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5221010629355907

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.482177292451832

> <JCHEM_PKA_STRONGEST_BASIC>
-6.884047959011101

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
66.4223

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(carboxyformamido)naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01734

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(Oxalyl-Amino)-Naphthalene-2-Carboxylic Acid

$$$$


definition_checksum: 6184ad400c09ac444c432459b73b812d
format: sdf
definition:
  Mrv0541 02231215412D          

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

> <DATABASE_ID>
DB01735

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=ASBJGPTTYPEMLP-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.48935139261243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
123.008706148

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H6ClNO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-azaniumyl-3-chloropropanoate

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-2.5328992268170216

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MASS>
123.538

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7038733419705379

> <JCHEM_PKA_STRONGEST_BASIC>
8.516486842376407

> <JCHEM_POLAR_SURFACE_AREA>
67.77000000000001

> <JCHEM_REFRACTIVITY>
47.221900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloroalaninate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Chloroalaninate

$$$$


name: LDM
definition_checksum: 6cdf055ca2e4fcb42088e51c3626b593
format: sdf
definition:
LDM
  Mrv0541 02231215412D          

 21 20  0  0  0  0            999 V2000
   -4.7974    0.1525    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.5118    0.5650    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0828   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -0.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01736

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)

> <INCHI_KEY>
InChIKey=JNGWKQJZIUZUPR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13661617957684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.277678406

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H36N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(dimethyl-oxo-$l^{5}-azanyl)propyl]dodecanamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.8492706476666676

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MASS>
300.4799

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.853421250225875

> <JCHEM_PKA_STRONGEST_BASIC>
4.125035199901372

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
90.32789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(dimethyl-oxo-$l^{5}-azanyl)propyl]dodecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01736

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium

$$$$


name: ANH
definition_checksum: f6e0bba2125cc2e921792b9a94fb17a7
format: sdf
definition:
ANH
  Mrv0541 02231215412D          

 31 32  0  0  0  0            999 V2000
   -0.5024    0.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.0024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8526    0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -0.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    1.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    2.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -1.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -0.7771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -1.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    0.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  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
  8  9  2  0  0  0  0
  8 13  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01737

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=YAEIKQDHLCFGAA-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.45076787939397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
432.146740588

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N4O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-3-(3-carbamimidoylphenyl)-2-{2-[(4-methylbenzene)sulfonamido]acetamido}propanoate

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.5372526729657569

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
432.493

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.908396473680932

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.32346285740303

> <JCHEM_PKA_STRONGEST_BASIC>
11.311980127164178

> <JCHEM_POLAR_SURFACE_AREA>
151.43999999999997

> <JCHEM_REFRACTIVITY>
122.59639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-3-(3-carbamimidoylphenyl)-2-[2-(4-methylbenzenesulfonamido)acetamido]propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01737

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester

$$$$


definition_checksum: 6eea9926bdcd9636eaeb505f6702914e
format: sdf
definition:
  Mrv0541 02231215412D          

  9  8  0  0  1  0            999 V2000
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01738

> <SMILES>
NCCCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H10NO4P/c4-2-1-3-8-9(5,6)7/h1-4H2,(H2,5,6,7)

> <INCHI_KEY>
InChIKey=KUQZVISZELWDNZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.247248830171209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
155.034744325

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H10NO4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminopropoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-2.391886691897257

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
155.0896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.789803793507385

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.766700680170973

> <JCHEM_PKA_STRONGEST_BASIC>
10.138603319972713

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
31.9494

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminopropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-Phosphoethanolamine

> <SYNONYMS>
Colamine phosphoric acid

$$$$


definition_checksum: 653ff18a95b7187b731fc6347b9082f9
format: sdf
definition:
  Mrv0541 02231215412D          

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

> <DATABASE_ID>
DB01739

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1

> <INCHI_KEY>
InChIKey=AGPKZVBTJJNPAG-UHNVWZDZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.231886509699851

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

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-1.5084066056000942

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MASS>
131.1729

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7913082723326537

> <JCHEM_PKA_STRONGEST_BASIC>
9.591345628135606

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
34.093900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allo-isoleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01739

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Allo-Isoleucine

$$$$


definition_checksum: a4e736736e37fd98dccf4d5103aab3e9
format: sdf
definition:
  Mrv0541 02231215412D          

 13 13  0  0  0  0            999 V2000
    4.0306    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01740

> <SMILES>
CCCCC1=NC(N)=[Se]=C1CCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2Se/c1-3-5-7-8-9(6-4-2)13-10(11)12-8/h3-7,11H2,1-2H3

> <INCHI_KEY>
InChIKey=NRAIMIFVIWEEAR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.832255922253854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
246.063520414

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18N2Se

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-5-propyl-1$l^{4},3-selenazol-2-amine

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
4.218699999999999

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
245.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.408772245084062

> <JCHEM_PKA_STRONGEST_BASIC>
2.608459699454488

> <JCHEM_POLAR_SURFACE_AREA>
38.379999999999995

> <JCHEM_REFRACTIVITY>
65.24849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-butyl-5-propyl-1$l^{4},3-selenazol-2-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-4-Butyl-5-Propylselenazole

$$$$


name: 693
definition_checksum: a18b90fdb2aad0b553eb04bade4abb76
format: sdf
definition:
693
  Mrv0541 02241214212D          

 34 37  0  0  0  0            999 V2000
    3.6140    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    0.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    1.6624    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4004   -0.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.4166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3845   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -2.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -0.7021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1470   -2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -2.8455    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    1.4413    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5595    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    0.7269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  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 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  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
M  CHG  4   9   1  19  -1  23  -1  27  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01741

