noH.sdf | searchcode

/data/noH.sdf

http://github.com/rajarshi/cdkr
Unknown | 1075 lines | 910 code | 165 blank | 0 comment | 0 complexity | 8191d0a5f91885c732fdb37799407277 MD5 | raw file

135
 OpenBabel05061022042D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.8450    0.0000 O   0  0  0  0  0
    2.8660   -3.1550    0.0000 O   0  0  0  0  0
    2.8660    2.8450    0.0000 O   0  0  0  0  0
    4.5981    0.8450    0.0000 N   0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0
    3.7321    1.3450    0.0000 C   0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0
    3.7321    2.3450    0.0000 C   0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0
  1 10  1  0  0  0
  2 13  1  0  0  0
  3 10  2  0  0  0
  6  4  1  1  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 11  1  0  0  0
  9 12  2  0  0  0
 11 13  2  0  0  0
 12 13  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00135

>  <DRUGBANK_GENERIC_NAME>
L-Tyrosine

>  <DRUGBANK_MOLECULAR_FORMULA>
C9H11NO3

>  <DRUGBANK_MOLECULAR_WEIGHT>
181.1885

>  <DRUGBANK_EXACT_MASS>
181.073893223

>  <DRUGBANK_IUPAC_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

>  <DRUGBANK_INCHI>
InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h12H

>  <DRUGBANK_INCHI_KEY>
InChIKey=OUYCCCASQSFEME-QAXLLPJCDY

>  <DRUGBANK_CANONICAL_SMILES>
NC(CC1=CC=C(O)C=C1)C(O)=O

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

$$$$
136
 OpenBabel05061022042D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6100    5.5057    0.0000 O   0  0  0  0  0
    5.4641   -5.0136    0.0000 O   0  0  0  0  0
    2.0000   -5.0136    0.0000 O   0  0  0  0  0
    5.4641    0.9864    0.0000 C   0  0  0  0  0
    6.4103    1.2912    0.0000 C   0  0  0  0  0
    5.4641   -0.0136    0.0000 C   0  0  0  0  0
    6.9939    0.4864    0.0000 C   0  0  0  0  0
    6.4103   -0.3183    0.0000 C   0  0  0  0  0
    4.5981    1.4864    0.0000 C   0  0  0  0  0
    6.7210    2.2417    0.0000 C   0  0  0  0  0
    4.5981   -0.5136    0.0000 C   0  0  0  0  0
    5.4641    1.9864    0.0000 C   0  0  0  0  0
    3.7321    0.9864    0.0000 C   0  0  0  0  0
    3.7321   -0.0136    0.0000 C   0  0  0  0  0
    7.6995    2.4479    0.0000 C   0  0  0  0  0
    6.0531    2.9860    0.0000 C   0  0  0  0  0
    4.5981   -1.5136    0.0000 C   0  0  0  0  0
    8.0102    3.3984    0.0000 C   0  0  0  0  0
    8.9887    3.6047    0.0000 C   0  0  0  0  0
    3.7321   -2.0136    0.0000 C   0  0  0  0  0
    9.2993    4.5552    0.0000 C   0  0  0  0  0
    3.7321   -3.0136    0.0000 C   0  0  0  0  0
    4.5981   -3.5136    0.0000 C   0  0  0  0  0
   10.2498    4.2445    0.0000 C   0  0  0  0  0
    8.3488    4.8658    0.0000 C   0  0  0  0  0
    2.8660   -3.5136    0.0000 C   0  0  0  0  0
    4.5981   -4.5136    0.0000 C   0  0  0  0  0
    2.8660   -4.5136    0.0000 C   0  0  0  0  0
    3.7321   -5.0136    0.0000 C   0  0  0  0  0
    2.0000   -3.0136    0.0000 C   0  0  0  0  0
  1 21  1  0  0  0
 27  2  1  1  0  0
 28  3  1  6  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  4 12  1  1  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  9 13  1  0  0  0
 10 15  1  0  0  0
 10 16  1  6  0  0
 11 14  1  0  0  0
 11 17  2  0  0  0
 13 14  1  0  0  0
 15 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 20 22  2  0  0  0
 21 24  1  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 27  1  0  0  0
 26 28  1  0  0  0
 26 30  2  0  0  0
 27 29  1  0  0  0
 28 29  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00136

