# compounds

name: DTM
definition_checksum: 37448bfa00353f4e197014f0c2cd8433
format: sdf
definition:
DTM
  Mrv0541 02231216332D          

 27 29  0  0  0  0            999 V2000
   -4.2302   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -1.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9447   -1.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    0.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -1.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -0.0477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    2.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -0.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6 23  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02919

> <SMILES>
COC1=CC(CN(C)C2=CN=C3N=C(N)N=C(N)C3=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)

> <INCHI_KEY>
InChIKey=PUOZHLHNKHRTOW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
37.740835819967835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
370.1753386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N6O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.507289488666667

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
370.4057

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.083320465170384

> <JCHEM_PKA_STRONGEST_BASIC>
4.29724670934639

> <JCHEM_POLAR_SURFACE_AREA>
121.64

> <JCHEM_REFRACTIVITY>
106.30749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02919

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: 997dd24348319afca890c7bafc631fb1
format: sdf
definition:
  Mrv0541 02231216332D          

 44 51  0  0  0  0            999 V2000
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    2.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -2.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    4.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    5.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  3  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 35  2  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 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
 40 42  2  0  0  0  0
 37 43  2  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  3   9  -1  23   2  28  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02920

> <SMILES>
CC1=C(C=C)C2=CC3=[N-]4C(=CC5=C(CCC(O)=O)C(C)=C6N5[Zn++]44N2C1=CC1=[N-]4C(C(C)=C1C=C)=C6O)C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;

> <INCHI_KEY>
InChIKey=GKGQUBKNYNPVCL-GYHFSKQYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
70.41369857635362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
640.166416732

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H32N4O5Zn

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,14-bis(2-carboxyethyl)-4,19-diethenyl-7-hydroxy-5,9,15,20-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1-bis(ylium)-2,23-diuide

> <JCHEM_MASS>
642.051

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
109.02000000000001

> <JCHEM_REFRACTIVITY>
178.07780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10,14-bis(2-carboxyethyl)-4,19-diethenyl-7-hydroxy-5,9,15,20-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1-bis(ylium)-2,23-diuide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02920

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zn(Ii)-(20-Oxo-Protoporphyrin Ix)

$$$$


definition_checksum: b318e8baf3b2614424497bd2f40064e6
format: sdf
definition:
  Mrv0541 02231216332D          

 18 20  0  0  1  0            999 V2000
    1.7566    3.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    1.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337    1.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    3.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2425    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.0612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5525   -0.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -0.7286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4975   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -1.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -0.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7434   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  4  1  1  0  0  0
 10 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
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02921

> <SMILES>
CC1=CN(C(=O)NC1=O)[C@]12C[C@H]1[C@H](CO)[C@@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1

> <INCHI_KEY>
InChIKey=XRMLXZVSFIBRRJ-PEFMBERDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.28886535260633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
252.11100701

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.5558155176666664

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MASS>
252.2664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.713467421396107

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.303802682610284

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6334554349435377

> <JCHEM_POLAR_SURFACE_AREA>
89.87

> <JCHEM_REFRACTIVITY>
62.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]-5-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(South)-Methanocarba-Thymidine

$$$$


definition_checksum: 97b1f22caf938de7db74618b86e9f61e
format: sdf
definition:
  Mrv0541 02231216332D          

 11 10  0  0  0  0            999 V2000
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 F   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
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02922

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H

> <INCHI_KEY>
InChIKey=AKVXSYUWYXOLMY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.447828356443438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
183.995898538

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H2F6O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexafluoropropane-2,2-diol

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.2616984336666666

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
184.0372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.009158143029913

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.989065579635341

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0459121953640755

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
20.298999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexafluoroacetone hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02922

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexafluoroacetone Hydrate

$$$$


name: BPY
definition_checksum: f04c2d196ec6ee9438b1703b1854d9c2
format: sdf
definition:
BPY
  Mrv0541 02231216332D          

 14 15  0  0  0  0            999 V2000
   -1.1069    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -1.2582    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 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02923

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H

> <INCHI_KEY>
InChIKey=YKOQAAJBYBTSBS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.683880787878177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
186.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenylbenzene-1,2-diol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.013340534666666

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
186.2066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.547348050699604

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.154614348698352

> <JCHEM_PKA_STRONGEST_BASIC>
-6.30384536415754

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
55.156000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biphenyl-2,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02923

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Biphenyl-2,3-Diol

$$$$


definition_checksum: 63fbc812223d5b212b37467237c4c531
format: sdf
definition:
  Mrv0541 02231216332D          

 11 12  0  0  1  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    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
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    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    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02924

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1

> <INCHI_KEY>
InChIKey=CCEFMUBVSUDRLG-KXUCPTDWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.1935689742117

> <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>
(1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.319031143333333

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
152.2334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224524158920892

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
45.24080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-limonene 1,2-epoxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02924

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Limonene 1,2-Epoxide

$$$$


definition_checksum: fcbcac9456a2be05d78467c215041694
format: sdf
definition:
  Mrv0541 02231216332D          

 25 27  0  0  0  0            999 V2000
    3.4656    0.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -0.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.4741    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  7 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>
DB02925

> <SMILES>
NS(=O)(=O)C1=CC(=CC(N2CCCC2)=C1OC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)

> <INCHI_KEY>
InChIKey=UJEWTUDSLQGTOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.847205273350674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
362.093642386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenoxy-3-(pyrrolidin-1-yl)-5-sulfamoylbenzoic acid

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.2509880019999997

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
362.4

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.613149397040196

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.67541364054576

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6197086963948472

> <JCHEM_POLAR_SURFACE_AREA>
109.93

> <JCHEM_REFRACTIVITY>
93.68250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piretanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02925

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Piretanide

> <BRANDS>
Piretanide

$$$$


definition_checksum: a2f1f3b70e514fca65a477d7e30db2ee
format: sdf
definition:
  Mrv0541 02231216342D          

 20 19  0  0  1  0            999 V2000
   11.1888   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -2.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7599   -2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02927

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=UJJZZEABROBUCE-JGVFFNPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.17867327362098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
312.108637548

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H21N2O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.0098431647563821

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
312.2567

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.233425055023437

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0932730973875997

> <JCHEM_PKA_STRONGEST_BASIC>
9.420312559492633

> <JCHEM_POLAR_SURFACE_AREA>
159.17999999999998

> <JCHEM_REFRACTIVITY>
68.7576

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mixed Carbamic Phosphoric Acid Anhydride of 7,8-Diaminononanic Acid

$$$$


definition_checksum: 44b80dc3b1e2a048e7512cdc177174db
format: sdf
definition:
  Mrv0541 02231216342D          

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

> <DATABASE_ID>
DB02928

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=OIXIYIGKZVEKPI-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.425577874605416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
212.079706882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(5-amino-2,4-dihydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.6656729081235477

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
212.2026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.99355012538043

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9890627681116748

> <JCHEM_PKA_STRONGEST_BASIC>
9.048292414400718

> <JCHEM_POLAR_SURFACE_AREA>
129.8

> <JCHEM_REFRACTIVITY>
53.778500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(5-amino-2,4-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02928

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-6-Hydroxy-Tyrosine

$$$$


name: K21
definition_checksum: 1f61c486c4d76563a2c2d31aa741b070
format: sdf
definition:
K21
  Mrv0541 02231216342D          

 30 33  0  0  0  0            999 V2000
   -4.6304    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    0.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    2.1341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -0.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449    0.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 29  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 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02929

> <SMILES>
COC1=CC2=C(SCCN(C2)C(=O)CCN2CCC(CC3=CC=CC=C3)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3

> <INCHI_KEY>
InChIKey=KCWGETCFOVJEPI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.34017112306465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
424.218448968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-yl)propan-1-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.025141516

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MASS>
424.599

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.4438067222207

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
125.8432

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02929

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
K201

$$$$


definition_checksum: e108378cb5357e38713ba2e76ffcce3c
format: sdf
definition:
  Mrv0541 02231216342D          

 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  2  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    4.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    2.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0260    2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.5796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2703    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  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  6  0  0  0
 24 26  1  1  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>
DB02930

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(S)=O)[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>
40.565197821644475

> <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({[hydroxy(sulfanyl)phosphoryl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-5.957932478789434

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
523.247

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.7161109241111725

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6926741315589027

> <JCHEM_PKA_STRONGEST_BASIC>
4.993925927123072

> <JCHEM_POLAR_SURFACE_AREA>
258.9

> <JCHEM_REFRACTIVITY>
99.80550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02930

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphothiophosphoric Acid-Adenylate Ester

$$$$


definition_checksum: 60b3c59e876449e4618c5d2de44e52d7
format: sdf
definition:
  Mrv0541 02231216342D          

 63 67  0  0  1  0            999 V2000
   22.1847   -6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5592   -6.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9336   -5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241   -5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1322   -6.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3971   -5.8726    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   20.0226   -6.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7716   -5.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6620   -5.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9701   -5.9475    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   19.4195   -6.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5207   -5.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2782   -6.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5431   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8513   -6.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8081   -7.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113   -7.5092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5619   -6.8173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7380   -6.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0810   -6.1762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8674   -5.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4508   -4.7959    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.0342   -5.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8673   -4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0341   -4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7157   -8.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9188   -8.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8757   -9.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6459   -9.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1651   -8.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9799   -9.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2756   -9.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7565  -10.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9416  -10.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4225  -11.0239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2943   -6.5466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3375   -7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9861   -6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9429   -5.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7212   -6.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4131   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1482   -6.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8401   -5.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7969   -5.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5752   -6.3220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2671   -5.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0022   -6.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6941   -5.7977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.4292   -6.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1210   -5.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0778   -4.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8561   -6.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5480   -5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2831   -6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9750   -5.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0181   -4.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8150   -4.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2643   -5.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0792   -5.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3749   -6.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8558   -6.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0409   -6.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7452   -5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  4  0  0  0  0
 56 57  4  0  0  0  0
 57 58  4  0  0  0  0
 58 59  4  0  0  0  0
 59 60  4  0  0  0  0
 60 61  4  0  0  0  0
 61 62  4  0  0  0  0
 62 63  4  0  0  0  0
 55 63  4  0  0  0  0
 58 63  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02931

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1cnc2ccccc12

> <INCHI_IDENTIFIER>
InChI=1S/C33H47N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26+,27-,28-,32+/m0/s1

> <INCHI_KEY>
InChIKey=WEDBOMCWRKFRNZ-KOGRCXSVSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
89.53725031316067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
966.202346349

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C33H47N9O17P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-7.660848643062672

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
966.763

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8332246957328362

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252286634433457

> <JCHEM_PKA_STRONGEST_BASIC>
5.307257456878045

> <JCHEM_POLAR_SURFACE_AREA>
388.54999999999984

> <JCHEM_REFRACTIVITY>
219.28820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Coa-S-Acetyl Tryptamine

$$$$


name: 198
definition_checksum: d4eddce0475ebc304663a2110f33ab58
format: sdf
definition:
198
  Mrv0541 02231216342D          

 29 30  0  0  0  0            999 V2000
   -2.9292   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581    1.0772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -0.5728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -0.5728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3412   -1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    0.6647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -0.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    1.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    2.7272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    1.9022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    1.9022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 25  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
 22 25  2  0  0  0  0
 23 24  3  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02932

> <SMILES>
C[C@](O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=LKJPYSCBVHEWIU-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.050449113113345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.061040456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14F4N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorobenzene)sulfonyl]-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.70929555

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
430.373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.849797583664767

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.947143367840106

> <JCHEM_PKA_STRONGEST_BASIC>
-4.044979783200156

> <JCHEM_POLAR_SURFACE_AREA>
107.25999999999999

> <JCHEM_REFRACTIVITY>
96.58950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02932

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2r)-N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-3-[(4-Fluorophenyl)Sulfonyl]-2-Hydroxy-2-Methylpropanamide

$$$$


name: MTH
definition_checksum: 085162c8c24711cd95c0bf8f2b19bb6e
format: sdf
definition:
MTH
  Mrv0541 02231216342D          

