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/data/noH.sdf

http://github.com/rajarshi/cdkr
Unknown | 1075 lines | 910 code | 165 blank | 0 comment | 0 complexity | 8191d0a5f91885c732fdb37799407277 MD5 | raw file
   1135
   2 OpenBabel05061022042D
   3
   4 13 13  0  0  0  0  0  0  0  0999 V2000
   5    4.5981    2.8450    0.0000 O   0  0  0  0  0
   6    2.8660   -3.1550    0.0000 O   0  0  0  0  0
   7    2.8660    2.8450    0.0000 O   0  0  0  0  0
   8    4.5981    0.8450    0.0000 N   0  0  0  0  0
   9    2.8660    0.8450    0.0000 C   0  0  0  0  0
  10    3.7321    1.3450    0.0000 C   0  0  0  0  0
  11    2.8660   -0.1550    0.0000 C   0  0  0  0  0
  12    3.7321   -0.6550    0.0000 C   0  0  0  0  0
  13    2.0000   -0.6550    0.0000 C   0  0  0  0  0
  14    3.7321    2.3450    0.0000 C   0  0  0  0  0
  15    3.7321   -1.6550    0.0000 C   0  0  0  0  0
  16    2.0000   -1.6550    0.0000 C   0  0  0  0  0
  17    2.8660   -2.1550    0.0000 C   0  0  0  0  0
  18  1 10  1  0  0  0
  19  2 13  1  0  0  0
  20  3 10  2  0  0  0
  21  6  4  1  1  0  0
  22  5  6  1  0  0  0
  23  5  7  1  0  0  0
  24  6 10  1  0  0  0
  25  7  8  2  0  0  0
  26  7  9  1  0  0  0
  27  8 11  1  0  0  0
  28  9 12  2  0  0  0
  29 11 13  2  0  0  0
  30 12 13  1  0  0  0
  31M  END
  32>  <DRUGBANK_ID>
  33DB00135
  34
  35>  <DRUGBANK_GENERIC_NAME>
  36L-Tyrosine
  37
  38>  <DRUGBANK_MOLECULAR_FORMULA>
  39C9H11NO3
  40
  41>  <DRUGBANK_MOLECULAR_WEIGHT>
  42181.1885
  43
  44>  <DRUGBANK_EXACT_MASS>
  45181.073893223
  46
  47>  <DRUGBANK_IUPAC_NAME>
  48(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
  49
  50>  <DRUGBANK_INCHI>
  51InChI=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
  52
  53>  <DRUGBANK_INCHI_KEY>
  54InChIKey=OUYCCCASQSFEME-QAXLLPJCDY
  55
  56>  <DRUGBANK_CANONICAL_SMILES>
  57NC(CC1=CC=C(O)C=C1)C(O)=O
  58
  59>  <DRUGBANK_ISOMERIC_SMILES>
  60N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
  61
  62$$$$
  63136
  64 OpenBabel05061022042D
  65
  66 30 32  0  0  0  0  0  0  0  0999 V2000
  67    9.6100    5.5057    0.0000 O   0  0  0  0  0
  68    5.4641   -5.0136    0.0000 O   0  0  0  0  0
  69    2.0000   -5.0136    0.0000 O   0  0  0  0  0
  70    5.4641    0.9864    0.0000 C   0  0  0  0  0
  71    6.4103    1.2912    0.0000 C   0  0  0  0  0
  72    5.4641   -0.0136    0.0000 C   0  0  0  0  0
  73    6.9939    0.4864    0.0000 C   0  0  0  0  0
  74    6.4103   -0.3183    0.0000 C   0  0  0  0  0
  75    4.5981    1.4864    0.0000 C   0  0  0  0  0
  76    6.7210    2.2417    0.0000 C   0  0  0  0  0
  77    4.5981   -0.5136    0.0000 C   0  0  0  0  0
  78    5.4641    1.9864    0.0000 C   0  0  0  0  0
  79    3.7321    0.9864    0.0000 C   0  0  0  0  0
  80    3.7321   -0.0136    0.0000 C   0  0  0  0  0
  81    7.6995    2.4479    0.0000 C   0  0  0  0  0
  82    6.0531    2.9860    0.0000 C   0  0  0  0  0
  83    4.5981   -1.5136    0.0000 C   0  0  0  0  0
  84    8.0102    3.3984    0.0000 C   0  0  0  0  0
  85    8.9887    3.6047    0.0000 C   0  0  0  0  0
  86    3.7321   -2.0136    0.0000 C   0  0  0  0  0
  87    9.2993    4.5552    0.0000 C   0  0  0  0  0