>  <DRUGBANK_GENERIC_NAME>
Calcitriol

>  <DRUGBANK_MOLECULAR_FORMULA>
C27H44O3

>  <DRUGBANK_MOLECULAR_WEIGHT>
416.6365

>  <DRUGBANK_EXACT_MASS>
416.329045274

>  <DRUGBANK_IUPAC_NAME>
(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

>  <DRUGBANK_INCHI>
InChI=1/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/t18-,22-,23-,24+,25+,27-/m1/s1

>  <DRUGBANK_INCHI_KEY>
InChIKey=GMRQFYUYWCNGIN-ZVUFCXRFBQ

>  <DRUGBANK_CANONICAL_SMILES>
CC(CCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C

>  <DRUGBANK_ISOMERIC_SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CCC\C2=C/C=C1\C[C@@H](O)C[C@H](O)C1=C

$$$$
137
 OpenBabel05061022042D

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.8660  -10.2500    0.0000 O   0  0  0  0  0
   11.6603   10.2500    0.0000 O   0  0  0  0  0
    3.0000   -7.7500    0.0000 C   0  0  0  0  0
    3.8660   -7.2500    0.0000 C   0  0  0  0  0
    3.0000   -8.7500    0.0000 C   0  0  0  0  0
    3.8660   -9.2500    0.0000 C   0  0  0  0  0
    4.7321   -7.7500    0.0000 C   0  0  0  0  0
   12.5263    7.7500    0.0000 C   0  0  0  0  0
    2.5000   -6.8840    0.0000 C   0  0  0  0  0
    2.0000   -7.7500    0.0000 C   0  0  0  0  0
   12.5263    8.7500    0.0000 C   0  0  0  0  0
    4.7321   -8.7500    0.0000 C   0  0  0  0  0
   11.6603    9.2500    0.0000 C   0  0  0  0  0
   11.6603    7.2500    0.0000 C   0  0  0  0  0
    3.8660   -6.2500    0.0000 C   0  0  0  0  0
   10.7942    8.7500    0.0000 C   0  0  0  0  0
   10.7942    7.7500    0.0000 C   0  0  0  0  0
   13.0263    6.8840    0.0000 C   0  0  0  0  0
   13.5263    7.7500    0.0000 C   0  0  0  0  0
    5.5981   -7.2500    0.0000 C   0  0  0  0  0
    4.7321   -5.7500    0.0000 C   0  0  0  0  0
   11.6603    6.2500    0.0000 C   0  0  0  0  0
    9.9282    7.2500    0.0000 C   0  0  0  0  0
    4.7321   -4.7500    0.0000 C   0  0  0  0  0
   10.7942    5.7500    0.0000 C   0  0  0  0  0
    3.8660   -4.2500    0.0000 C   0  0  0  0  0
   10.7942    4.7500    0.0000 C   0  0  0  0  0
    5.5981   -4.2500    0.0000 C   0  0  0  0  0
   11.6603    4.2500    0.0000 C   0  0  0  0  0
    9.9282    4.2500    0.0000 C   0  0  0  0  0
    5.5981   -3.2500    0.0000 C   0  0  0  0  0
    9.9282    3.2500    0.0000 C   0  0  0  0  0
    6.4641   -2.7500    0.0000 C   0  0  0  0  0
    6.4641   -1.7500    0.0000 C   0  0  0  0  0
    9.0622    2.7500    0.0000 C   0  0  0  0  0
    9.0622    1.7500    0.0000 C   0  0  0  0  0
    5.5981   -1.2500    0.0000 C   0  0  0  0  0
    7.3301   -1.2500    0.0000 C   0  0  0  0  0
    8.1962    1.2500    0.0000 C   0  0  0  0  0
    9.9282    1.2500    0.0000 C   0  0  0  0  0
    7.3301   -0.2500    0.0000 C   0  0  0  0  0
    8.1962    0.2500    0.0000 C   0  0  0  0  0
  1  6  1  0  0  0
  2 13  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  7  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  6 12  1  0  0  0
  7 12  2  0  0  0
  7 20  1  0  0  0
  8 11  1  0  0  0
  8 14  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
 11 13  1  0  0  0
 13 16  1  0  0  0
 14 17  2  0  0  0
 14 22  1  0  0  0
 15 21  2  0  0  0
 16 17  1  0  0  0
 17 23  1  0  0  0
 21 24  1  0  0  0
 22 25  2  0  0  0
 24 26  1  0  0  0
 24 28  2  0  0  0
 25 27  1  0  0  0
 27 29  1  0  0  0
 27 30  2  0  0  0
 28 31  1  0  0  0
 30 32  1  0  0  0
 31 33  2  0  0  0
 32 35  2  0  0  0
 33 34  1  0  0  0
 34 37  1  0  0  0
 34 38  2  0  0  0
 35 36  1  0  0  0
 36 39  2  0  0  0
 36 40  1  0  0  0
 38 41  1  0  0  0
 39 42  1  0  0  0
 41 42  2  0  0  0
M  END
>  <DRUGBANK_ID>
DB00137