 24 26  0  0  0  0            999 V2000
   -2.0083   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -2.3060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -1.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7597   -0.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -0.5881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3349   -0.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -1.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2799   -2.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.0794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2799    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    1.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    3.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    1.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    0.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -0.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -1.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -1.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    0.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  6  0  0  0
  5 10  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  1  0  0  0
  8  9  1  6  0  0  0
  8 23  1  1  0  0  0
 10 11  1  1  0  0  0
 10 24  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  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 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02933

> <SMILES>
[H][C@]1(CSC)O[C@@]([H])(N2C=CC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1

> <INCHI_KEY>
InChIKey=WBPLMFVTQMIPLW-MFYTUXHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80163940263688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
296.094311088

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N4O3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.20401108433333323

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MASS>
296.345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.013657794076376

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.47355740481343

> <JCHEM_PKA_STRONGEST_BASIC>
7.196284387675183

> <JCHEM_POLAR_SURFACE_AREA>
106.42

> <JCHEM_REFRACTIVITY>
76.2052

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S)-2-{4-aminopyrrolo[2,3-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02933

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-Deoxy-5'-(Methylthio)-Tubercidin

$$$$


definition_checksum: 892143c145265dcd4fa04f047bb33482
format: sdf
definition:
  Mrv0541 02231216342D          

 20 22  0  0  1  0            999 V2000
   -0.6955    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  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
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  6 11  1  1  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
 11 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
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02934

> <SMILES>
C[C@H](O)[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9+,10-,12+/m0/s1

> <INCHI_KEY>
InChIKey=XJZDIUOABWMPLZ-DLOONRPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.581328389753697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
280.11715502

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H16N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-2-[(1S)-1-hydroxyethyl]-5-(6-methyl-9H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.3085502540000002

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
280.2798

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.85055111178059

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449651777013568

> <JCHEM_PKA_STRONGEST_BASIC>
4.223417568192936

> <JCHEM_POLAR_SURFACE_AREA>
113.52

> <JCHEM_REFRACTIVITY>
67.192

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R)-2-[(1S)-1-hydroxyethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02934

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(6-Deoxy-Alpha-L-Talofuranosyl)-6-Methylpurine

$$$$


definition_checksum: 8f54ca548745f1c1c05c91cc371b16ff
format: sdf
definition:
  Mrv0541 02231216342D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02935

> <SMILES>
COCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3

> <INCHI_KEY>
InChIKey=SBZXBUIDTXKZTM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.501249159118984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
134.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-2-(2-methoxyethoxy)ethane

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.030598418333333724

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MASS>
134.1736

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.65201170102531

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
35.09949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diglyme

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02935

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methoxy-2-(2-Methoxyethoxy)Ethane

$$$$


name: 6IN
definition_checksum: 8bd2de1b0981350da0ad7d6831288b7e
format: sdf
definition:
6IN
  Mrv0541 02231216342D          

 28 30  0  0  0  0            999 V2000
    0.8492   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    2.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    2.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637   -1.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -2.6202    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 22  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02936

> <SMILES>
CC1=C(CC(N)=O)C2=C(C=CC(OCCCC(O)=O)=C2)N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)

> <INCHI_KEY>
InChIKey=STENXUCYNKOBHJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.7028446854371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
380.173607266

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[1-benzyl-3-(carbamoylmethyl)-2-methyl-1H-indol-5-yl]oxy}butanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.896509974666666

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
380.437

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.263920332456436

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1564378101495265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1898385470005004

> <JCHEM_POLAR_SURFACE_AREA>
94.55000000000001

> <JCHEM_REFRACTIVITY>
106.93549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[1-benzyl-3-(carbamoylmethyl)-2-methylindol-5-yl]oxy}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02936

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Butyric Acid

$$$$


definition_checksum: b416eec8578466e742d729d5cdb807fe
format: sdf
definition:
  Mrv0541 02231216342D          

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

> <DATABASE_ID>
DB02937

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19AsN5O12P2/c13-9-6-10(15-3-14-9)17(4-16-6)11-8(19)7(18)5(28-11)1-27-31(25,26)29-30(23,24)2-12(20,21)22/h3-5,7-8,11,18-22H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)/t5-,7-,8+,11+/m0/s1

> <INCHI_KEY>
InChIKey=ACTCPZXBRDYEOC-WOIOKPISSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
41.01955747373168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
549.972140538

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19AsN5O12P2

> <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}methyl)-$l^{5}-arsanetriyl

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-6.476105464916067

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
550.164

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6786107482788437

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.869368234064102

> <JCHEM_PKA_STRONGEST_BASIC>
4.997216017775175

> <JCHEM_POLAR_SURFACE_AREA>
273.05999999999995

> <JCHEM_REFRACTIVITY>
94.0091

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e+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)methyl]-$l^{5}-arsanetriyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02937

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate

$$$$


definition_checksum: ca96d266fb1c68badfac82118062294b
format: sdf
definition:
  Mrv0541 02231216342D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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>
DB02938

> <SMILES>
CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

> <INCHI_KEY>
InChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.331230708854495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
130.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanoic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2554647926666664

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
130.1849

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.14789305632963

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
35.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02938

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptanoic Acid

$$$$


name: 1PB
definition_checksum: fcb43198898407f0cd9ae4801a114780
format: sdf
definition:
1PB
  Mrv0541 02231216342D          

 16 17  0  0  0  0            999 V2000
    0.7021    3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    2.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    2.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02939

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+

> <INCHI_KEY>
InChIKey=NJJOGKAVAWZLAU-NTUHNPAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.46405479810517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
208.125200512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1E)-4-phenylbut-1-en-1-yl]benzene

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.1195241813333325

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MASS>
208.2982

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.71480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1E)-4-phenylbut-1-en-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02939

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(1e)-4-Phenylbut-1-Enyl]Benzene

$$$$


name: TZB
definition_checksum: 33aece98ea2c4e45d5201401113335b2
format: sdf
definition:
TZB
  Mrv0541 02231216342D          

 13 13  0  0  0  0            999 V2000
    0.0309   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -0.1040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    1.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2454    2.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    0.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    2.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    1.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 13  1  1  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02940

> <SMILES>
[H][C@@]1(CSC(=N1)C(\N)=C\C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1

> <INCHI_KEY>
InChIKey=FDEYZMSECWCRCN-DWFCDSDJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.399153598350196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
186.046298264

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.23480359761853073

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
186.231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5971007462854345

> <JCHEM_PKA_STRONGEST_BASIC>
4.234682430923701

> <JCHEM_POLAR_SURFACE_AREA>
75.68

> <JCHEM_REFRACTIVITY>
48.67250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02940

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid

$$$$


definition_checksum: e80127ea95405ddbd0f1cfab143017aa
format: sdf
definition:
  Mrv0541 02231216342D          

 16 15  0  0  1  0            999 V2000
    9.9513    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5224    1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02941

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1

> <INCHI_KEY>
InChIKey=NHQUUILSXUJSSP-RKDXNWHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.19408800851953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
231.147058165

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H21NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(1R)-1-aminoethyl]nonanedioic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-1.4635279207792655

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MASS>
231.2887

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.773783538483739

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9848623691283205

> <JCHEM_PKA_STRONGEST_BASIC>
10.46472931629217

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
59.018600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1R)-1-aminoethyl]nonanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02941

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1-Aminoethyl)Nonanedioic Acid

$$$$


definition_checksum: 1016b1600c615826944115bdda19f234
format: sdf
definition:
  Mrv0541 02231216342D          

 20 20  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  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  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 13 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02942

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4-,5+,6-

> <INCHI_KEY>
InChIKey=PUVHMWJJTITUGO-KNBDEEDGSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
24.91333240782577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
339.996048936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O12P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-4.029141714666666

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
340.1157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4625057588065755

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8580680962311988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.647761095569079

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
57.520799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02942

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inositol 1,3-Bisphosphate

$$$$


definition_checksum: 3b0aa47db6a413a25d0e44d0805c22db
format: sdf
definition:
  Mrv0541 02231216342D          

 26 26  0  0  1  0            999 V2000
   12.1243    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    8.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    7.9184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    7.2039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9368    7.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    5.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    6.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    9.3474    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  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02943

> <SMILES>
COC1=CC=C(CSC[C@@H](NC(=O)CCCN)C(=O)NCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=OMOPDEZZBQHMGS-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.66578478500054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
383.151491615

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25N3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-2.6280903123079344

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
383.463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.321777308283604

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363780127530599

> <JCHEM_PKA_STRONGEST_BASIC>
9.987659381238261

> <JCHEM_POLAR_SURFACE_AREA>
130.75

> <JCHEM_REFRACTIVITY>
99.06099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02943

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-Aminobutanoyl)-S-(4-Methoxybenzyl)-L-Cysteinylglycine

$$$$


definition_checksum: fe9f6963722198b561bb09a66772259c
format: sdf
definition:
  Mrv0541 02231216342D          

 13 13  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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   -1.6500    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  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02945

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6+/m1/s1

> <INCHI_KEY>
InChIKey=AEMOLEFTQBMNLQ-CLQWQSTFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.032491262635453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
194.042652674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10O7

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MASS>
194.1394

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863365702254773

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02945

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Iduronic Acid

$$$$


definition_checksum: 6c82609a8d23ae56d8e383ba7452c4ae
format: sdf
definition:
  Mrv0541 02231216342D          

 20 21  0  0  1  0            999 V2000
    2.1023   -0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -2.2483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0035   -2.9627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7180   -3.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -3.7105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -2.8908    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   -2.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -1.4698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4870   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375   -1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560   -2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312   -2.5985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3240   -2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02946

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m0/s1

> <INCHI_KEY>
InChIKey=RXDMAYSSBPYBFW-PKFCDNJMSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.014418867885844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
333.045397324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H18Cl3NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S)-2,2-dichloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.936502791

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MASS>
334.669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.808353860548795

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8405106566555185

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
84.2848

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carpropamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02946

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carpropamide

$$$$


definition_checksum: 1e5f2adf3797bc24062024ad87f68d4d
format: sdf
definition:
  Mrv0541 02231216352D          

 19 21  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 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 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -3.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  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
  7 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02947

> <SMILES>
NC1=NC(F)=NC2=C1N=CN2[C@H]1C[C@@H](O)[C@H](CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6-/m1/s1

> <INCHI_KEY>
InChIKey=ZWPYUXAXLRFWQC-NGJCXOISSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.026851050013665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
269.09241748

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12FN5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.5693647110000001

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
269.2324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.784552677806726

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88666359391054

> <JCHEM_PKA_STRONGEST_BASIC>
0.7392036756463094

> <JCHEM_POLAR_SURFACE_AREA>
119.31000000000002

> <JCHEM_REFRACTIVITY>
62.548500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02947

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Fluoro-2'-Deoxyadenosine

$$$$


definition_checksum: 905134c74e21ae599e33df81bc9a0314
format: sdf
definition:
  Mrv0541 02231216352D          

 11 10  0  0  0  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 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
    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 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02948

> <SMILES>
ON(CCCP(O)(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)

> <INCHI_KEY>
InChIKey=GJXWDTUCERCKIX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.062126568414811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
183.029658947

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10NO5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(N-hydroxyformamido)propyl]phosphonic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-2.2112333496666663

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
183.0997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.086501276307883

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8097414600370398

> <JCHEM_PKA_STRONGEST_BASIC>
-5.640349013307451

> <JCHEM_POLAR_SURFACE_AREA>
98.07

> <JCHEM_REFRACTIVITY>
36.834900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(N-hydroxyformamido)propylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02948

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fosmidomycin

$$$$


definition_checksum: da8a36c9cf1c5e3e91ef8e7f54018045
format: sdf
definition:
  Mrv0541 02231216352D          