  88    3.7321   -3.0136    0.0000 C   0  0  0  0  0
  89    4.5981   -3.5136    0.0000 C   0  0  0  0  0
  90   10.2498    4.2445    0.0000 C   0  0  0  0  0
  91    8.3488    4.8658    0.0000 C   0  0  0  0  0
  92    2.8660   -3.5136    0.0000 C   0  0  0  0  0
  93    4.5981   -4.5136    0.0000 C   0  0  0  0  0
  94    2.8660   -4.5136    0.0000 C   0  0  0  0  0
  95    3.7321   -5.0136    0.0000 C   0  0  0  0  0
  96    2.0000   -3.0136    0.0000 C   0  0  0  0  0
  97  1 21  1  0  0  0
  98 27  2  1  1  0  0
  99 28  3  1  6  0  0
 100  4  5  1  0  0  0
 101  4  6  1  0  0  0
 102  4  9  1  0  0  0
 103  4 12  1  1  0  0
 104  5  7  1  0  0  0
 105  5 10  1  0  0  0
 106  6  8  1  0  0  0
 107  6 11  1  0  0  0
 108  7  8  1  0  0  0
 109  9 13  1  0  0  0
 110 10 15  1  0  0  0
 111 10 16  1  6  0  0
 112 11 14  1  0  0  0
 113 11 17  2  0  0  0
 114 13 14  1  0  0  0
 115 15 18  1  0  0  0
 116 17 20  1  0  0  0
 117 18 19  1  0  0  0
 118 19 21  1  0  0  0
 119 20 22  2  0  0  0
 120 21 24  1  0  0  0
 121 21 25  1  0  0  0
 122 22 23  1  0  0  0
 123 22 26  1  0  0  0
 124 23 27  1  0  0  0
 125 26 28  1  0  0  0
 126 26 30  2  0  0  0
 127 27 29  1  0  0  0
 128 28 29  1  0  0  0
 129M  END
 130>  <DRUGBANK_ID>
 131DB00136
 132
 133>  <DRUGBANK_GENERIC_NAME>
 134Calcitriol
 135
 136>  <DRUGBANK_MOLECULAR_FORMULA>
 137C27H44O3
 138
 139>  <DRUGBANK_MOLECULAR_WEIGHT>
 140416.6365
 141
 142>  <DRUGBANK_EXACT_MASS>
 143416.329045274
 144
 145>  <DRUGBANK_IUPAC_NAME>
 146(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
 147
 148>  <DRUGBANK_INCHI>
 149InChI=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
 150
 151>  <DRUGBANK_INCHI_KEY>
 152InChIKey=GMRQFYUYWCNGIN-ZVUFCXRFBQ
 153
 154>  <DRUGBANK_CANONICAL_SMILES>
 155CC(CCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C
 156
 157>  <DRUGBANK_ISOMERIC_SMILES>
 158C[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
 159
 160$$$$
 161137
 162 OpenBabel05061022042D
 163
 164 42 43  0  0  0  0  0  0  0  0999 V2000
 165    3.8660  -10.2500    0.0000 O   0  0  0  0  0
 166   11.6603   10.2500    0.0000 O   0  0  0  0  0
 167    3.0000   -7.7500    0.0000 C   0  0  0  0  0
 168    3.8660   -7.2500    0.0000 C   0  0  0  0  0
 169    3.0000   -8.7500    0.0000 C   0  0  0  0  0
 170    3.8660   -9.2500    0.0000 C   0  0  0  0  0
 171    4.7321   -7.7500    0.0000 C   0  0  0  0  0
 172   12.5263    7.7500    0.0000 C   0  0  0  0  0
 173    2.5000   -6.8840    0.0000 C   0  0  0  0  0
 174    2.0000   -7.7500    0.0000 C   0  0  0  0  0
 175   12.5263    8.7500    0.0000 C   0  0  0  0  0
 176    4.7321   -8.7500    0.0000 C   0  0  0  0  0
 177   11.6603    9.2500    0.0000 C   0  0  0  0  0
 178   11.6603    7.2500    0.0000 C   0  0  0  0  0
 179    3.8660   -6.2500    0.0000 C   0  0  0  0  0
 180   10.7942    8.7500    0.0000 C   0  0  0  0  0
 181   10.7942    7.7500    0.0000 C   0  0  0  0  0
 182   13.0263    6.8840    0.0000 C   0  0  0  0  0
 183   13.5263    7.7500    0.0000 C   0  0  0  0  0
 184    5.5981   -7.2500    0.0000 C   0  0  0  0  0
 185    4.7321   -5.7500    0.0000 C   0  0  0  0  0
 186   11.6603    6.2500    0.0000 C   0  0  0  0  0