>  <DRUGBANK_GENERIC_NAME>
Xanthophyll

>  <DRUGBANK_MOLECULAR_FORMULA>
C40H56O2

>  <DRUGBANK_MOLECULAR_WEIGHT>
568.8714

>  <DRUGBANK_EXACT_MASS>
568.428031036

>  <DRUGBANK_IUPAC_NAME>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol

>  <DRUGBANK_INCHI>
InChI=1/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

>  <DRUGBANK_INCHI_KEY>
InChIKey=KBPHJBAIARWVSC-DKLMTRRABK

>  <DRUGBANK_CANONICAL_SMILES>
CC(C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C

>  <DRUGBANK_ISOMERIC_SMILES>
CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

$$$$
138
 OpenBabel05061022042D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.6550    0.0000 S   0  0  0  0  0
    4.5981   -0.3450    0.0000 S   0  0  0  0  0
    7.1962    2.1550    0.0000 O   0  0  0  0  0
    2.8660   -3.3450    0.0000 O   0  0  0  0  0
    6.3301    3.6550    0.0000 O   0  0  0  0  0
    2.0000   -1.8450    0.0000 O   0  0  0  0  0
    4.5981    2.6550    0.0000 N   0  0  0  0  0
    4.5981   -2.3450    0.0000 N   0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0
    3.7321   -1.8450    0.0000 C   0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0
    3.7321   -0.8450    0.0000 C   0  0  0  0  0
    6.3301    2.6550    0.0000 C   0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  2 12  1  0  0  0
  3 13  1  0  0  0
  4 14  1  0  0  0
  5 13  2  0  0  0
  6 14  2  0  0  0
  9  7  1  6  0  0
 10  8  1  6  0  0
  9 11  1  0  0  0
  9 13  1  0  0  0
 10 12  1  0  0  0
 10 14  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00138

>  <DRUGBANK_GENERIC_NAME>
L-Cystine

>  <DRUGBANK_MOLECULAR_FORMULA>
C6H12N2O4S2

>  <DRUGBANK_MOLECULAR_WEIGHT>
240.3

>  <DRUGBANK_EXACT_MASS>
240.023848262

>  <DRUGBANK_IUPAC_NAME>
(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid

>  <DRUGBANK_INCHI>
InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1/f/h9,11H

>  <DRUGBANK_INCHI_KEY>
InChIKey=LEVWYRKDKASIDU-JYGOYGMTDR

>  <DRUGBANK_CANONICAL_SMILES>
NC(CSSCC(N)C(O)=O)C(O)=O

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

$$$$
139
 OpenBabel05061022042D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0
  1  7  1  0  0  0
  2  8  1  0  0  0
  3  7  2  0  0  0
  4  8  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6  8  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00139