 44 51  0  0  1  0            999 V2000
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    4.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -4.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -4.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  2  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 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
 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  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
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 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
  2 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 33 29  1  1  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 15  1  6  0  0  0
 34 35  1  0  0  0  0
 35  5  1  1  0  0  0
 12 35  1  0  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 27 36  1  0  0  0  0
 16 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
 40 42  2  0  0  0  0
 37 43  2  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02949

> <SMILES>
CC1=C2C=C3[C@@H](C(O)=C)C(C)=C4C=C5N6C(=CC7=C(CCC(O)=O)C(C)=C8C=C([C@@H]1C=C)N2[Fe@@]6(N34)N78)C(CCC(O)=O)=C5C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26;/h7,12-15,21,34,39H,1,6,8-11H2,2-5H3,(H,40,41)(H,42,43);/q-4;+4/b24-12-,28-13-,29-15-,31-14-;/t21-,34-;/m1./s1

> <INCHI_KEY>
InChIKey=JCECKEHNPXVLGS-SJHVGCKASA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
70.75822476703235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
634.187862351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H34FeN4O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
-2.5050760188837478

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
634.503

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.748664719997677

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1380171680223423

> <JCHEM_PKA_STRONGEST_BASIC>
10.311972697171933

> <JCHEM_POLAR_SURFACE_AREA>
109.48000000000002

> <JCHEM_REFRACTIVITY>
174.59320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02949

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Acetyl-Protoporphyrin Ix

$$$$


name: HMD
definition_checksum: ebf26751f29a05c962080a36dd7b5abc
format: sdf
definition:
HMD
  Mrv0541 02231216352D          

 21 23  0  0  0  0            999 V2000
   -2.9037   -0.8093    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -2.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    1.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -1.4768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    2.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    1.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537    2.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -0.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8092   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -1.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    0.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3477    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 21  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02950

> <SMILES>
[H][C@@]12C=C(Br)N=C1C(=O)NCC[C@]2([H])C1=NC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=QPCBNXNDVYOBIP-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.648834264681483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
323.001787236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10BrN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aR,4S)-2-bromo-8-oxo-3aH,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-4-yl]-2-amino-4H-imidazol-4-one

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.05697707333333357

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
324.133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.772833993362052

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.115765005634041

> <JCHEM_PKA_STRONGEST_BASIC>
0.3226959535530832

> <JCHEM_POLAR_SURFACE_AREA>
109.27

> <JCHEM_REFRACTIVITY>
80.33080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hymenialdisine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hymenialdisine

$$$$


definition_checksum: 90e2467c1f016f7dc76b68ef7e3a6834
format: sdf
definition:
  Mrv0541 02231216352D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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>
DB02951

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)

> <INCHI_KEY>
InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.166998610493657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
104.010958616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-oxopropanoic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-0.7513740926666667

> <ALOGPS_LOGS>
0.30

> <JCHEM_MASS>
104.0615

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.009350701452298

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5681387148679744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393691120437987

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
19.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxypyruvic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02951

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxypyruvic Acid

$$$$


definition_checksum: e2b262c9d16ebd770eb43a1e985bfb52
format: sdf
definition:
  Mrv0541 02231216352D          

  7  6  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02952

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)

> <INCHI_KEY>
InChIKey=FUOOLUPWFVMBKG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.32829245165917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
103.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.4082153213259456

> <ALOGPS_LOGS>
0.51

> <JCHEM_MASS>
103.1198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.577008004271203

> <JCHEM_PKA_STRONGEST_BASIC>
9.71978792993218

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
25.210600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-aminoisobutyric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02952

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Aminoisobutyric Acid

$$$$


name: BTP
definition_checksum: f39ace2ee248af3599369ccc9d16cd43
format: sdf
definition:
BTP
  Mrv0541 02231216352D          

 14 14  0  0  0  0            999 V2000
    1.3879    1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    1.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735    0.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6735   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    0.7560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  1  0  0  0
  4 14  1  1  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 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02953

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1

> <INCHI_KEY>
InChIKey=ZUEBVBPVXLQMQR-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.600931774394084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
196.055800318

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-benzyl-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.569147288

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
196.266

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.17606000938367

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.627278066857966

> <JCHEM_PKA_STRONGEST_BASIC>
-9.588231819649792

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.3444

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-benzyl-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02953

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Thiomethyl-3-Phenylpropanoic Acid

$$$$


definition_checksum: 01050cace561a2feb49c768128950d4e
format: sdf
definition:
  Mrv0541 02231216352D          

  9  8  0  0  0  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02954

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
InChIKey=LJSQPIOQKDFEKE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
10.30051554526516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
135.016772275

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H5NO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[carboxy(hydroxy)amino]acetic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.8584136013333332

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
135.0755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.413140171815273

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.484377612355806

> <JCHEM_PKA_STRONGEST_BASIC>
-6.038619220948681

> <JCHEM_POLAR_SURFACE_AREA>
98.07

> <JCHEM_REFRACTIVITY>
24.066300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[carboxy(hydroxy)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02954

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Carboxyhydroxyamino)Ethanoic Acid

$$$$


definition_checksum: cb7b40802de6e49a89acac8f7535b717
format: sdf
definition:
  Mrv0541 02231216352D          

 21 20  0  0  1  0            999 V2000
   -4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1401    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02955

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m0/s1

> <INCHI_KEY>
InChIKey=WBHHMMIMDMUBKC-KQPPXVQYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38080823052685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
298.250794954

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H34O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E,12S)-12-hydroxyoctadec-9-enoic acid

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
5.397079924

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
298.4608

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.401256348683585

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167501938923

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3110906911209161

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
89.07169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ricinoleic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02955

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ricinoleic Acid

$$$$


definition_checksum: 141a67c2880bd20aa673e34a06dea411
format: sdf
definition:
  Mrv0541 02231216352D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  2   1  -1   5  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02956

> <SMILES>
[S-]SSS[S-]

> <INCHI_IDENTIFIER>
InChI=1S/H2S5/c1-3-5-4-2/h1-2H/p-2

> <INCHI_KEY>
InChIKey=FBNHIFPJXGPDIP-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.313012806169457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
159.86035345

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
S5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentasulfane-1,5-diide

> <JCHEM_LOGP>
2.827155256333333

> <JCHEM_MASS>
160.325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.248963005442423

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.82006876759915

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
36.135

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pentasulfide-sulfur

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02956

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pentasulfide-Sulfur

$$$$


definition_checksum: 60119bc15c2ec979f3cdd20d6c2a35aa
format: sdf
definition:
  Mrv0541 02231216352D          

 24 25  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -3.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -4.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 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>
DB02957

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=KYOBSHFOBAOFBF-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
29.374936548143285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
368.02569578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N2O11P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-2.911181674

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
368.1908

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8807694070808423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.21301296157929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645573647317757

> <JCHEM_POLAR_SURFACE_AREA>
203.16

> <JCHEM_REFRACTIVITY>
70.74380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-1H-pyrimidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02957

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Orotidine-5'-Monophosphate

$$$$


definition_checksum: d144b9d527c59178440fd3f78b8513e2
format: sdf
definition:
  Mrv0541 02231216352D          

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

> <DATABASE_ID>
DB02958

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1

> <INCHI_KEY>
InChIKey=KGXZPWNBFWCDRF-CQIZIWTCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.93588595452303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
212.990415051

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO3Se

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-methaneseleninylbutanoic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-4.014408264563235

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MASS>
212.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5960824457556533

> <JCHEM_PKA_STRONGEST_BASIC>
9.113655796640174

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
44.7353

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-4-methaneseleninylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02958

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Selenomethionine Selenoxide

$$$$


definition_checksum: f9d3baa05c8702b24f10014403f5d150
format: sdf
definition:
  Mrv0541 02231216352D          

 15 15  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02960

> <SMILES>
[NH3+]CC1=CC=C(CNCCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1

> <INCHI_KEY>
InChIKey=IHQRRZIPLZXOKB-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.916719423692996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
209.129002798

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C11H17N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-2.3561496893420326

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
209.2649

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5046313665740123

> <JCHEM_PKA_STRONGEST_BASIC>
9.8966952245963

> <JCHEM_POLAR_SURFACE_AREA>
76.97

> <JCHEM_REFRACTIVITY>
69.85620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02960

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Carboxyethylaminomethyl-4-Aminomethylbenzene

$$$$


definition_checksum: 4ff400d10e100c5cc866633d9ec7fb27
format: sdf
definition:
  Mrv0541 02231216352D          

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

> <DATABASE_ID>
DB02961

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
InChIKey=PNNNRSAQSRJVSB-JGWLITMVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.30142200241354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
164.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-2.5214505963333327

> <ALOGPS_LOGS>
0.20

> <JCHEM_MASS>
164.1565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.041430033355205

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.839088443427936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0490444234470298

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
35.8019

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-rhamnose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02961

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Rhamnose

$$$$


definition_checksum: a82f7a0e67d0f37f46a6474a0e90c9cc
format: sdf
definition:
  Mrv0541 02231216352D          

  9 10  0  0  0  0            999 V2000
    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
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  8  9  4  0  0  0  0
  1  9  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02962

> <SMILES>
c1nc2ccccc2n1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

> <INCHI_KEY>
InChIKey=JYZIHLWOWKMNNX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.845245686441098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
117.04527317

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-benzodiazole

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.4820385613333333

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MASS>
117.128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.054511595431802

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
34.085499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzimidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02962

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzimidazole

$$$$


name: CT7
definition_checksum: 2ac66a202901fed08f6ece06cb613447
format: sdf
definition:
CT7
  Mrv0541 02231216352D          

 21 23  0  0  0  0            999 V2000
    2.9182   -1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -1.5150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    0.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    1.3725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    2.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.1175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    2.6100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  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>
DB02963

> <SMILES>
CS(=O)(=O)C1=CC=C(NC2=CC(Cl)=NC3=CC=NN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3

> <INCHI_KEY>
InChIKey=LVNXHNRYPADEAD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.07649574957982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
322.029124013

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11ClN4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-(4-methanesulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
1.8467198006666667

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
322.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.794107456056526

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.958520649316046

> <JCHEM_PKA_STRONGEST_BASIC>
1.3543518065796791

> <JCHEM_POLAR_SURFACE_AREA>
76.36

> <JCHEM_REFRACTIVITY>
91.38280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-(4-methanesulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02963

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-Chloropyrazolo[1,5-a]Pyrimidin-7-Yl)-(4-Methanesulfonylphenyl)Amine

$$$$


definition_checksum: 719a8220170b0d2e31833257369f3305
format: sdf
definition:
  Mrv0541 02231216352D          

 17 18  0  0  1  0            999 V2000
    2.5070   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5105    1.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02964

> <SMILES>
OC[C@H]1O[C@]2(NC(=S)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8-/m1/s1

> <INCHI_KEY>
InChIKey=OEWLGQKSTDZKFN-UXDJRKLDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.693550647326422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
264.041606816

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-sulfanylidene-6-oxa-1,3-diazaspiro[4.5]decan-4-one

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-2.4356276273333335

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MASS>
264.256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.351756375527309

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.212531885966438

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9808774238600906

> <JCHEM_POLAR_SURFACE_AREA>
131.28

> <JCHEM_REFRACTIVITY>
56.9569

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-sulfanylidene-6-oxa-1,3-diazaspiro[4.5]decan-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02964

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8,9,10-Trihydroxy-7-Hydroxymethyl-2-Thioxo-6-Oxa-1,3-Diaza-Spiro[4.5]Decan-4-One

$$$$


definition_checksum: 6ebff281ab7dd7fe6800cec58b392881
format: sdf
definition:
  Mrv0541 02231216352D          

 17 16  0  0  1  0            999 V2000
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.7914    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
  2 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>
DB02965

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/t4-,16-/m0/s1

> <INCHI_KEY>
InChIKey=MDGVOXPIIICZEK-LQMFNZFOSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
24.7431532605965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
290.044991434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H15N4O6PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(S)-amino(sulfoamino)phosphoryl]amino}pentanoic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-4.500907087175406