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1

> <INCHI_KEY>
InChIKey=XCOFROALSAFROV-CQSZACIVSA-L

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.856569057782565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
460.118297879

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C24H17FN4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(3-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-5-(2-fluorophenyl)-4-oxidophenyl)butanedioate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.1829017613870385

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MASS>
460.414

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.646155386915157

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.386602806451134

> <JCHEM_PKA_STRONGEST_BASIC>
10.598611357549858

> <JCHEM_POLAR_SURFACE_AREA>
183.61

> <JCHEM_REFRACTIVITY>
174.24909999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-5-(2-fluorophenyl)-4-oxidophenyl)butanedioate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01741

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_17693

$$$$


definition_checksum: 3dba16e46783f9b7ad811da09e2d16dd
format: sdf
definition:
  Mrv0541 02231215412D          

 10 10  0  0  1  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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  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  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  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>
DB01742

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1

> <INCHI_KEY>
InChIKey=XKFPNHDGLSYZRC-SSDOTTSWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.564295939497175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
141.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3R)-3-methylpiperidin-1-yl]ethan-1-one

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.6324027613333332

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MASS>
141.2108

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.017820602080592773

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
40.8729

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3R)-3-methylpiperidin-1-yl]ethanone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01742

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3r)-1-Acetyl-3-Methylpiperidine

$$$$


definition_checksum: e4be7ff845ea24cf82440c8c036e40e8
format: sdf
definition:
  Mrv0541 02231215412D          

 94 97  0  0  1  0            999 V2000
   -0.6308    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -0.3858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5804   -0.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3551    0.3189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    1.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8507    1.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    2.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -2.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -2.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -3.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    1.2393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.0559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8778   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -1.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -1.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -0.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113   -0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    0.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982   -0.9840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3496   -1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694   -2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -2.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -3.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -2.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726   -0.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7322   -2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866   -1.5619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2705   -0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -0.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5177   -2.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2860   -1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892   -1.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6110   -2.6766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1557   -3.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3322   -3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8769   -4.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0534   -3.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -4.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663   -5.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -4.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407   -2.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610   -3.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5554   -3.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9116   -3.3948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9031   -2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6133   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -3.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9505   -3.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7906   -4.6514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3007   -5.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6307   -6.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4505   -6.1637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9404   -5.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6104   -4.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1003   -4.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7704   -3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2602   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9303   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0801   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5699   -2.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4100   -3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9201   -4.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2501   -4.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7602   -5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0901   -6.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9099   -6.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3998   -5.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2399   -7.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0597   -7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3896   -8.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2094   -8.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8997   -8.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    2.3718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2093    3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    3.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
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  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
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 12 20  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 51 59  1  6  0  0  0
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 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
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 72 73  1  1  0  0  0
 68 73  1  0  0  0  0
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  8 92  1  1  0  0  0
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 92 94  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01743

> <SMILES>
C[C@@H](O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](CCCN(O)C=O)NC(=O)[C@@H](CCCCNC1=O)NC(=O)[C@@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H]1CCN[C@H]2N1C1=CC(O)=C(O)C=C1C=C2NC(=O)CCC(O)=O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C55H85N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-45,58,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/t27-,28-,30-,31-,32-,33-,35+,36+,37-,43-,44-,45+/m1/s1

> <INCHI_KEY>
InChIKey=IXTLVPXCZJJUQB-BXEOTLQGSA-N

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
133.5717075140811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_EXACT_MASS>
1335.605507489

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C55H85N17O22

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,4aS)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(3R,6R,9R,12R)-3,6-bis[(1R)-1-hydroxyethyl]-9-[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-8,9-dihydroxy-1H,2H,3H,4H,4aH-pyrimido[1,2-a]quinolin-5-yl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-12.250018774657429

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MASS>
1336.3641

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.191957009526012

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6020838566007463

> <JCHEM_PKA_STRONGEST_BASIC>
11.849767977029435

> <JCHEM_POLAR_SURFACE_AREA>
607.93

> <JCHEM_REFRACTIVITY>
333.1847000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyoverdine-chromophore

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01743

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyoverdine-Chromophore

$$$$


definition_checksum: 3f3b0c882abca75872ee151b9a8a524a
format: sdf
definition:
  Mrv0541 02231215412D          

 11 12  0  0  1  0            999 V2000
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01744

> <SMILES>
CC1(C)[C@H]2CC[C@]1(C)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1

> <INCHI_KEY>
InChIKey=DSSYKIVIOFKYAU-OIBJUYFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.73362214102135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
152.120115134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.5529855899999996

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
152.2334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.485708558665737

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.492000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camphor

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Camphor

$$$$


definition_checksum: eba36e662b7fbfca080c7ea7deec3b9d
format: sdf
definition:
  Mrv0541 02231215412D          

 37 40  0  0  1  0            999 V2000
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   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   -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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 13 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB01745

> <SMILES>
COC(=O)C1CCN(CC1)C(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)NS(=O)(=O)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1

> <INCHI_KEY>
InChIKey=JJLGQWCKMHPBEB-DEOSSOPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
54.561028189284585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
522.19369078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H30N4O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-4-carboxylate

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.8994950697354651

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
522.616

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.553040581713113

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.019778340723779

> <JCHEM_PKA_STRONGEST_BASIC>
11.471687593650726

> <JCHEM_POLAR_SURFACE_AREA>
142.64999999999998

> <JCHEM_REFRACTIVITY>
151.19939999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalene-2-sulfonamido)propanoyl]piperidine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester

$$$$