>  <DRUGBANK_GENERIC_NAME>
Succinic acid

>  <DRUGBANK_MOLECULAR_FORMULA>
C4H6O4

>  <DRUGBANK_MOLECULAR_WEIGHT>
118.088

>  <DRUGBANK_EXACT_MASS>
118.02660868

>  <DRUGBANK_IUPAC_NAME>
butanedioic acid

>  <DRUGBANK_INCHI>
InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H

>  <DRUGBANK_INCHI_KEY>
InChIKey=KDYFGRWQOYBRFD-AOTPWWKUCA

>  <DRUGBANK_CANONICAL_SMILES>
OC(=O)CCC(O)=O

>  <DRUGBANK_ISOMERIC_SMILES>
OC(=O)CCC(O)=O

$$$$
140
 OpenBabel05061022042D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.7981   -0.0427    0.0000 O   0  0  0  0  0
    5.5301    1.9573    0.0000 O   0  0  0  0  0
    2.9320    1.4573    0.0000 O   0  0  0  0  0
    2.9320    3.4573    0.0000 O   0  0  0  0  0
    7.2785   -4.0773    0.0000 O   0  0  0  0  0
    9.0603   -1.0186    0.0000 O   0  0  0  0  0
    5.5301   -1.0427    0.0000 N   0  0  0  0  0
    5.5301   -3.0427    0.0000 N   0  0  0  0  0
    7.2901   -1.0080    0.0000 N   0  0  0  0  0
    8.1962   -2.5635    0.0000 N   0  0  0  0  0
    4.6641    0.4573    0.0000 C   0  0  0  0  0
    5.5301   -0.0427    0.0000 C   0  0  0  0  0
    4.6641    1.4573    0.0000 C   0  0  0  0  0
    3.7981    1.9573    0.0000 C   0  0  0  0  0
    4.6641   -1.5427    0.0000 C   0  0  0  0  0
    6.3962   -1.5427    0.0000 C   0  0  0  0  0
    4.6641   -2.5427    0.0000 C   0  0  0  0  0
    3.7702   -1.0080    0.0000 C   0  0  0  0  0
    6.3962   -2.5427    0.0000 C   0  0  0  0  0
    3.7981    2.9573    0.0000 C   0  0  0  0  0
    2.8641   -1.5219    0.0000 C   0  0  0  0  0
    3.7702   -3.0774    0.0000 C   0  0  0  0  0
    2.8641   -2.5635    0.0000 C   0  0  0  0  0
    7.2901   -3.0774    0.0000 C   0  0  0  0  0
    2.0000   -1.0186    0.0000 C   0  0  0  0  0
    2.0000   -3.0669    0.0000 C   0  0  0  0  0
    8.1962   -1.5219    0.0000 C   0  0  0  0  0
 11  1  1  1  0  0
 13  2  1  6  0  0
 14  3  1  1  0  0
  4 20  1  0  0  0
  5 24  2  0  0  0
  6 27  2  0  0  0
  7 12  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 17  1  0  0  0
  8 19  2  0  0  0
  9 16  2  0  0  0
  9 27  1  0  0  0
 10 24  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 14 20  1  0  0  0
 15 17  2  0  0  0
 15 18  1  0  0  0
 16 19  1  0  0  0
 17 22  1  0  0  0
 18 21  2  0  0  0
 19 24  1  0  0  0
 21 23  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 23 26  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00140

>  <DRUGBANK_GENERIC_NAME>
Riboflavin

>  <DRUGBANK_MOLECULAR_FORMULA>
C17H20N4O6

>  <DRUGBANK_MOLECULAR_WEIGHT>
376.3639

>  <DRUGBANK_EXACT_MASS>
376.138284392

>  <DRUGBANK_IUPAC_NAME>
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione

>  <DRUGBANK_INCHI>
InChI=1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1/f/h20H

>  <DRUGBANK_INCHI_KEY>
InChIKey=AUNGANRZJHBGPY-SGAFLTRODE

>  <DRUGBANK_CANONICAL_SMILES>
CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C1=NC(=O)NC(=O)C1=N2