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
290.235

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.851713461891093

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0492858123556958

> <JCHEM_PKA_STRONGEST_BASIC>
9.332836738464163

> <JCHEM_POLAR_SURFACE_AREA>
184.83999999999997

> <JCHEM_REFRACTIVITY>
57.8507

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-{[(S)-amino(sulfoamino)phosphoryl]amino}pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02965

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ndelta-(N'-Sulphodiaminophosphinyl)-L-Ornithine

$$$$


definition_checksum: e7fd9baddb548536105d8460dc0ac5d9
format: sdf
definition:
  Mrv0541 02231216352D          

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

> <DATABASE_ID>
DB02966

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=DBWPFHJYSTVBCZ-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.71795168624327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
217.049883964

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8FN3O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-3.8016579039263028

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
217.1545

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.655025151928454

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7217032326320747

> <JCHEM_PKA_STRONGEST_BASIC>
8.560068722270687

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
44.848600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluoro-willardiine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02966

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluoro-Willardiine

$$$$


definition_checksum: 4be34f141aced3ec0b39e165f2e7f804
format: sdf
definition:
  Mrv0541 02231216352D          

  9  9  0  0  0  0            999 V2000
    2.1913    1.6913    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 N   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
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02967

> <SMILES>
CCN1C(=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3

> <INCHI_KEY>
InChIKey=HDFGOPSGAURCEO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.992895940408747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
125.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.05541890466666666

> <ALOGPS_LOGS>
0.31

> <JCHEM_MASS>
125.1253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.316433442691647

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
32.9967

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethylmaleimide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02967

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Ethylmaleimide

$$$$


definition_checksum: 1c97a46b1a892d049c206261192cb168
format: sdf
definition:
  Mrv0541 02231216352D          

 30 31  0  0  1  0            999 V2000
    4.0774    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    0.4849    0.0000 S   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
    2.1904    0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9605    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    2.6907    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1400    1.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 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
 11 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  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  CHG  2   9  -1  29  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02968

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14+,15+/m1/s1

> <INCHI_KEY>
InChIKey=USNINKBPBVKHHZ-RZFFKMDDSA-L

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.402946233358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
437.125670795

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C19H23N3O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-[(1S)-2-[(2R)-2-amino-2-carboxylatoethoxy]-2-oxo-1-(2-phenylacetamido)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-4.111550061649402

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
437.467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8377159642292296

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3424679594746705

> <JCHEM_PKA_STRONGEST_BASIC>
8.604227691177691

> <JCHEM_POLAR_SURFACE_AREA>
173.70999999999998

> <JCHEM_REFRACTIVITY>
127.82860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penicillin G acyl-serine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02968

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Penicillin G Acyl-Serine

$$$$


definition_checksum: 8cbe6e0f619fb3b9c14ca65f81fda84c
format: sdf
definition:
  Mrv0541 02231216352D          

  9  9  0  0  0  0            999 V2000
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   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 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
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02969

> <SMILES>
CC1=C(CCO)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

> <INCHI_KEY>
InChIKey=BKAWJIRCKVUVED-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.92331800771578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
143.040484605

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NOS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.4171596229999998

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MASS>
143.207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.619949149474245

> <JCHEM_PKA_STRONGEST_BASIC>
3.1150787325818534

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
37.323299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methyl-5-Hydroxyethylthiazole

$$$$


definition_checksum: b36fa4f13cf0ed50600f89005e560a52
format: sdf
definition:
  Mrv0541 02231216362D          

 10 10  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02970

> <SMILES>
CCCC1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3

> <INCHI_KEY>
InChIKey=WKURVXXDGMYSDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.263725405402184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
135.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-propylaniline

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.5468785813333334

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
135.2062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.380193448498544

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
45.00160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propyl-aniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02970

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Propyl-Aniline

$$$$


definition_checksum: 18c9ef0bf27040c33eea14641b495dcb
format: sdf
definition:
  Mrv0541 02231216362D          

 11 10  0  0  1  0            999 V2000
    2.9980    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 O   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>
DB02971

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=FDDYPVBIHWFLOI-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.99121236019599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
162.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-(2-aminoethoxy)butanoic acid

> <ALOGPS_LOGP>
-3.73

> <JCHEM_LOGP>
-4.390947656190154

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MASS>
162.187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.446204973137564

> <JCHEM_PKA_STRONGEST_BASIC>
9.753577734327868

> <JCHEM_POLAR_SURFACE_AREA>
98.57

> <JCHEM_REFRACTIVITY>
39.607400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-4-(2-aminoethoxy)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02971

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-4-(2-Amino-Ethoxy)-Butyric Acid

$$$$


definition_checksum: 77ba0a258e8319b011c4f7793187af07
format: sdf
definition:
  Mrv0541 02231216362D          

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

> <DATABASE_ID>
DB02972

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10H,2,8,11H2,1H3/t10-/m0/s1

> <INCHI_KEY>
InChIKey=IOLQWLOHKZENDW-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.108205688926212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
149.120449485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-phenylbutan-2-amine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.3267728766666664

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
149.2328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.043211676409015

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
48.229200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzyl-(R)-propylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02972

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Benzyl-(R)-Propylamine

$$$$


name: 106
definition_checksum: a0ce59b573a85cf3f56f9daa74ad5802
format: sdf
definition:
106
  Mrv0541 02231216362D          

 23 25  0  0  0  0            999 V2000
    0.7292   -2.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   -2.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743   -0.6044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -1.2314    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    2.7057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    2.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    2.4507    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
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  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
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02973

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)\N=N\C1=C2C=C(Br)C=CC2=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)/b19-18+

> <INCHI_KEY>
InChIKey=BWTHJLODYBOEIY-VHEBQXMUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.31487752869181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
391.957873511

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9BrN4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(E)-2-(5-bromo-2-oxo-2H-indol-3-yl)diazen-1-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
1.538467883

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
393.215

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.02527347564391

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9997919766332602

> <JCHEM_POLAR_SURFACE_AREA>
114.30999999999999

> <JCHEM_REFRACTIVITY>
92.91349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-(5-bromo-2-oxoindol-3-yl)diazen-1-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02973

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide

$$$$


definition_checksum: 3e8c47f7101b611c1f620a4d2b8e25bc
format: sdf
definition:
  Mrv0541 02231216362D          

 12 13  0  0  0  0            999 V2000
    0.7145    6.7661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
  8 12  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02974

> <SMILES>
ClC1=CC=C(C=C1)c1cncn1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.534309341429147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
177.021950909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H6ClN2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-chlorophenyl)imidazole

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.357981517333333

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
177.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.297030587272095

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
47.948299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-chlorophenyl)imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02974

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-Chlorophenyl)Imidazole

$$$$


definition_checksum: f78b79310def555c52b26376ebd12940
format: sdf
definition:
  Mrv0541 02231216362D          

 87 97  0  0  1  0            999 V2000
   10.7427    3.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9786    2.9758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    1.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02975

> <SMILES>
CNC(=O)C[C@@H]1NC(=O)C2=CSC(=N2)C2=CC=C(N=C2C2=CSC(=N2)C2=CSC(=N2)[C@@H](NC(=O)CNC(=O)C2=C(COC)SC(=N2)[C@@H](NC(=O)C2=C(C)SC1=N2)C(C)C)[C@@H](O)C1=CC=CC=C1)C1=NC(=CS1)C1=N[C@H](CO1)C(=O)N1CCC[C@@H]1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30+,35+,39-,43-,44-/m0/s1

> <INCHI_KEY>
InChIKey=JMDULECOHIXMNX-RGTZWTTFSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
131.65788667527977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
1289.258057195

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C56H55N15O10S6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-{[(4R)-2-{2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.2684906909999984

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
1290.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.592139387528206

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.112540395595127

> <JCHEM_PKA_STRONGEST_BASIC>
0.3033056602608598

> <JCHEM_POLAR_SURFACE_AREA>
350.18

> <JCHEM_REFRACTIVITY>
350.4893000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-{[(4R)-2-{2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-25-isopropyl-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02975

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ge2270a

$$$$


definition_checksum: 431c4694e7436bfde56f769535d75aae
format: sdf
definition:
  Mrv0541 02231216362D          

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  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  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
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02976

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6+,8-,9-,10+,11-,12-,13-,14+/m1/s1

> <INCHI_KEY>
InChIKey=NGTCPFGWXMBZEP-IRCXUGDUSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
45.749649681718665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
568.050683927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23FN2O16P2

> <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,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-4.105516304666667

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MASS>
568.2928

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.155445810321182

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7311594968845387

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981111056554834

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
104.76369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+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,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02976

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridine-5'-Monophosphate 2-Deoxy-2-Fluoro-Galactopyranosyl-Monophosphate Ester

$$$$


definition_checksum: 49832b89ed7f34964197b6dac833a6d6
format: sdf
definition:
  Mrv0541 02231216362D          

 43 44  0  0  1  0            999 V2000
   -2.7402   -3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -3.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -4.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -4.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -5.2606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8658   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -5.1660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5049   -5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -6.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -8.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -8.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -8.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -9.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380  -10.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -7.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -6.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -7.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -6.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -4.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -3.7465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0297   -3.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -2.9894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6854   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -2.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884   -3.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1606   -4.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -3.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -4.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -4.7874    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  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  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  9 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 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
 28 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02977

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27-,28+,30-/m1/s1

> <INCHI_KEY>
InChIKey=WVFJFYADATXBBE-ZKBMQHRLSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
65.78047658377633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
605.331230117

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H47N3O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2R,3R)-2-{[(1S,2R)-2-{[(R)-(tert-butoxy)(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.7963427761923878

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
605.7196

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.871655712569045

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7373306727272038

> <JCHEM_PKA_STRONGEST_BASIC>
8.391036116356181

> <JCHEM_POLAR_SURFACE_AREA>
189.83999999999997

> <JCHEM_REFRACTIVITY>
159.93650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,3R)-2-{[(1S,2R)-2-{[(R)-tert-butoxy(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02977

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PNU177836

$$$$


definition_checksum: a7ffe87e9bafe59328d8820346ed4870
format: sdf
definition:
  Mrv0541 02231216362D          

 10  9  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
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  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  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
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02978

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5-/m0/s1

> <INCHI_KEY>
InChIKey=ZAYJDMWJYCTABM-WHFBIAKZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.049264748226765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
147.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H13NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-hydroxy-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.5826462443265084

> <ALOGPS_LOGS>
0.17

> <JCHEM_MASS>
147.1723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.393138404507944

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.440831801737717

> <JCHEM_PKA_STRONGEST_BASIC>
8.98618846296235

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
35.455400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxyleucine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02978

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-Hydroxyleucine

$$$$


definition_checksum: 5d93f459d28f487c14680081d8b74f83
format: sdf
definition:
  Mrv0541 02231216362D          

 24 23  0  0  0  0            999 V2000
    3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02979

> <SMILES>
CS\C(N)=N\CCCCCCCCCCCCCC\N=C(/N)SC

> <INCHI_IDENTIFIER>
InChI=1S/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)

> <INCHI_KEY>
InChIKey=IOKDMHHZKWLWKO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85698085893006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
374.253788616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H38N4S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N'-{14-[(E)-N'-[amino(methylsulfanyl)methylidene]amino]tetradecyl}(methylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
6.1257572379999985

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MASS>
374.651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.882353238789799

> <JCHEM_POLAR_SURFACE_AREA>
76.75999999999999

> <JCHEM_REFRACTIVITY>
112.47319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N'-{14-[(E)-N'-[amino(methylsulfanyl)methylidene]amino]tetradecyl}methylsulfanylmethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02979

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane

$$$$


definition_checksum: d392683ee1026f1e02d16e38040719e2
format: sdf
definition:
  Mrv0541 02231216362D          

 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  1  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -1.5528    0.0000 S   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  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  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>
DB02980

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8-/m1/s1

> <INCHI_KEY>
InChIKey=KMPXQZWMYQHTNT-GJMOJQLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.78239054324796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
354.010914114