 187    9.9282    7.2500    0.0000 C   0  0  0  0  0
 188    4.7321   -4.7500    0.0000 C   0  0  0  0  0
 189   10.7942    5.7500    0.0000 C   0  0  0  0  0
 190    3.8660   -4.2500    0.0000 C   0  0  0  0  0
 191   10.7942    4.7500    0.0000 C   0  0  0  0  0
 192    5.5981   -4.2500    0.0000 C   0  0  0  0  0
 193   11.6603    4.2500    0.0000 C   0  0  0  0  0
 194    9.9282    4.2500    0.0000 C   0  0  0  0  0
 195    5.5981   -3.2500    0.0000 C   0  0  0  0  0
 196    9.9282    3.2500    0.0000 C   0  0  0  0  0
 197    6.4641   -2.7500    0.0000 C   0  0  0  0  0
 198    6.4641   -1.7500    0.0000 C   0  0  0  0  0
 199    9.0622    2.7500    0.0000 C   0  0  0  0  0
 200    9.0622    1.7500    0.0000 C   0  0  0  0  0
 201    5.5981   -1.2500    0.0000 C   0  0  0  0  0
 202    7.3301   -1.2500    0.0000 C   0  0  0  0  0
 203    8.1962    1.2500    0.0000 C   0  0  0  0  0
 204    9.9282    1.2500    0.0000 C   0  0  0  0  0
 205    7.3301   -0.2500    0.0000 C   0  0  0  0  0
 206    8.1962    0.2500    0.0000 C   0  0  0  0  0
 207  1  6  1  0  0  0
 208  2 13  1  0  0  0
 209  3  4  1  0  0  0
 210  3  5  1  0  0  0
 211  3  9  1  0  0  0
 212  3 10  1  0  0  0
 213  4  7  1  0  0  0
 214  4 15  1  0  0  0
 215  5  6  1  0  0  0
 216  6 12  1  0  0  0
 217  7 12  2  0  0  0
 218  7 20  1  0  0  0
 219  8 11  1  0  0  0
 220  8 14  1  0  0  0
 221  8 18  1  0  0  0
 222  8 19  1  0  0  0
 223 11 13  1  0  0  0
 224 13 16  1  0  0  0
 225 14 17  2  0  0  0
 226 14 22  1  0  0  0
 227 15 21  2  0  0  0
 228 16 17  1  0  0  0
 229 17 23  1  0  0  0
 230 21 24  1  0  0  0
 231 22 25  2  0  0  0
 232 24 26  1  0  0  0
 233 24 28  2  0  0  0
 234 25 27  1  0  0  0
 235 27 29  1  0  0  0
 236 27 30  2  0  0  0
 237 28 31  1  0  0  0
 238 30 32  1  0  0  0
 239 31 33  2  0  0  0
 240 32 35  2  0  0  0
 241 33 34  1  0  0  0
 242 34 37  1  0  0  0
 243 34 38  2  0  0  0
 244 35 36  1  0  0  0
 245 36 39  2  0  0  0
 246 36 40  1  0  0  0
 247 38 41  1  0  0  0
 248 39 42  1  0  0  0
 249 41 42  2  0  0  0
 250M  END
 251>  <DRUGBANK_ID>
 252DB00137
 253
 254>  <DRUGBANK_GENERIC_NAME>
 255Xanthophyll
 256
 257>  <DRUGBANK_MOLECULAR_FORMULA>
 258C40H56O2
 259
 260>  <DRUGBANK_MOLECULAR_WEIGHT>
 261568.8714
 262
 263>  <DRUGBANK_EXACT_MASS>
 264568.428031036
 265
 266>  <DRUGBANK_IUPAC_NAME>
 2674-[(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
 268
 269>  <DRUGBANK_INCHI>
 270InChI=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+
 271
 272>  <DRUGBANK_INCHI_KEY>
 273InChIKey=KBPHJBAIARWVSC-DKLMTRRABK
 274
 275>  <DRUGBANK_CANONICAL_SMILES>
 276CC(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
 277
 278>  <DRUGBANK_ISOMERIC_SMILES>
 279CC(\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
 280
 281$$$$
 282138
 283 OpenBabel05061022042D
 284
 285 14 13  0  0  0  0  0  0  0  0999 V2000
 286    4.5981    0.6550    0.0000 S   0  0  0  0  0
 287    4.5981   -0.3450    0.0000 S   0  0  0  0  0
 288    7.1962    2.1550    0.0000 O   0  0  0  0  0
 289    2.8660   -3.3450    0.0000 O   0  0  0  0  0
 290    6.3301    3.6550    0.0000 O   0  0  0  0  0
 291    2.0000   -1.8450    0.0000 O   0  0  0  0  0