>  <DRUGBANK_ISOMERIC_SMILES>
CC1=CC2=C(C=C1C)N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)C1=NC(=O)NC(=O)C1=N2

$$$$
141
 OpenBabel05061022042D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.1350   -0.6900    0.0000 O   0  0  0  0  0
    2.5369    0.8100    0.0000 O   0  0  0  0  0
    2.5369   -1.1900    0.0000 O   0  0  0  0  0
    6.0010    0.8100    0.0000 O   0  0  0  0  0
    5.1350   -2.6900    0.0000 O   0  0  0  0  0
    6.0010    1.8100    0.0000 O   0  0  0  0  0
    4.2690    1.8100    0.0000 N   0  0  0  0  0
    3.4030    0.3100    0.0000 C   0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0
    4.2690   -1.1900    0.0000 C   0  0  0  0  0
    5.1350    0.3100    0.0000 C   0  0  0  0  0
    4.2690   -2.1900    0.0000 C   0  0  0  0  0
    5.1350    2.3100    0.0000 C   0  0  0  0  0
    5.1350    3.3100    0.0000 C   0  0  0  0  0
  1 11  1  0  0  0
  1 12  1  0  0  0
  8  2  1  6  0  0
 10  3  1  1  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  6 14  2  0  0  0
  9  7  1  1  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 11 13  1  6  0  0
 14 15  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00141

>  <DRUGBANK_GENERIC_NAME>
N-Acetyl-D-glucosamine

>  <DRUGBANK_MOLECULAR_FORMULA>
C8H15NO6

>  <DRUGBANK_MOLECULAR_WEIGHT>
221.2078

>  <DRUGBANK_EXACT_MASS>
221.089937217

>  <DRUGBANK_IUPAC_NAME>
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

>  <DRUGBANK_INCHI>
InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1/f/h9H

>  <DRUGBANK_INCHI_KEY>
InChIKey=OVRNDRQMDRJTHS-DTCHKKINDS

>  <DRUGBANK_CANONICAL_SMILES>
CC(=O)NC1C(O)OC(CO)C(O)C1O

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

$$$$
142
 OpenBabel05061022042D

 10  9  0  0  0  0  0  0  0  0999 V2000
    5.4641    1.0600    0.0000 O   0  0  0  0  0
    2.0000   -1.9400    0.0000 O   0  0  0  0  0
    4.5981    2.5600    0.0000 O   0  0  0  0  0
    3.7321   -1.9400    0.0000 O   0  0  0  0  0
    2.8660    1.5600    0.0000 N   0  0  0  0  0
    3.7321    0.0600    0.0000 C   0  0  0  0  0
    3.7321    1.0600    0.0000 C   0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0
  1  9  1  0  0  0
  2 10  1  0  0  0
  3  9  2  0  0  0
  4 10  2  0  0  0
  7  5  1  6  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7  9  1  0  0  0
  8 10  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00142