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N2O6PS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl disulfanylphosphinate

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.24854241866666696

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
354.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3414808330490673

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8732935580644186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240278370992165

> <JCHEM_POLAR_SURFACE_AREA>
105.16999999999999

> <JCHEM_REFRACTIVITY>
74.26729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02980

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thymidine-5'-(Dithio)Phosphate

$$$$


definition_checksum: e2de289d7d44304c9cbd900367c9627e
format: sdf
definition:
  Mrv0541 02231216362D          

 24 24  0  0  1  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02981

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=NHVFCSUYJRWFNW-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.746172937504525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
362.124287612

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23N2O7P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-2.6834681617436673

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
362.3154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.990538181164096

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1914235472800452

> <JCHEM_PKA_STRONGEST_BASIC>
10.075141417731382

> <JCHEM_POLAR_SURFACE_AREA>
149.20999999999998

> <JCHEM_REFRACTIVITY>
85.7148

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02981

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Vitamin B6 Complexed with 2-Amino-Hexanoic Acid

$$$$


definition_checksum: 87174b92808bf97f5a6a3b93e925fec5
format: sdf
definition:
  Mrv0541 02231216362D          

 17 16  0  0  0  0            999 V2000
    2.0921    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02982

> <SMILES>
CCC\C=C\C=C\CCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4+,7-6+

> <INCHI_KEY>
InChIKey=CIVIWCVVOFNUST-YTXTXJHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.99814622147744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
238.229665582

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H30O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10E,12E)-hexadeca-10,12-dien-1-ol

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
5.416302612666667

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MASS>
238.4088

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
79.58009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bombykol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02982

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bombykol

$$$$


definition_checksum: 28c16eca8e0809da96aa62545be8c86d
format: sdf
definition:
  Mrv0541 02231216362D          

 11 11  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02983

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);

> <INCHI_KEY>
InChIKey=KQAOIKIZSJJTII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.178135929186368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
358.96656532

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5HgO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-sulfophenyl)mercury

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-0.29600000000000004

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MASS>
357.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4758602568987653

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
36.0968

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-sulfophenyl)mercury

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02983

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Para-Mercury-Benzenesulfonic Acid

$$$$


name: MSQ
definition_checksum: a9842e86e7a4fe4aaaf04b8d31d7774f
format: sdf
definition:
MSQ
  Mrv0541 02231216362D          

 23 25  0  0  0  0            999 V2000
   -1.0567   -0.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -1.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.5055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -1.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -0.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02984

> <SMILES>
COC1=CC2=NC=NC(NC3=CC(SC)=CC=C3)=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)

> <INCHI_KEY>
InChIKey=FUSDVOSGGMBSMK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.18777432042518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
327.104147493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-N-[3-(methylsulfanyl)phenyl]quinazolin-4-amine

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.7723204506666663

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
327.401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.125572196606054

> <JCHEM_PKA_STRONGEST_BASIC>
4.623208385064212

> <JCHEM_POLAR_SURFACE_AREA>
56.27000000000001

> <JCHEM_REFRACTIVITY>
93.28549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-N-[3-(methylsulfanyl)phenyl]quinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02984

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline

$$$$


definition_checksum: 40598d26ffdb8423524696928de7549e
format: sdf
definition:
  Mrv0541 02231216362D          

 12 13  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    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  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  1  0  0  0  0
  6  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  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
  2 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02985

> <SMILES>
NC1=Nc2nc(I)nc2C(=O)N1

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.089030715822375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
275.938228163

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H3IN5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-8-iodopurin-6-one

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.11152279233333333

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
276.0147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.666677564579038

> <JCHEM_PKA_STRONGEST_BASIC>
-4.497320811232299

> <JCHEM_POLAR_SURFACE_AREA>
97.54999999999998

> <JCHEM_REFRACTIVITY>
49.94539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-iodo-guanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02985

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Iodo-Guanine

$$$$


name: TPD
definition_checksum: fbbca9df3c9935bcec19d56b9b199aa5
format: sdf
definition:
TPD
  Mrv0541 02231216362D          

 19 20  0  0  0  0            999 V2000
   -0.4288    2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    3.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    3.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    2.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    2.9711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    1.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    0.2091    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -0.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.3383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02986

> <SMILES>
NS(=O)(=O)C1=CC=C(S1)S(=O)(=O)NCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)

> <INCHI_KEY>
InChIKey=STOTVDLYLKWVJB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.94158901146946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
337.952339578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2O4S4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-N-(thiophen-2-ylmethyl)thiophene-2,5-disulfonamide

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
1.158771807666667

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
338.447

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.932735163178332

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.896282288947608

> <JCHEM_PKA_STRONGEST_BASIC>
-8.16440524049651

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
72.19860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-N-(thiophen-2-ylmethyl)thiophene-2,5-disulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02986

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-Thienylmethyl)-2,5-Thiophenedisulfonamide

$$$$


definition_checksum: e816f7f059b0b288b8d53560d09008bf
format: sdf
definition:
  Mrv0541 02231216362D          

 11 10  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  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>
DB02987

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
InChIKey=VFKYKPOTSJWPIU-VKHMYHEASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.096056585136168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
178.041212886

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H10N2O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(carbamoylmethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-3.03

> <JCHEM_LOGP>
-4.045299602875098

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MASS>
178.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.977979471631532

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0744165308310007

> <JCHEM_PKA_STRONGEST_BASIC>
8.831346088768143

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
40.929

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine-S-acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02987

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cysteine-S-Acetamide

$$$$


name: ITR
definition_checksum: 77248d91fc9034ea5cedf3fb4cf00062
format: sdf
definition:
ITR
  Mrv0541 02231216362D          

 15 16  0  0  0  0            999 V2000
    0.4875   -1.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    1.5451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -2.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -2.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02988

> <SMILES>
OC(=O)C(=N)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)

> <INCHI_KEY>
InChIKey=LKYWXXAVLLVJAS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.263208779538914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
202.074227574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-imino-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.542900774100265

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
202.2093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.101461463410978

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5023773501571585

> <JCHEM_PKA_STRONGEST_BASIC>
3.482992118169978

> <JCHEM_POLAR_SURFACE_AREA>
76.94

> <JCHEM_REFRACTIVITY>
66.27010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-imino-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Imino-Tryptophan

$$$$


definition_checksum: f6a0ca6b371e4cd36464cc95e4cae0da
format: sdf
definition:
  Mrv0541 02231216362D          

 25 27  0  0  0  0            999 V2000
   -3.8837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  5  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
    4.0668    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  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
 19 20  4  0  0  0  0
 20 21  4  0  0  0  0
 15 21  4  0  0  0  0
 21 22  4  0  0  0  0
 13 22  4  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  CHG  2  12  -1  25   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02989

> <SMILES>
CC(C)COC1=CC=CC(c2nc3cc(Cl)c(cc3n2)C(N)=[NH2+])=C1[O-]

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.42289005155547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
357.111828547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18ClN4O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
3.5428801916334716

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MASS>
357.814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.655399997863762

> <JCHEM_PKA_STRONGEST_BASIC>
9.558062210229963

> <JCHEM_POLAR_SURFACE_AREA>
109.68

> <JCHEM_REFRACTIVITY>
129.5125

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02989

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10972

$$$$


definition_checksum: d738b1ac4b6dad5295d0cffc6aec2448
format: sdf
definition:
  Mrv0541 02231216362D          

 24 23  0  0  0  0            999 V2000
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02990

> <SMILES>
CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)

> <INCHI_KEY>
InChIKey=GDVZALUOXPTSHD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.40913929876287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
357.270150187

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H39NO2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(hexadecanoylsulfanyl)ethyl]acetamide

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
5.919283710666666

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MASS>
357.594

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7788835929871

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9618365392684903

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
105.74519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(hexadecanoylsulfanyl)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02990

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
C16-Fatty-Acyl-Substrate-Mimic

$$$$


name: TFM
definition_checksum: 405e03c6877c1b09cec44d7e4baa46a4
format: sdf
definition:
TFM
  Mrv0541 02231216362D          

 16 16  0  0  0  0            999 V2000
    0.1467    0.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.9282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -0.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -2.3718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -1.2448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -2.6738    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
  2  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02991

> <SMILES>
CCS\C(N)=N\C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)

> <INCHI_KEY>
InChIKey=LCMOXIFARISMOH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.820601892754162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
248.059503667

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11F3N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-[4-(trifluoromethyl)phenyl](ethylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.5934360216666663

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
248.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.105095846697583

> <JCHEM_POLAR_SURFACE_AREA>
38.379999999999995

> <JCHEM_REFRACTIVITY>
62.0244

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N'-[4-(trifluoromethyl)phenyl]ethylsulfanylmethanimidamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea

$$$$


definition_checksum: c38d7943093a9771a09269baf45af25f
format: sdf
definition:
  Mrv0541 02231216362D          

 21 20  0  0  1  0            999 V2000
    9.0454   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7599   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4743   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1888   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  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
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02992

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6+,7+/m1/s1

> <INCHI_KEY>
InChIKey=YAEYOLVKVWEHNB-JWXFUTCRSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
28.422554275358287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
355.043333479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H19NO11P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-6.088667846136007

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MASS>
355.1734

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4956421678035006

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5793238417825295

> <JCHEM_PKA_STRONGEST_BASIC>
6.765462657903969

> <JCHEM_POLAR_SURFACE_AREA>
217.23999999999995

> <JCHEM_REFRACTIVITY>
66.28529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02992

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol

$$$$


definition_checksum: 9dfc45283ff43d7870e4c62c08eadb4c
format: sdf
definition:
  Mrv0541 02231216372D          

 12 13  0  0  0  0            999 V2000
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02993

> <SMILES>
CC1=NC2=C(O1)N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O2/c1-2-8-3-4(11)9-6(7)10-5(3)12-2/h1H3,(H3,7,9,10,11)

> <INCHI_KEY>
InChIKey=NEKSCFHMQPOHBF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.376041524948828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
166.049075456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6N4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-methyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.9628409159999998

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MASS>
166.1374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.805048121856052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5416584869677438

> <JCHEM_POLAR_SURFACE_AREA>
93.50999999999999

> <JCHEM_REFRACTIVITY>
40.2201

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-9-oxoguanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02993

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-Methyl-9-Oxoguanine

$$$$


definition_checksum: 2d2fe3c2789285c25d17b5c4265ad75b
format: sdf
definition:
  Mrv0541 02231216372D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02994

> <SMILES>
C[As](C)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)

> <INCHI_KEY>
InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.178944868338649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
137.966200885

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H7AsO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylarsinic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.32920000000000016

> <ALOGPS_LOGS>
0.27

> <JCHEM_MASS>
137.9974

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.222333786503422

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
15.898900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ansar

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02994

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxydimethylarsine Oxide

$$$$


definition_checksum: da6e2f44107ae2dde1f78ea045f2ca38
format: sdf
definition:
  Mrv0541 02231216372D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 N   0  3  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  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
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02995

> <SMILES>
[NH3+]C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1

> <INCHI_KEY>
InChIKey=PAFZNILMFXTMIY-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.75709082471409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
100.112624453

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C6H14N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexanaminium

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
1.1738116663333336

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MASS>
100.1821

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.454842850802967

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
42.2258

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexylammonium ion

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02995

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclohexylammonium Ion

$$$$


name: SLE
definition_checksum: 6980d248ff0398824979a7bdbe12cf2d
format: sdf
definition:
SLE
  Mrv0541 02231216372D          

 11 10  0  0  0  0            999 V2000
   -1.3810    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    0.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6666   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -1.1756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -0.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  4 11  1  1  0  0  0
  5  6  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02996

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=GCTDRFXPPSVRRP-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.74920906552395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
162.071450382

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-methyl-2-(sulfanylmethyl)pentanoic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.1669310766666667

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
162.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.17894193683187

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.909535783379645

> <JCHEM_PKA_STRONGEST_BASIC>
-9.587828968173493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.399