 292    4.5981    2.6550    0.0000 N   0  0  0  0  0
 293    4.5981   -2.3450    0.0000 N   0  0  0  0  0
 294    5.4641    2.1550    0.0000 C   0  0  0  0  0
 295    3.7321   -1.8450    0.0000 C   0  0  0  0  0
 296    5.4641    1.1550    0.0000 C   0  0  0  0  0
 297    3.7321   -0.8450    0.0000 C   0  0  0  0  0
 298    6.3301    2.6550    0.0000 C   0  0  0  0  0
 299    2.8660   -2.3450    0.0000 C   0  0  0  0  0
 300  1  2  1  0  0  0
 301  1 11  1  0  0  0
 302  2 12  1  0  0  0
 303  3 13  1  0  0  0
 304  4 14  1  0  0  0
 305  5 13  2  0  0  0
 306  6 14  2  0  0  0
 307  9  7  1  6  0  0
 308 10  8  1  6  0  0
 309  9 11  1  0  0  0
 310  9 13  1  0  0  0
 311 10 12  1  0  0  0
 312 10 14  1  0  0  0
 313M  END
 314>  <DRUGBANK_ID>
 315DB00138
 316
 317>  <DRUGBANK_GENERIC_NAME>
 318L-Cystine
 319
 320>  <DRUGBANK_MOLECULAR_FORMULA>
 321C6H12N2O4S2
 322
 323>  <DRUGBANK_MOLECULAR_WEIGHT>
 324240.3
 325
 326>  <DRUGBANK_EXACT_MASS>
 327240.023848262
 328
 329>  <DRUGBANK_IUPAC_NAME>
 330(2R)-2-amino-3-[(2R)-2-amino-3-hydroxy-3-oxopropyl]disulfanylpropanoic acid
 331
 332>  <DRUGBANK_INCHI>
 333InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1/f/h9,11H
 334
 335>  <DRUGBANK_INCHI_KEY>
 336InChIKey=LEVWYRKDKASIDU-JYGOYGMTDR
 337
 338>  <DRUGBANK_CANONICAL_SMILES>
 339NC(CSSCC(N)C(O)=O)C(O)=O
 340
 341>  <DRUGBANK_ISOMERIC_SMILES>
 342N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O
 343
 344$$$$
 345139
 346 OpenBabel05061022042D
 347
 348  8  7  0  0  0  0  0  0  0  0999 V2000
 349    2.5369    0.2500    0.0000 O   0  0  0  0  0
 350    6.8671   -0.2500    0.0000 O   0  0  0  0  0
 351    3.4030   -1.2500    0.0000 O   0  0  0  0  0
 352    6.0010    1.2500    0.0000 O   0  0  0  0  0
 353    4.2690    0.2500    0.0000 C   0  0  0  0  0
 354    5.1350   -0.2500    0.0000 C   0  0  0  0  0
 355    3.4030   -0.2500    0.0000 C   0  0  0  0  0
 356    6.0010    0.2500    0.0000 C   0  0  0  0  0
 357  1  7  1  0  0  0
 358  2  8  1  0  0  0
 359  3  7  2  0  0  0
 360  4  8  2  0  0  0
 361  5  6  1  0  0  0
 362  5  7  1  0  0  0
 363  6  8  1  0  0  0
 364M  END
 365>  <DRUGBANK_ID>
 366DB00139
 367
 368>  <DRUGBANK_GENERIC_NAME>
 369Succinic acid
 370
 371>  <DRUGBANK_MOLECULAR_FORMULA>
 372C4H6O4
 373
 374>  <DRUGBANK_MOLECULAR_WEIGHT>
 375118.088
 376
 377>  <DRUGBANK_EXACT_MASS>
 378118.02660868
 379
 380>  <DRUGBANK_IUPAC_NAME>
 381butanedioic acid
 382
 383>  <DRUGBANK_INCHI>
 384InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H
 385
 386>  <DRUGBANK_INCHI_KEY>
 387InChIKey=KDYFGRWQOYBRFD-AOTPWWKUCA
 388
 389>  <DRUGBANK_CANONICAL_SMILES>
 390OC(=O)CCC(O)=O
 391
 392>  <DRUGBANK_ISOMERIC_SMILES>
 393OC(=O)CCC(O)=O
 394
 395$$$$
 396140
 397 OpenBabel05061022042D
 398
 399 27 29  0  0  0  0  0  0  0  0999 V2000
 400    3.7981   -0.0427    0.0000 O   0  0  0  0  0
 401    5.5301    1.9573    0.0000 O   0  0  0  0  0
 402    2.9320    1.4573    0.0000 O   0  0  0  0  0
 403    2.9320    3.4573    0.0000 O   0  0  0  0  0
 404    7.2785   -4.0773    0.0000 O   0  0  0  0  0
 405    9.0603   -1.0186    0.0000 O   0  0  0  0  0
 406    5.5301   -1.0427    0.0000 N   0  0  0  0  0