>  <DRUGBANK_GENERIC_NAME>
L-Glutamic Acid

>  <DRUGBANK_MOLECULAR_FORMULA>
C5H9NO4

>  <DRUGBANK_MOLECULAR_WEIGHT>
147.1293

>  <DRUGBANK_EXACT_MASS>
147.053157781

>  <DRUGBANK_IUPAC_NAME>
(2S)-2-aminopentanedioic acid

>  <DRUGBANK_INCHI>
InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H

>  <DRUGBANK_INCHI_KEY>
InChIKey=WHUUTDBJXJRKMK-IQTGVIGADK

>  <DRUGBANK_CANONICAL_SMILES>
NC(CCC(O)=O)C(O)=O

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

$$$$
143
 OpenBabel05061022042D

 20 19  0  0  0  0  0  0  0  0999 V2000
    7.7331   -1.3450    0.0000 S   0  0  0  0  0
    6.8671   -0.8450    0.0000 O   0  0  0  0  0
    9.4651    1.6550    0.0000 O   0  0  0  0  0
    2.5369    0.6550    0.0000 O   0  0  0  0  0
    3.4030   -0.8450    0.0000 O   0  0  0  0  0
   12.9292    0.6550    0.0000 O   0  0  0  0  0
   12.0632   -0.8450    0.0000 O   0  0  0  0  0
    7.7331    0.6550    0.0000 N   0  0  0  0  0
    4.2690    1.6550    0.0000 N   0  0  0  0  0
   10.3312    0.1550    0.0000 N   0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0
    8.5991    0.1550    0.0000 C   0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  0  0  0
    6.8671    0.1550    0.0000 C   0  0  0  0  0
    8.5991   -0.8450    0.0000 C   0  0  0  0  0
    9.4651    0.6550    0.0000 C   0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0
   11.1972    0.6550    0.0000 C   0  0  0  0  0
   12.0632    0.1550    0.0000 C   0  0  0  0  0
  1 16  1  0  0  0
  2 15  2  0  0  0
  3 17  2  0  0  0
  4 18  1  0  0  0
  5 18  2  0  0  0
  6 20  1  0  0  0
  7 20  2  0  0  0
 13  8  1  6  0  0
  8 15  1  0  0  0
 14  9  1  1  0  0
 10 17  1  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 15  1  0  0  0
 13 16  1  0  0  0
 13 17  1  0  0  0
 14 18  1  0  0  0
 19 20  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00143

>  <DRUGBANK_GENERIC_NAME>
Glutathione

>  <DRUGBANK_MOLECULAR_FORMULA>
C10H17N3O6S

>  <DRUGBANK_MOLECULAR_WEIGHT>
307.323

>  <DRUGBANK_EXACT_MASS>
307.083805981

>  <DRUGBANK_IUPAC_NAME>
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

>  <DRUGBANK_INCHI>
InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1/f/h12-13,15,18H

>  <DRUGBANK_INCHI_KEY>
InChIKey=RWSXRVCMGQZWBV-VSCBVDDUDG

>  <DRUGBANK_CANONICAL_SMILES>
NC(CCC(=O)NC(CS)C(=O)NCC(O)=O)C(O)=O

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

$$$$
144
 OpenBabel05061022042D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.9282    1.3450    0.0000 P   0  0  0  0  0
    5.4641    1.3450    0.0000 O   0  0  0  0  0
    8.0622    0.8450    0.0000 O   0  0  0  0  0
    5.4641   -0.6550    0.0000 O   0  0  0  0  0
    9.7942    1.8450    0.0000 O   0  0  0  0  0
    8.4282    2.2110    0.0000 O   0  0  0  0  0
    9.4282    0.4790    0.0000 O   0  0  0  0  0
    4.5981   -0.1550    0.0000 O   0  0  0  0  0
    6.3301   -2.1550    0.0000 O   0  0  0  0  0
   13.2583    1.8450    0.0000 O   0  0  0  0  0
   12.3923    0.3450    0.0000 O   0  0  0  0  0
   11.5263    2.8450    0.0000 N   0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0
    7.1962    1.3450    0.0000 C   0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0
    3.7321    1.3450    0.0000 C   0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0
   10.6603    1.3450    0.0000 C   0  0  0  0  0
   11.5263    1.8450    0.0000 C   0  0  0  0  0
    2.0000    1.3450    0.0000 C   0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0
   12.3923    1.3450    0.0000 C   0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  1  6  1  6  0  0
  1  7  2  0  0  0
 13  2  1  1  0  0
  2 17  1  0  0  0
  3 14  1  0  0  0
  4 15  1  0  0  0
  4 22  1  0  0  0
  5 19  1  0  0  0
  8 17  2  0  0  0
  9 22  2  0  0  0
 10 24  1  0  0  0
 11 24  2  0  0  0
 20 12  1  6  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00144

>  <DRUGBANK_GENERIC_NAME>
Phosphatidylserine

>  <DRUGBANK_MOLECULAR_FORMULA>
C13H24NO10P

>  <DRUGBANK_MOLECULAR_WEIGHT>
385.3041

>  <DRUGBANK_EXACT_MASS>
385.113782505

>  <DRUGBANK_IUPAC_NAME>
(2S)-2-amino-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

>  <DRUGBANK_INCHI>
InChI=1/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1/f/h17,19H