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-methyl-2-(sulfanylmethyl)pentanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02996

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Thiomethylene)-4-Methylpentanoic Acid

$$$$


name: R18
definition_checksum: 2b81385c30cebf157b6b4014ea163d77
format: sdf
definition:
R18
  Mrv0541 02231216372D          

 23 26  0  0  0  0            999 V2000
    1.9235   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    0.4773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5796   -0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -0.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7644    0.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4157    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692   -0.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4045   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    0.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -0.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    0.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.8990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 15  1  0  0  0  0
 14 23  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  6  0  0  0
 17 21  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB02998

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=CCCIJQPRIXGQOE-XWSJACJDSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89808774333371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
284.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S,11S,14S,15S)-14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.534793883333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
284.3927

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.903393329393378

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5336483014358876

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.29289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11S,14S,15S)-14-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02998

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyltrienolone

> <SYNONYMS>
Metribolone

$$$$


definition_checksum: 877ac0d94e5d48a738d9dde32d2dd8b0
format: sdf
definition:
  Mrv0541 02231216372D          

 13 13  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   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 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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 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>
DB02999

> <SMILES>
N[C@@H](CN1OC(=O)NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1

> <INCHI_KEY>
InChIKey=ASNFTDCKZKHJSW-REOHCLBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.393163589413179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
189.038570349

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7N3O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-3.6865236566092165

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MASS>
189.1262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.433048314840663

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4555189354790445

> <JCHEM_PKA_STRONGEST_BASIC>
8.556654742157054

> <JCHEM_POLAR_SURFACE_AREA>
121.96000000000001

> <JCHEM_REFRACTIVITY>
36.51180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quisqualate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02999

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quisqualate

$$$$


definition_checksum: 34d3b8cb214843e10d7d2dc661d5511e
format: sdf
definition:
  Mrv0541 02231216372D          

 14 15  0  0  1  0            999 V2000
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03000

> <SMILES>
C[C@@H](O)CN1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1

> <INCHI_KEY>
InChIKey=MJZYTEBKXLVLMY-RXMQYKEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.221914880202988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
193.096359999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N5O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(6-amino-9H-purin-9-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.5808636516666668

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
193.2058

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.593543693198747

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.166710362189768

> <JCHEM_PKA_STRONGEST_BASIC>
5.124508163524939

> <JCHEM_POLAR_SURFACE_AREA>
89.85

> <JCHEM_REFRACTIVITY>
52.2071

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(6-aminopurin-9-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03000

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-Hydroxypropyladenine, S-Isomer

$$$$


definition_checksum: 1098104557d598df885b152e80b17996
format: sdf
definition:
  Mrv0541 02231216372D          

 46 49  0  0  1  0            999 V2000
  -12.9064   -3.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1527   -4.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0665   -5.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4853   -3.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7316   -4.1203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0641   -3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3105   -3.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1109   -3.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875   -4.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2242   -4.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4706   -5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7169   -5.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0494   -4.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1357   -4.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958   -5.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6283   -4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747   -5.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072   -4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -5.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -4.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -4.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -5.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -4.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462   -1.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0638    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8917   -5.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2982   -5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3530   -5.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6453   -4.9408    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
  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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
 29 30  2  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 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
 38 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 28 42  2  0  0  0  0
 24 42  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 43 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03001

> <SMILES>
O[C@H]1C[C@]2(C)O[C@]2(\C=C\C2=C\C(=C\C(\C)=C\C=C\C=C\C=C(/C)C=C=C3C(C)(C)C[C@@H](OC(C)=O)C[C@@]3(O)C)\OC2=O)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m1/s1

> <INCHI_KEY>
InChIKey=UYRDHEJRPVSJFM-YGLVDFNQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
73.67428937511369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
630.355653954

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C39H50O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S)-3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
5.2508374

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MASS>
630.8101

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.175459453826114

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.03771957328106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022049837034

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
188.69930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peridinin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03001

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Peridinin

$$$$


definition_checksum: 586020dd6c23e7310391b0fd925261f4
format: sdf
definition:
  Mrv0541 02231216372D          

  8  8  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 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 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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>
DB03002

> <SMILES>
OC1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <INCHI_KEY>
InChIKey=VSMDINRNYYEDRN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.223495518862752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
219.938508202

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H5IO

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-iodophenol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.5986249726666664

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
220.0078

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099910274899514

> <JCHEM_PKA_STRONGEST_BASIC>
-6.263226837484601

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.40140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodophenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03002

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Iodophenol

$$$$


definition_checksum: d266d5d713a9aa368ffa4596dc19e783
format: sdf
definition:
  Mrv0541 02231216372D          

 23 22  0  0  1  0            999 V2000
   12.6177    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    2.3349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  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
 18 20  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03003

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=QGWRMTHFAZVWAM-NTSWFWBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.329885682096325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
355.068549847

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17N3O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-sulfoethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-4.9880977622805025

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MASS>
355.322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4452866869992933

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9014336545335091

> <JCHEM_PKA_STRONGEST_BASIC>
9.310274309379945

> <JCHEM_POLAR_SURFACE_AREA>
213.18999999999997

> <JCHEM_REFRACTIVITY>
71.32629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-sulfoethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03003

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glutathione Sulfonic Acid

$$$$


definition_checksum: f6b690ab2beed9c6f3b6153a6358216e
format: sdf
definition:
  Mrv0541 02231216372D          

 25 25  0  0  1  0            999 V2000
   -3.1744    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    2.8167    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4599    3.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    2.8167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3165    2.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    2.6178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8929    3.3322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    1.8209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4084    1.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    2.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    1.8209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9807    2.6459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    0.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    4.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165    4.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  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  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  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
 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 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>
DB03004

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7-,9-,11+,25-/m0/s1

> <INCHI_KEY>
InChIKey=UFLVUEXXBDLOEJ-NBHIPWOASA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.890539211504816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
395.082091421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21N3O7S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(3S,4R)-1-[(1R)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-5.487426042717981

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
395.452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3391683731117725

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8473374279793489

> <JCHEM_PKA_STRONGEST_BASIC>
9.494478174209858

> <JCHEM_POLAR_SURFACE_AREA>
167.1

> <JCHEM_REFRACTIVITY>
90.00329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-{[(3S,4R)-1-[(1R)-1-carboxy-2-[(S)-methanesulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]carbamoyl}pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03004

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(1s)-Carboxy-2-(Methylsulfinyl)Ethyl]-(3r)-[(5s)-5-Amino-5-Carboxypentanamido]-(4r)-Sulfanylazetidin-2-One

$$$$


definition_checksum: 8f3eecb323e916a82135baeda8346394
format: sdf
definition:
  Mrv0541 02231216372D          

 50 57  0  0  0  0            999 V2000
    3.5695    6.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    5.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    5.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    6.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    6.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    9.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    9.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    7.7141    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1430    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    9.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    9.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   10.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   11.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   11.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   10.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449    9.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    9.2663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    9.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   10.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   11.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   10.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   11.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9190   11.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710   11.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   12.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681   13.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5751   13.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8300   12.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2780   11.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329   11.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   10.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739   10.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    9.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768    9.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6838    9.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    9.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    6.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    5.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    5.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    6.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680    6.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 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  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
 31 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
 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
 38 43  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  2  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 44 50  1  0  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03005

> <SMILES>
NC1=CC2=C(C=C1)C1=CC=C(N)C=C1C(C1=CC=CC=C1)=[N+]2CCCCCCC1=CN=NN1CCNC1=C2CCCCC2=NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1

> <INCHI_KEY>
InChIKey=ISUOMOOYAOQQPZ-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
77.08024124198968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
661.37671848

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C42H45N8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-diamino-6-phenyl-5-[6-(1-{2-[(1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}-1H-1,2,3-triazol-5-yl)hexyl]phenanthridin-5-ium

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.0907449291949227

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MASS>
661.8603

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.88715479616557

> <JCHEM_POLAR_SURFACE_AREA>
111.55

> <JCHEM_REFRACTIVITY>
217.57489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8-diamino-6-phenyl-5-(6-{3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl}hexyl)phenanthridin-5-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03005

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium

$$$$


definition_checksum: 9f9c2f7018439efb75c1e6953d8d595b
format: sdf
definition:
  Mrv0541 02231216372D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 As  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
    1.5395    2.0625    0.0000 O   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  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
  5  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03006

> <SMILES>
NC1=CC=C(C=C1)[As](O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)

> <INCHI_KEY>
InChIKey=XKNKHVGWJDPIRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.28666217908108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
216.972014544

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8AsNO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminophenyl)arsonic acid

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.1748284467214158

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
217.0542

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.126357748383963

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9523158772838776

> <JCHEM_PKA_STRONGEST_BASIC>
2.731072532351664

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
36.7468

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminophenylarsonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Aminophenylarsonic Acid

$$$$


definition_checksum: 660ab48396fb8522630fd14487d2b602
format: sdf
definition:
  Mrv0541 02231216372D          

 21 21  0  0  1  0            999 V2000
   -4.8476    5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6761    4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    4.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    3.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    2.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    1.9391    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
  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
 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
 15 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03007

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3+/t15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=PMTMAFAPLCGXGK-JLSIVADVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.384287939668795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
292.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H28O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(1R,5S)-4-oxo-5-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoic acid

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.079546357333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MASS>
292.4131

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.017647713652938

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.784583565856928

> <JCHEM_PKA_STRONGEST_BASIC>
-4.934463579077429

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
87.25579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9r,13r-opda

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03007

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9r,13r-Opda

$$$$


definition_checksum: 187a4512ea687c7aefc3eab3795084d1
format: sdf
definition:
  Mrv0541 02231216372D          

 13 13  0  0  1  0            999 V2000
    2.0572    1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 F   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 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 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>
DB03008

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10F2O5/c7-5-3(11)2(10)4(12)6(8,1-9)13-5/h2-5,9-12H,1H2/t2-,3-,4+,5-,6+/m0/s1

> <INCHI_KEY>
InChIKey=MGHYRMVVRYCAON-MDMQIMBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.353504553104031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
200.04962984

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10F2O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.6015615616666665

> <ALOGPS_LOGS>
0.11

> <JCHEM_MASS>
200.1374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.328215849717186

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.612094434365714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.615981146758429

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.628899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03008

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Fluoro-Beta-L-Gulosyl Fluoride

$$$$


name: B1V
definition_checksum: def05769590af6dd59fee6494205df1b
format: sdf
definition:
B1V
  Mrv0541 02231216372D          

 21 22  0  0  0  0            999 V2000
   -0.9193    4.3434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    3.5184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    3.5184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    2.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    1.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    1.0434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.0191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03009

> <SMILES>
OC1=CC(=NC(SCC(=O)N2CCCCC2)=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)

> <INCHI_KEY>
InChIKey=UDBHGUOSOKOIAX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.184486920923213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
321.075882012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14F3N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.568754696666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MASS>
321.319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.733598860550657

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.586595568159096

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1328101733121612

> <JCHEM_POLAR_SURFACE_AREA>
66.32000000000001

> <JCHEM_REFRACTIVITY>
73.31309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(piperidin-1-yl)ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03009

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2-Oxo-2-Piperidin-1-Ylethyl)Thio]-6-(Trifluoromethyl)Pyrimidin-4(1h)-One

$$$$


definition_checksum: 0d5c1b661c3803272e06d58117aca8c9
format: sdf
definition:
  Mrv0541 02231216372D          

 23 25  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -4.5568    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -5.3414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -4.8117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03011

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O5PS2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(20-10)1-19-21(18,22)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,22,23)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=RPDDEEQJNPPYRG-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
33.704324026372134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
379.017396475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O5PS2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl disulfanylphosphinate

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-4.395323770963858

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MASS>
379.352

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.199963054985442

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8774649206249068

> <JCHEM_PKA_STRONGEST_BASIC>
4.989418852759333

> <JCHEM_POLAR_SURFACE_AREA>
145.61

> <JCHEM_REFRACTIVITY>
82.0509

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl disulfanylphosphinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03011