 407    5.5301   -3.0427    0.0000 N   0  0  0  0  0
 408    7.2901   -1.0080    0.0000 N   0  0  0  0  0
 409    8.1962   -2.5635    0.0000 N   0  0  0  0  0
 410    4.6641    0.4573    0.0000 C   0  0  0  0  0
 411    5.5301   -0.0427    0.0000 C   0  0  0  0  0
 412    4.6641    1.4573    0.0000 C   0  0  0  0  0
 413    3.7981    1.9573    0.0000 C   0  0  0  0  0
 414    4.6641   -1.5427    0.0000 C   0  0  0  0  0
 415    6.3962   -1.5427    0.0000 C   0  0  0  0  0
 416    4.6641   -2.5427    0.0000 C   0  0  0  0  0
 417    3.7702   -1.0080    0.0000 C   0  0  0  0  0
 418    6.3962   -2.5427    0.0000 C   0  0  0  0  0
 419    3.7981    2.9573    0.0000 C   0  0  0  0  0
 420    2.8641   -1.5219    0.0000 C   0  0  0  0  0
 421    3.7702   -3.0774    0.0000 C   0  0  0  0  0
 422    2.8641   -2.5635    0.0000 C   0  0  0  0  0
 423    7.2901   -3.0774    0.0000 C   0  0  0  0  0
 424    2.0000   -1.0186    0.0000 C   0  0  0  0  0
 425    2.0000   -3.0669    0.0000 C   0  0  0  0  0
 426    8.1962   -1.5219    0.0000 C   0  0  0  0  0
 427 11  1  1  1  0  0
 428 13  2  1  6  0  0
 429 14  3  1  1  0  0
 430  4 20  1  0  0  0
 431  5 24  2  0  0  0
 432  6 27  2  0  0  0
 433  7 12  1  0  0  0
 434  7 15  1  0  0  0
 435  7 16  1  0  0  0
 436  8 17  1  0  0  0
 437  8 19  2  0  0  0
 438  9 16  2  0  0  0
 439  9 27  1  0  0  0
 440 10 24  1  0  0  0
 441 10 27  1  0  0  0
 442 11 12  1  0  0  0
 443 11 13  1  0  0  0
 444 13 14  1  0  0  0
 445 14 20  1  0  0  0
 446 15 17  2  0  0  0
 447 15 18  1  0  0  0
 448 16 19  1  0  0  0
 449 17 22  1  0  0  0
 450 18 21  2  0  0  0
 451 19 24  1  0  0  0
 452 21 23  1  0  0  0
 453 21 25  1  0  0  0
 454 22 23  2  0  0  0
 455 23 26  1  0  0  0
 456M  END
 457>  <DRUGBANK_ID>
 458DB00140
 459
 460>  <DRUGBANK_GENERIC_NAME>
 461Riboflavin
 462
 463>  <DRUGBANK_MOLECULAR_FORMULA>
 464C17H20N4O6
 465
 466>  <DRUGBANK_MOLECULAR_WEIGHT>
 467376.3639
 468
 469>  <DRUGBANK_EXACT_MASS>
 470376.138284392
 471
 472>  <DRUGBANK_IUPAC_NAME>
 4737,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
 474
 475>  <DRUGBANK_INCHI>
 476InChI=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
 477
 478>  <DRUGBANK_INCHI_KEY>
 479InChIKey=AUNGANRZJHBGPY-SGAFLTRODE
 480
 481>  <DRUGBANK_CANONICAL_SMILES>
 482CC1=CC2=C(C=C1C)N(CC(O)C(O)C(O)CO)C1=NC(=O)NC(=O)C1=N2
 483
 484>  <DRUGBANK_ISOMERIC_SMILES>
 485CC1=CC2=C(C=C1C)N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)C1=NC(=O)NC(=O)C1=N2
 486
 487$$$$
 488141
 489 OpenBabel05061022042D
 490
 491 15 15  0  0  0  0  0  0  0  0999 V2000
 492    5.1350   -0.6900    0.0000 O   0  0  0  0  0
 493    2.5369    0.8100    0.0000 O   0  0  0  0  0
 494    2.5369   -1.1900    0.0000 O   0  0  0  0  0
 495    6.0010    0.8100    0.0000 O   0  0  0  0  0
 496    5.1350   -2.6900    0.0000 O   0  0  0  0  0
 497    6.0010    1.8100    0.0000 O   0  0  0  0  0
 498    4.2690    1.8100    0.0000 N   0  0  0  0  0
 499    3.4030    0.3100    0.0000 C   0  0  0  0  0
 500    4.2690    0.8100    0.0000 C   0  0  0  0  0
 501    3.4030   -0.6900    0.0000 C   0  0  0  0  0
 502    4.2690   -1.1900    0.0000 C   0  0  0  0  0
 503    5.1350    0.3100    0.0000 C   0  0  0  0  0