>  <DRUGBANK_INCHI_KEY>
InChIKey=UNJJBGNPUUVVFQ-YVKSVTACDW

>  <DRUGBANK_CANONICAL_SMILES>
CCCC(=O)OC(COC(=O)CC)COP(O)(=O)OCC(N)C(O)=O

>  <DRUGBANK_ISOMERIC_SMILES>
CCCC(=O)O[C@H](COC(=O)CC)CO[P@](O)(=O)OC[C@H](N)C(O)=O

$$$$
145
 OpenBabel05061022042D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0
    5.1350    0.2500    0.0000 N   0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0
  1  5  1  0  0  0
  2  5  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00145

>  <DRUGBANK_GENERIC_NAME>
Glycine

>  <DRUGBANK_MOLECULAR_FORMULA>
C2H5NO2

>  <DRUGBANK_MOLECULAR_WEIGHT>
75.0666

>  <DRUGBANK_EXACT_MASS>
75.032028409

>  <DRUGBANK_IUPAC_NAME>
2-aminoacetic acid

>  <DRUGBANK_INCHI>
InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h4H

>  <DRUGBANK_INCHI_KEY>
InChIKey=DHMQDGOQFOQNFH-JLSKMEETCN

>  <DRUGBANK_CANONICAL_SMILES>
NCC(O)=O

>  <DRUGBANK_ISOMERIC_SMILES>
NCC(O)=O

$$$$
146
 OpenBabel05061022042D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6100    5.5057    0.0000 O   0  0  0  0  0
    2.0000   -5.0136    0.0000 O   0  0  0  0  0
    5.4641    0.9864    0.0000 C   0  0  0  0  0
    6.4103    1.2912    0.0000 C   0  0  0  0  0
    5.4641   -0.0136    0.0000 C   0  0  0  0  0
    6.9939    0.4864    0.0000 C   0  0  0  0  0
    6.4103   -0.3183    0.0000 C   0  0  0  0  0
    4.5981    1.4864    0.0000 C   0  0  0  0  0
    6.7210    2.2417    0.0000 C   0  0  0  0  0
    4.5981   -0.5136    0.0000 C   0  0  0  0  0
    5.4641    1.9864    0.0000 C   0  0  0  0  0
    3.7321    0.9864    0.0000 C   0  0  0  0  0
    3.7321   -0.0136    0.0000 C   0  0  0  0  0
    7.6995    2.4479    0.0000 C   0  0  0  0  0
    6.0531    2.9860    0.0000 C   0  0  0  0  0
    4.5981   -1.5136    0.0000 C   0  0  0  0  0
    8.0102    3.3984    0.0000 C   0  0  0  0  0
    8.9887    3.6047    0.0000 C   0  0  0  0  0
    3.7321   -2.0136    0.0000 C   0  0  0  0  0
    9.2993    4.5552    0.0000 C   0  0  0  0  0
    3.7321   -3.0136    0.0000 C   0  0  0  0  0
    2.8660   -3.5136    0.0000 C   0  0  0  0  0
    8.3488    4.8658    0.0000 C   0  0  0  0  0
   10.2498    4.2445    0.0000 C   0  0  0  0  0
    4.5981   -3.5136    0.0000 C   0  0  0  0  0
    2.8660   -4.5136    0.0000 C   0  0  0  0  0
    4.5981   -4.5136    0.0000 C   0  0  0  0  0
    3.7321   -5.0136    0.0000 C   0  0  0  0  0
    5.4641   -3.0136    0.0000 C   0  0  0  0  0
  1 20  1  0  0  0
 26  2  1  1  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3 11  1  1  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  5  7  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  8 12  1  0  0  0
  9 14  1  0  0  0
  9 15  1  6  0  0
 10 13  1  0  0  0
 10 16  2  0  0  0
 12 13  1  0  0  0
 14 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 19 21  2  0  0  0
 20 23  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 26  1  0  0  0
 25 27  1  0  0  0
 25 29  2  0  0  0
 26 28  1  0  0  0
 27 28  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00146