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-(Dithio)Phosphate

$$$$


name: CXA
definition_checksum: cd0efcf931632efbd913cc580fbee098
format: sdf
definition:
CXA
  Mrv0541 02231216372D          

 17 17  0  0  0  0            999 V2000
   -1.0250   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4040    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.7196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -0.3071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  8 17  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03012

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=PHGMHLLGXKQIDY-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.872121341823675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
244.051777572

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H12N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-phenyl-2-(sulfamoylamino)propanoic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.06455393333333345

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
244.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.853978374365848

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4379711631157037

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3678648381116396

> <JCHEM_POLAR_SURFACE_AREA>
109.48999999999998

> <JCHEM_REFRACTIVITY>
56.9358

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-phenyl-2-(sulfamoylamino)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03012

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phenylalanine-N-Sulfonamide

$$$$


definition_checksum: 4d39f31cd7accd77251f3f1bc09ca747
format: sdf
definition:
  Mrv0541 02231216372D          

 29 30  0  0  1  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -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
   -4.2868   -4.9500    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 12 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03013

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14+,15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=CDOJPCSDOXYJJF-OSJSAICRSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
40.44933474858159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
424.169309748

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H28N2O11

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-5.279445251

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MASS>
424.4003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217954007028704

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50483405170814

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810292519676453

> <JCHEM_POLAR_SURFACE_AREA>
207.26999999999998

> <JCHEM_REFRACTIVITY>
90.53929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Di(N-Acetyl-D-Glucosamine)

$$$$


definition_checksum: a1707abd430ac8621aa21b127d99a392
format: sdf
definition:
  Mrv0541 02231216372D          

 19 21  0  0  1  0            999 V2000
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  5 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  2  0  0  0  0
 10 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  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
M  CHG  1  12   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03015

> <SMILES>
OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=[NH+]C2=C1N=CN[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7+,9+,10+/m0/s1

> <INCHI_KEY>
InChIKey=WGRXVKRHIMUTPD-DGCCPWOOSA-O

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
25.47550348810056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
271.10424461

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C10H15N4O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-6,9-dihydro-1H-purin-7-ium

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-2.7276230536666666

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MASS>
271.2499

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.59962545728645

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.924812550286532

> <JCHEM_PKA_STRONGEST_BASIC>
6.391808604066939

> <JCHEM_POLAR_SURFACE_AREA>
133.60999999999999

> <JCHEM_REFRACTIVITY>
61.94889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropurin-7-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03015

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxy-1,6-Dihydro Purine Nucleoside

$$$$


definition_checksum: db3e6c24019704cf69b67ac2745cbb1d
format: sdf
definition:
  Mrv0541 02231216382D          

 19 21  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   3   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03016

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

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.366704645897705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
252.088534967

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10N5O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
2.0018745696172475

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
252.2514

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08703185465483

> <JCHEM_PKA_STRONGEST_BASIC>
10.739371461998532

> <JCHEM_POLAR_SURFACE_AREA>
113.34

> <JCHEM_REFRACTIVITY>
101.9714

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03016

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_1801

$$$$


definition_checksum: a2e257f836725c873310f6c2b5184863
format: sdf
definition:
  Mrv0541 02231216382D          

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

> <DATABASE_ID>
DB03018

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3

> <INCHI_KEY>
InChIKey=DOLQYFPDPKPQSS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.411226535478349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
121.089149357

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dimethylaniline

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.1711626406666666

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MASS>
121.1796

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.181573369928031

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
40.840799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethylaniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03018

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Dimethylaniline

$$$$


definition_checksum: c52cab9b66d41ebf3318a752cf9c5e7b
format: sdf
definition:
  Mrv0541 02231216382D          

 14 15  0  0  0  0            999 V2000
    1.3222    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03019

> <SMILES>
NC1=NC=CC(=N1)C1=C(Cl)SC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)

> <INCHI_KEY>
InChIKey=PAPYICJQRHSQGK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.301939480522982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
244.958123279

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H5Cl2N3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.2531944606666663

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
246.116

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.455854886007543

> <JCHEM_PKA_STRONGEST_BASIC>
3.449572954713361

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
57.168099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03019

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,5-Dichloro-Thiophen-3-Yl)-Pyrimidin-2-Ylamine

$$$$


definition_checksum: 4aac27f5cdb5fe01bbfd75a99082bde4
format: sdf
definition:
  Mrv0541 02231216382D          

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

> <DATABASE_ID>
DB03020

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

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

> <INCHI_KEY>
InChIKey=UINNILASBHZOTM-NYTQINMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.61906636990952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
663.109121631

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N7O14P2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-7.247102901591929

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
663.4251

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7695310392288612

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8386210444936366

> <JCHEM_PKA_STRONGEST_BASIC>
5.003745672439253

> <JCHEM_POLAR_SURFACE_AREA>
331.34999999999997

> <JCHEM_REFRACTIVITY>
141.43470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03020

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Beta-D-Ribofuranosylnicotinamide Adenine Dinucleotide

$$$$


definition_checksum: 36d3bba57f211b5849cc7c1b53ba8b1b
format: sdf
definition:
  Mrv0541 02231216382D          

 63 66  0  0  1  0            999 V2000
    6.8747    3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148    3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3346    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6046    0.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244   -0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -1.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -1.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945   -1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    0.1363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8240    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    2.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    2.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    1.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144    3.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    2.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    2.0073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9844    2.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9844    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208    2.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    1.8514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4148    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852    0.9159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1152    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954    1.0718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4654    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9253    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954    3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7355    0.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4654   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5456    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0857   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8958    0.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1659    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2460   -0.3314    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
  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  1  0  0  0
 33 42  2  0  0  0  0
 30 42  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  1  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  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03021

> <SMILES>
CO[C@H](C[C@H]1OC(=O)C[C@H](O)CCCC(=O)C[C@H](C)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C\C[C@@H](OC)[C@@H]1C)=N2)[C@H](C)CCC(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18+/t27-,28-,29+,30+,31+,34-,39-,40-,41-,44+/m1/s1

> <INCHI_KEY>
InChIKey=DIOFXPZEAVIPDB-OYYPEJFMSA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
95.56864293021673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
882.462638218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C46H66N4O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.081796094666666

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
883.0352

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.04907190210453

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.034369331322615

> <JCHEM_PKA_STRONGEST_BASIC>
4.355351541303004

> <JCHEM_POLAR_SURFACE_AREA>
226.99

> <JCHEM_REFRACTIVITY>
251.66790000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ulapualide A

$$$$


definition_checksum: 5d7c8b034e8022e33db5cef806bb3bf5
format: sdf
definition:
  Mrv0541 02231216382D          

 29 30  0  0  1  0            999 V2000
   -3.9808   -5.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -5.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -4.9169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3097   -4.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043   -4.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5194   -5.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -4.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1537   -3.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -3.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -2.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -1.8326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -2.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941   -1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.5118    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  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03022

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCOP(O)(O)=O)C2=C1NC(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1

> <INCHI_KEY>
InChIKey=KPHFGOGGKPGLTM-LKEWCRSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94181507026803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
440.094444046

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H21N4O11P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.431655946666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
440.2998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.767468397869223

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7637763100072497

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.42999999999995

> <JCHEM_REFRACTIVITY>
101.63239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03022

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate

$$$$


name: PP2
definition_checksum: 6133b453c4e9120c39c172c2af9efaf9
format: sdf
definition:
PP2
  Mrv0541 02231216382D          

 21 23  0  0  0  0            999 V2000
    1.1724    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    1.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -0.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724   -0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    0.3859    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3878    1.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -3.4200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  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 21  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03023

> <SMILES>
CC(C)(C)N1[NH+]=C(C2=C1N=CN=C2N)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1

> <INCHI_KEY>
InChIKey=PBBRWFOVCUAONR-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.153618647936526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
302.117248276

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H17ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
3.3205470366666665

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
302.782

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.693391848585488

> <JCHEM_PKA_STRONGEST_BASIC>
6.570767239051119

> <JCHEM_POLAR_SURFACE_AREA>
70.87

> <JCHEM_REFRACTIVITY>
107.18730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-2-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03023

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

$$$$


name: HII
definition_checksum: f1cbf656d464374574e7a7f4b1e248e2
format: sdf
definition:
HII
  Mrv0541 02231216382D          

 12 12  0  0  0  0            999 V2000
    0.8033   -1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -2.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5021   -1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559    0.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    1.2912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    1.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    2.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -1.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03024

> <SMILES>
[H][C@](C)(CC1=CSC(N)=N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=KFMAJVLZSDMFBV-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.43977605623956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
170.051383642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.8279655893333333

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MASS>
170.232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.80999014664956

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.422983208233852

> <JCHEM_PKA_STRONGEST_BASIC>
4.689806752716014

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
44.574

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03024

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methyl-3-(2-Aminothiazolo)Propanal

$$$$


definition_checksum: 52e495837b76533a282d743c1d8ad66f
format: sdf
definition:
  Mrv0541 02231216382D          

  9  8  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  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 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  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03025

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1

> <INCHI_KEY>
InChIKey=VSMOENVRRABVKN-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.251503382471117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
128.120115134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-oct-1-en-3-ol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.4854761693333334

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
128.212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.487640160517568

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7107061937896155

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.169799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-octen-3-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03025

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Octen-3-Ol

$$$$


definition_checksum: 49c8171960fa9a8575a33e18393c566f
format: sdf
definition:
  Mrv0541 02231216382D          

 10  9  0  0  0  0            999 V2000
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  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  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  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
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03026

> <SMILES>
ONC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)

> <INCHI_KEY>
InChIKey=BAXHHWZKQZIJID-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.035664796189291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
170.993273441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H6NO6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(hydroxycarbamoyl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.9742841326666665

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
171.0459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.346351537527857

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3175735037872074

> <JCHEM_PKA_STRONGEST_BASIC>
-5.581908911818805

> <JCHEM_POLAR_SURFACE_AREA>
116.09

> <JCHEM_REFRACTIVITY>
28.8056

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(hydroxycarbamoyl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03026

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoglycolohydroxamic Acid

$$$$


definition_checksum: d484ea4f45f107b1161bc6840b04c4c5
format: sdf
definition:
  Mrv0541 02231216382D          

 12 13  0  0  0  0            999 V2000
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6 11  4  0  0  0  0
 11 12  4  0  0  0  0
  4 12  4  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03028

> <SMILES>
OC(=O)c1nc2ccccc2n1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.356045639497328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
161.035102414

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H5N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-benzodiazole-2-carboxylic acid

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.7602648089999997

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MASS>
161.1375

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8607107160492937

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5678958548125373

> <JCHEM_POLAR_SURFACE_AREA>
63.08

> <JCHEM_REFRACTIVITY>
41.0026

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-benzodiazole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1h-Benoximidazole-2-Carboxylic Acid

$$$$


definition_checksum: cc4b3b9bd7c226723648e0deeb5cf057
format: sdf
definition:
  Mrv0541 02231216382D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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>
DB03029

> <SMILES>
CC1=CC=CC=C1C

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

> <INCHI_KEY>
InChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.946062673732984

> <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>
1,2-dimethylbenzene

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.000088594666667

> <ALOGPS_LOGS>
-2.71

> <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>
36.1404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ortho-xylene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ortho-Xylene

$$$$


name: 654
definition_checksum: 11dde1086d8ec011af4f4f7836af37f9
format: sdf
definition:
654
  Mrv0541 02231216382D          

 18 20  0  0  0  0            999 V2000
    0.5514    2.8142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161    3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -2.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03030

> <SMILES>
CC1=CC=C(CN2C=NC(=C2)C2=CC=CS2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2S/c1-12-4-6-13(7-5-12)9-17-10-14(16-11-17)15-3-2-8-18-15/h2-8,10-11H,9H2,1H3

> <INCHI_KEY>
InChIKey=UMOFOLLUKPBVQG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.51475913061011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
254.087769148