 504    4.2690   -2.1900    0.0000 C   0  0  0  0  0
 505    5.1350    2.3100    0.0000 C   0  0  0  0  0
 506    5.1350    3.3100    0.0000 C   0  0  0  0  0
 507  1 11  1  0  0  0
 508  1 12  1  0  0  0
 509  8  2  1  6  0  0
 510 10  3  1  1  0  0
 511  4 12  1  0  0  0
 512  5 13  1  0  0  0
 513  6 14  2  0  0  0
 514  9  7  1  1  0  0
 515  7 14  1  0  0  0
 516  8  9  1  0  0  0
 517  8 10  1  0  0  0
 518  9 12  1  0  0  0
 519 10 11  1  0  0  0
 520 11 13  1  6  0  0
 521 14 15  1  0  0  0
 522M  END
 523>  <DRUGBANK_ID>
 524DB00141
 525
 526>  <DRUGBANK_GENERIC_NAME>
 527N-Acetyl-D-glucosamine
 528
 529>  <DRUGBANK_MOLECULAR_FORMULA>
 530C8H15NO6
 531
 532>  <DRUGBANK_MOLECULAR_WEIGHT>
 533221.2078
 534
 535>  <DRUGBANK_EXACT_MASS>
 536221.089937217
 537
 538>  <DRUGBANK_IUPAC_NAME>
 539N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
 540
 541>  <DRUGBANK_INCHI>
 542InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1/f/h9H
 543
 544>  <DRUGBANK_INCHI_KEY>
 545InChIKey=OVRNDRQMDRJTHS-DTCHKKINDS
 546
 547>  <DRUGBANK_CANONICAL_SMILES>
 548CC(=O)NC1C(O)OC(CO)C(O)C1O
 549
 550>  <DRUGBANK_ISOMERIC_SMILES>
 551CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
 552
 553$$$$
 554142
 555 OpenBabel05061022042D
 556
 557 10  9  0  0  0  0  0  0  0  0999 V2000
 558    5.4641    1.0600    0.0000 O   0  0  0  0  0
 559    2.0000   -1.9400    0.0000 O   0  0  0  0  0
 560    4.5981    2.5600    0.0000 O   0  0  0  0  0
 561    3.7321   -1.9400    0.0000 O   0  0  0  0  0
 562    2.8660    1.5600    0.0000 N   0  0  0  0  0
 563    3.7321    0.0600    0.0000 C   0  0  0  0  0
 564    3.7321    1.0600    0.0000 C   0  0  0  0  0
 565    2.8660   -0.4400    0.0000 C   0  0  0  0  0
 566    4.5981    1.5600    0.0000 C   0  0  0  0  0
 567    2.8660   -1.4400    0.0000 C   0  0  0  0  0
 568  1  9  1  0  0  0
 569  2 10  1  0  0  0
 570  3  9  2  0  0  0
 571  4 10  2  0  0  0
 572  7  5  1  6  0  0
 573  6  7  1  0  0  0
 574  6  8  1  0  0  0
 575  7  9  1  0  0  0
 576  8 10  1  0  0  0
 577M  END
 578>  <DRUGBANK_ID>
 579DB00142
 580
 581>  <DRUGBANK_GENERIC_NAME>
 582L-Glutamic Acid
 583
 584>  <DRUGBANK_MOLECULAR_FORMULA>
 585C5H9NO4
 586
 587>  <DRUGBANK_MOLECULAR_WEIGHT>
 588147.1293
 589
 590>  <DRUGBANK_EXACT_MASS>
 591147.053157781
 592
 593>  <DRUGBANK_IUPAC_NAME>
 594(2S)-2-aminopentanedioic acid
 595
 596>  <DRUGBANK_INCHI>
 597InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H
 598
 599>  <DRUGBANK_INCHI_KEY>
 600InChIKey=WHUUTDBJXJRKMK-IQTGVIGADK
 601
 602>  <DRUGBANK_CANONICAL_SMILES>
 603NC(CCC(O)=O)C(O)=O
 604
 605>  <DRUGBANK_ISOMERIC_SMILES>
 606N[C@@H](CCC(O)=O)C(O)=O
 607
 608$$$$
 609143
 610 OpenBabel05061022042D
 611
 612 20 19  0  0  0  0  0  0  0  0999 V2000
 613    7.7331   -1.3450    0.0000 S   0  0  0  0  0
 614    6.8671   -0.8450    0.0000 O   0  0  0  0  0
 615    9.4651    1.6550    0.0000 O   0  0  0  0  0
 616    2.5369    0.6550    0.0000 O   0  0  0  0  0
 617    3.4030   -0.8450    0.0000 O   0  0  0  0  0
 618   12.9292    0.6550    0.0000 O   0  0  0  0  0
 619   12.0632   -0.8450    0.0000 O   0  0  0  0  0
 620    7.7331    0.6550    0.0000 N   0  0  0  0  0