>  <DRUGBANK_GENERIC_NAME>
Calcidiol

>  <DRUGBANK_MOLECULAR_FORMULA>
C27H44O2

>  <DRUGBANK_MOLECULAR_WEIGHT>
400.6371

>  <DRUGBANK_EXACT_MASS>
400.334130652

>  <DRUGBANK_IUPAC_NAME>
(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

>  <DRUGBANK_INCHI>
InChI=1/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23-,24-,25?,27-/m1/s1

>  <DRUGBANK_INCHI_KEY>
InChIKey=JWUBBDSIWDLEOM-BNQRRPJDBR

>  <DRUGBANK_CANONICAL_SMILES>
CC(CCCC(C)(C)O)C1CCC2C1(C)CCCC2=CC=C1CC(O)CCC1=C

>  <DRUGBANK_ISOMERIC_SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CCC\C2=C/C=C1/C[C@H](O)CCC1=C

$$$$
147
 OpenBabel05061022042D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0
    3.4030    1.7500    0.0000 O   0  0  0  0  0
    4.2690   -1.7500    0.0000 N   0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0
    2.5369   -1.7500    0.0000 C   0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0
  1  7  1  0  0  0
  2  9  1  0  0  0
  3 12  2  0  0  0
  4  8  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 10  2  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00147

>  <DRUGBANK_GENERIC_NAME>
Pyridoxal

>  <DRUGBANK_MOLECULAR_FORMULA>
C8H9NO3

>  <DRUGBANK_MOLECULAR_WEIGHT>
167.162

>  <DRUGBANK_EXACT_MASS>
167.058243159

>  <DRUGBANK_IUPAC_NAME>
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

>  <DRUGBANK_INCHI>
InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

>  <DRUGBANK_INCHI_KEY>
InChIKey=RADKZDMFGJYCBB-UHFFFAOYAP

>  <DRUGBANK_CANONICAL_SMILES>
CC1=NC=C(CO)C(C=O)=C1O

>  <DRUGBANK_ISOMERIC_SMILES>
CC1=NC=C(CO)C(C=O)=C1O

$$$$
148
 OpenBabel05061022042D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.8671   -0.0950    0.0000 O   0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0
    4.2690    0.4050    0.0000 N   0  0  0  0  0
    2.5369    0.4050    0.0000 N   0  0  0  0  0
    3.4030   -1.0950    0.0000 N   0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0
  1  9  1  0  0  0
  2  9  2  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  4  8  1  0  0  0
  5  8  2  0  0  0
  6  9  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00148

>  <DRUGBANK_GENERIC_NAME>
Creatine

>  <DRUGBANK_MOLECULAR_FORMULA>
C4H9N3O2

>  <DRUGBANK_MOLECULAR_WEIGHT>
131.1332

>  <DRUGBANK_EXACT_MASS>
131.069476547

>  <DRUGBANK_IUPAC_NAME>
2-(carbamimidoyl-methylamino)acetic acid

>  <DRUGBANK_INCHI>
InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2/b5-4+

>  <DRUGBANK_INCHI_KEY>
InChIKey=CVSVTCORWBXHQV-LXPHPXGCDO

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

>  <DRUGBANK_ISOMERIC_SMILES>
[H]\N=C(/N)N(C)CC(O)=O

$$$$
149
 OpenBabel05061022042D

  9  8  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.5000    0.0000 O   0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0
    2.8660    1.0000    0.0000 N   0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0
  1  9  1  0  0  0
  2  9  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  9  1  0  0  0
M  END
>  <DRUGBANK_ID>
DB00149

>  <DRUGBANK_GENERIC_NAME>
L-Leucine

>  <DRUGBANK_MOLECULAR_FORMULA>
C6H13NO2

>  <DRUGBANK_MOLECULAR_WEIGHT>
131.1729

>  <DRUGBANK_EXACT_MASS>
131.094628665

>  <DRUGBANK_IUPAC_NAME>
2-amino-4-methylpentanoic acid

>  <DRUGBANK_INCHI>
InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H

>  <DRUGBANK_INCHI_KEY>
InChIKey=ROHFNLRQFUQHCH-FZOZFQFYCT

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

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

$$$$