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)-1H-imidazole

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.126570092666666

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
254.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.429060957206644

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
75.2174

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4-methylphenyl)methyl]-4-(thiophen-2-yl)imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03030

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-Thienyl)-1-(4-Methylbenzyl)-1h-Imidazole

$$$$


definition_checksum: 52b13c40aee44a7abdd6499c4c6d42d6
format: sdf
definition:
  Mrv0541 02231216382D          

 38 42  0  0  0  0            999 V2000
   -5.5779  -12.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5780  -11.9714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925  -11.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635  -11.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490  -11.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346  -11.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346  -10.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491  -10.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636  -10.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5781  -10.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5781   -9.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637   -9.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -9.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -9.0837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -9.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -8.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -8.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -7.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -6.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -6.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -4.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -2.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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  2  0  0  0  0
 29 27  1  6  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 33 32  1  1  0  0  0
 29 38  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 33 38  1  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
 31 36  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03031

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,25-,31-

> <INCHI_KEY>
InChIKey=FZFMMSSQQXCBGM-HTNXFJBJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
63.68466309108079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
539.318163011

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H45N3O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{8-[5-(dimethylamino)naphthalene-1-sulfonamido]octyl}adamantane-1-carboxamide

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.881055134333334

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MASS>
539.772

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.790035252220537

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.913942949943847

> <JCHEM_PKA_STRONGEST_BASIC>
4.6289659420300335

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
155.0436

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{8-[5-(dimethylamino)naphthalene-1-sulfonamido]octyl}adamantane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03031

> <DRUG_GROUPS>
experimental

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

$$$$


definition_checksum: d45dd4906d98dc6b66cb7d58509ae5ed
format: sdf
definition:
  Mrv0541 02231216382D          

 28 27  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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  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 S   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  1  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    3.7638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 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  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03032

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14+/m0/s1

> <INCHI_KEY>
InChIKey=MJWCZWAVSJZQNL-UONOGXRCSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.37678560013649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
419.209006493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H33N3O6S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(octylsulfanyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.4899064718257322

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
419.536

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.762471224098304

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8122583656986961

> <JCHEM_PKA_STRONGEST_BASIC>
9.31167615169392

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
106.09269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-(octylsulfanyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03032

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Octylglutathione

$$$$


name: [NO NAME]
definition_checksum: eb4f3edad63f251c2da517ce0dda726d
format: sdf
definition:
[NO NAME]
  Mrv0541 03301220562D          
Created with ChemWriter - http://chemwriter.com
 11 11  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    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  2  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03033

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5,11H,1H3

> <INCHI_KEY>
InChIKey=XUNSZADDFLWFOL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.435462205706862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
172.019414812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-sulfonylbenzene

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.9351999999999999

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
172.202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.259843899969512

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848303774602309

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
41.3791

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxy-4-sulfonylbenzene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03033

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Methyloxy-4-Sulfone-Benzene

$$$$


definition_checksum: 97a1350c6696e2dd9e36701be6dca698
format: sdf
definition:
  Mrv0541 02231216382D          

 26 29  0  0  1  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  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  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  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03034

> <SMILES>
C[C@@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=GSDSWSVVBLHKDQ-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.75052375874231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
361.143784348

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20FN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.6542797531974264

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
361.3675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.447057267648649

> <JCHEM_PKA_STRONGEST_BASIC>
6.201449203748399

> <JCHEM_POLAR_SURFACE_AREA>
73.32000000000001

> <JCHEM_REFRACTIVITY>
94.93589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dextrofloxacine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03034

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dextrofloxacine

$$$$


name: HNA
definition_checksum: 77caf06e0ad43f6a57563ed165ce78d3
format: sdf
definition:
HNA
  Mrv0541 02231216382D          

 21 23  0  0  0  0            999 V2000
    1.5106   -0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    1.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473   -1.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    1.6733    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7961    2.0858    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2250    2.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  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 19  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  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 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03035

> <SMILES>
OC1=CC=CC2=C1C(=O)C1=C(O)C=CC(=C1C2=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H

> <INCHI_KEY>
InChIKey=RIYCICFDXLNQPV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
25.5113021121825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
285.027336961

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H7NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-1-nitro-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
3.5515596206666666

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
285.2085

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.684992523385775

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.114786251662795

> <JCHEM_PKA_STRONGEST_BASIC>
-5.19719400919108

> <JCHEM_POLAR_SURFACE_AREA>
120.41999999999999

> <JCHEM_REFRACTIVITY>
72.4375

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-1-nitroanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03035

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,8-Di-Hydroxy-4-Nitro-Anthraquinone

$$$$


name: OAL
definition_checksum: b10b0b665ec1336af141a0940d9a32a3
format: sdf
definition:
OAL
  Mrv0541 02231216382D          

 22 24  0  0  0  0            999 V2000
    2.6931   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    1.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -2.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03037

> <SMILES>
OC(=O)CC1=C(O)C2=C(C=C1)C(=O)C1=C(C(O)=CC=C1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)

> <INCHI_KEY>
InChIKey=IKFRFGXQHSBCQM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.365027719363702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
298.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H10O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
3.2493237206666663

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
298.247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.00963092418629

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9524474702909598

> <JCHEM_PKA_STRONGEST_BASIC>
-4.446822193853204

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
76.42039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxidized acetyl dithranol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03037

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxidized Acetyl Dithranol

$$$$


definition_checksum: ebab09e38bfd5aad1f07074c54c20e1d
format: sdf
definition:
  Mrv0541 02231216382D          

 33 36  0  0  1  0            999 V2000
   -1.3752   -0.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    1.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    2.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    4.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    4.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    6.7196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    5.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    5.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1916    5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9061    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205    5.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    5.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262    5.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137    4.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    4.6616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    6.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    7.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    7.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    0.7889    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  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 24 25  4  0  0  0  0
 25 26  4  0  0  0  0
 22 26  4  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  7 30  4  0  0  0  0
  4 30  4  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03038

> <SMILES>
NC1=Nc2ncc(CCC3=CC=C(C=C3)C(=O)N[C@H](CCc3nnnn3)C(O)=O)c2C(=O)N1

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.39044161962082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
449.156000141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19N9O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-(1,2,3,4-tetrazol-5-yl)butanoic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.2483438443333335

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
449.4228

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.206660023969738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1223896484037996

> <JCHEM_PKA_STRONGEST_BASIC>
0.7656652808945466

> <JCHEM_POLAR_SURFACE_AREA>
202.61999999999998

> <JCHEM_REFRACTIVITY>
120.58209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[4-(2-{2-amino-4-oxopyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-(1,2,3,4-tetrazol-5-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03038

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LY341770

$$$$


name: IOA
definition_checksum: 9483644762ec43e4cb45f592ab51910a
format: sdf
definition:
IOA
  Mrv0541 02231216382D          

 22 23  0  0  0  0            999 V2000
    0.7207   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -1.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    0.2353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -2.2397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622   -1.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -2.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    1.4728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    3.1228    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03039

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F2N2O3S/c15-11-3-6-13(16)10(7-11)8-18-14(19)9-1-4-12(5-2-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
InChIKey=KEGUALXMKQVDIO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.939056274393643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
326.05366936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12F2N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,5-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.6634699356666665

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
326.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.307154562408389

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949510916654484

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3403081749063515

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2,5-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03039

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Aminosulfonyl)-N-[(2,5-Difluorophenyl)Methyl]-Benzamide

$$$$


definition_checksum: de5317ffcd80ffaf9877f429063615de
format: sdf
definition:
  Mrv0541 02231216382D          

 13 12  0  0  0  0            999 V2000
    1.4289   -4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2539    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
   -0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
 11 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03040

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
InChIKey=MGFYIUFZLHCRTH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.124303620770064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
191.042987025

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(carboxymethyl)amino]acetic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-2.0884216896573173

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MASS>
191.1388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.681643741218178

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7801441046489845

> <JCHEM_PKA_STRONGEST_BASIC>
5.580483974493386

> <JCHEM_POLAR_SURFACE_AREA>
115.14000000000001

> <JCHEM_REFRACTIVITY>
38.2419

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrilotriacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03040

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nitrilotriacetic Acid

$$$$


definition_checksum: d0905e36f8ea19ec008ef762c3b91c69
format: sdf
definition:
  Mrv0541 02231216392D          

 37 39  0  0  1  0            999 V2000
   -0.7495   -2.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -3.1077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2763   -3.9282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5619   -4.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -4.3407    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.2796   -3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -5.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -4.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -4.3407    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.8835   -3.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -5.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -4.3407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4394   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -4.3407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1539   -5.1657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8684   -5.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -5.5782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4394   -6.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -5.1657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0105   -5.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828   -4.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684   -3.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -4.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -3.6506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1695   -2.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5051   -2.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -3.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -3.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079   -3.1557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -2.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  6  0  0  0
 27 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
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03041

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9+,10-,11+,12+,14+/m0/s1

> <INCHI_KEY>
InChIKey=HDYANYHVCAPMJV-USQUEEHTSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
46.06009077434553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
580.034284934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22N2O18P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-({[({[(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)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.676333540666667

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
580.2853

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9010149783374013

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.716401031397627

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73201272403137

> <JCHEM_POLAR_SURFACE_AREA>
308.6099999999999

> <JCHEM_REFRACTIVITY>
106.32319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Udp-Glucuronic Acid

$$$$


definition_checksum: eb384e0489f019973238e1e57e2dc9b4
format: sdf
definition:
  Mrv0541 02231216392D          

 15 14  0  0  1  0            999 V2000
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03042

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3+,4+/m1/s1

> <INCHI_KEY>
InChIKey=HNECGPFIYSOYHF-UZBSEBFBSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
18.90712755553573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
246.014068462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11O9P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.9029754

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MASS>
246.1092

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.454807897974481

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4847407346612744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.546785396929387

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
43.181400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phosphoarabinonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03042

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Phosphoarabinonic Acid

$$$$


definition_checksum: af67a966f1b899751f0b3e11ae221013
format: sdf
definition:
  Mrv0541 02231216392D          

 14 15  0  0  1  0            999 V2000
    2.3736   -2.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -2.3201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
  4 11  4  0  0  0  0
  7 11  4  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03043

> <SMILES>
N[C@@H](Cc1cnc2[se]ccc12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N2O2Se/c10-7(9(12)13)3-5-4-11-8-6(5)1-2-14-8/h1-2,4,7H,3,10H2,(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=OZPCKKMUHGHNDE-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.943565995177405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
256.98292437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9N2O2Se

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{selenopheno[2,3-b]pyrrol-4-yl}propanoic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.387372118577354

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MASS>
256.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5685813322692805

> <JCHEM_PKA_STRONGEST_BASIC>
9.297086896921037

> <JCHEM_POLAR_SURFACE_AREA>
76.21000000000001

> <JCHEM_REFRACTIVITY>
59.2682

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{selenopheno[2,3-b]pyrrol-4-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03043

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-Amino-3-(6h-Selenolo[2,3-B]-Pyrrol-4-Yl)-Propionic Acid

$$$$


definition_checksum: 3e476d4ff8df09d023196b279a05cd3f
format: sdf
definition:
  Mrv0541 02231216392D          

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    0.4605    5.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    3.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    3.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    3.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    3.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3756    2.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB03044

> <SMILES>
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)

> <INCHI_KEY>
InChIKey=MVCOAUNKQVWQHZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.731204437863575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
527.289640075

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H37N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
6.370042223333334

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MASS>
527.6572

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.581485073582

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.464862770441718

> <JCHEM_PKA_STRONGEST_BASIC>
6.782270127093942

> <JCHEM_POLAR_SURFACE_AREA>
80.65

> <JCHEM_REFRACTIVITY>
157.00989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doramapimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03044

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-Tert-Butyl-2-P-Tolyl-2h-Pyrazol-3-Yl)-3-[4-(2-Morpholin-4-Yl-Ethoxy)-Naphthalen-1-Yl]-Urea

$$$$