 621    4.2690    1.6550    0.0000 N   0  0  0  0  0
 622   10.3312    0.1550    0.0000 N   0  0  0  0  0
 623    5.1350    0.1550    0.0000 C   0  0  0  0  0
 624    6.0010    0.6550    0.0000 C   0  0  0  0  0
 625    8.5991    0.1550    0.0000 C   0  0  0  0  0
 626    4.2690    0.6550    0.0000 C   0  0  0  0  0
 627    6.8671    0.1550    0.0000 C   0  0  0  0  0
 628    8.5991   -0.8450    0.0000 C   0  0  0  0  0
 629    9.4651    0.6550    0.0000 C   0  0  0  0  0
 630    3.4030    0.1550    0.0000 C   0  0  0  0  0
 631   11.1972    0.6550    0.0000 C   0  0  0  0  0
 632   12.0632    0.1550    0.0000 C   0  0  0  0  0
 633  1 16  1  0  0  0
 634  2 15  2  0  0  0
 635  3 17  2  0  0  0
 636  4 18  1  0  0  0
 637  5 18  2  0  0  0
 638  6 20  1  0  0  0
 639  7 20  2  0  0  0
 640 13  8  1  6  0  0
 641  8 15  1  0  0  0
 642 14  9  1  1  0  0
 643 10 17  1  0  0  0
 644 10 19  1  0  0  0
 645 11 12  1  0  0  0
 646 11 14  1  0  0  0
 647 12 15  1  0  0  0
 648 13 16  1  0  0  0
 649 13 17  1  0  0  0
 650 14 18  1  0  0  0
 651 19 20  1  0  0  0
 652M  END
 653>  <DRUGBANK_ID>
 654DB00143
 655
 656>  <DRUGBANK_GENERIC_NAME>
 657Glutathione
 658
 659>  <DRUGBANK_MOLECULAR_FORMULA>
 660C10H17N3O6S
 661
 662>  <DRUGBANK_MOLECULAR_WEIGHT>
 663307.323
 664
 665>  <DRUGBANK_EXACT_MASS>
 666307.083805981
 667
 668>  <DRUGBANK_IUPAC_NAME>
 669(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
 670
 671>  <DRUGBANK_INCHI>
 672InChI=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
 673
 674>  <DRUGBANK_INCHI_KEY>
 675InChIKey=RWSXRVCMGQZWBV-VSCBVDDUDG
 676
 677>  <DRUGBANK_CANONICAL_SMILES>
 678NC(CCC(=O)NC(CS)C(=O)NCC(O)=O)C(O)=O
 679
 680>  <DRUGBANK_ISOMERIC_SMILES>
 681N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
 682
 683$$$$
 684144
 685 OpenBabel05061022042D
 686
 687 25 24  0  0  0  0  0  0  0  0999 V2000
 688    8.9282    1.3450    0.0000 P   0  0  0  0  0
 689    5.4641    1.3450    0.0000 O   0  0  0  0  0
 690    8.0622    0.8450    0.0000 O   0  0  0  0  0
 691    5.4641   -0.6550    0.0000 O   0  0  0  0  0
 692    9.7942    1.8450    0.0000 O   0  0  0  0  0
 693    8.4282    2.2110    0.0000 O   0  0  0  0  0
 694    9.4282    0.4790    0.0000 O   0  0  0  0  0
 695    4.5981   -0.1550    0.0000 O   0  0  0  0  0
 696    6.3301   -2.1550    0.0000 O   0  0  0  0  0
 697   13.2583    1.8450    0.0000 O   0  0  0  0  0
 698   12.3923    0.3450    0.0000 O   0  0  0  0  0
 699   11.5263    2.8450    0.0000 N   0  0  0  0  0
 700    6.3301    0.8450    0.0000 C   0  0  0  0  0
 701    7.1962    1.3450    0.0000 C   0  0  0  0  0
 702    6.3301   -0.1550    0.0000 C   0  0  0  0  0
 703    3.7321    1.3450    0.0000 C   0  0  0  0  0
 704    4.5981    0.8450    0.0000 C   0  0  0  0  0
 705    2.8660    0.8450    0.0000 C   0  0  0  0  0
 706   10.6603    1.3450    0.0000 C   0  0  0  0  0
 707   11.5263    1.8450    0.0000 C   0  0  0  0  0
 708    2.0000    1.3450    0.0000 C   0  0  0  0  0
 709    5.4641   -1.6550    0.0000 C   0  0  0  0  0
 710    4.5981   -2.1550    0.0000 C   0  0  0  0  0
 711   12.3923    1.3450    0.0000 C   0  0  0  0  0
 712    4.5981   -3.1550    0.0000 C   0  0  0  0  0
 713  1  3  1  0  0  0
 714  1  5  1  0  0  0
 715  1  6  1  6  0  0
 716  1  7  2  0  0  0
 717 13  2  1  1  0  0
 718  2 17  1  0  0  0
 719  3 14  1  0  0  0
 720  4 15  1  0  0  0
 721  4 22  1  0  0  0
 722  5 19  1  0  0  0
 723  8 17  2  0  0  0
 724  9 22  2  0  0  0
 725 10 24  1  0  0  0
 726 11 24  2  0  0  0
 727 20 12  1  6  0  0
 728 13 14  1  0  0  0
 729 13 15  1  0  0  0
 730 16 17  1  0  0  0
 731 16 18  1  0  0  0
 732 18 21  1  0  0  0
 733 19 20  1  0  0  0
 734 20 24  1  0  0  0
 735 22 23  1  0  0  0
 736 23 25  1  0  0  0
 737M  END
 738>  <DRUGBANK_ID>
 739DB00144
 740
 741>  <DRUGBANK_GENERIC_NAME>
 742Phosphatidylserine
 743
 744>  <DRUGBANK_MOLECULAR_FORMULA>
 745C13H24NO10P
 746
 747>  <DRUGBANK_MOLECULAR_WEIGHT>
 748385.3041
 749
 750>  <DRUGBANK_EXACT_MASS>
 751385.113782505
 752
 753>  <DRUGBANK_IUPAC_NAME>
 754(2S)-2-amino-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
 755
 756>  <DRUGBANK_INCHI>
 757InChI=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
 758
 759>  <DRUGBANK_INCHI_KEY>
 760InChIKey=UNJJBGNPUUVVFQ-YVKSVTACDW
 761
 762>  <DRUGBANK_CANONICAL_SMILES>
 763CCCC(=O)OC(COC(=O)CC)COP(O)(=O)OCC(N)C(O)=O
 764
 765>  <DRUGBANK_ISOMERIC_SMILES>
 766CCCC(=O)O[C@H](COC(=O)CC)CO[P@](O)(=O)OC[C@H](N)C(O)=O
 767
 768$$$$
 769145
 770 OpenBabel05061022042D
 771
 772  5  4  0  0  0  0  0  0  0  0999 V2000
 773    2.5369    0.7500    0.0000 O   0  0  0  0  0
 774    3.4030   -0.7500    0.0000 O   0  0  0  0  0
 775    5.1350    0.2500    0.0000 N   0  0  0  0  0
 776    4.2690    0.7500    0.0000 C   0  0  0  0  0
 777    3.4030    0.2500    0.0000 C   0  0  0  0  0
 778  1  5  1  0  0  0
 779  2  5  2  0  0  0
 780  3  4  1  0  0  0
 781  4  5  1  0  0  0
 782M  END
 783>  <DRUGBANK_ID>
 784DB00145
 785
 786>  <DRUGBANK_GENERIC_NAME>
 787Glycine
 788
 789>  <DRUGBANK_MOLECULAR_FORMULA>
 790C2H5NO2
 791
 792>  <DRUGBANK_MOLECULAR_WEIGHT>
 79375.0666
 794
 795>  <DRUGBANK_EXACT_MASS>
 79675.032028409
 797
 798>  <DRUGBANK_IUPAC_NAME>
 7992-aminoacetic acid
 800
 801>  <DRUGBANK_INCHI>
 802InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h4H
 803
 804>  <DRUGBANK_INCHI_KEY>
 805InChIKey=DHMQDGOQFOQNFH-JLSKMEETCN
 806
 807>  <DRUGBANK_CANONICAL_SMILES>
 808NCC(O)=O
 809
 810>  <DRUGBANK_ISOMERIC_SMILES>
 811NCC(O)=O
 812
 813$$$$
 814146
 815 OpenBabel05061022042D
 816
 817 29 31  0  0  0  0  0  0  0  0999 V2000
 818    9.6100    5.5057    0.0000 O   0  0  0  0  0
 819    2.0000   -5.0136    0.0000 O   0  0  0  0  0
 820    5.4641    0.9864    0.0000 C   0  0  0  0  0
 821    6.4103    1.2912    0.0000 C   0  0  0  0  0
 822    5.4641   -0.0136    0.0000 C   0  0  0  0  0
 823    6.9939    0.4864    0.0000 C   0  0  0  0  0
 824    6.4103   -0.3183    0.0000 C   0  0  0  0  0
 825    4.5981    1.4864    0.0000 C   0  0  0  0  0
 826    6.7210    2.2417    0.0000 C   0  0  0  0  0
 827    4.5981   -0.5136    0.0000 C   0  0  0  0  0
 828    5.4641    1.9864    0.0000 C   0  0  0  0  0
 829    3.7321    0.9864    0.0000 C   0  0  0  0  0
 830    3.7321   -0.0136    0.0000 C   0  0  0  0  0
 831    7.6995    2.4479    0.0000 C   0  0  0  0  0
 832    6.0531    2.9860    0.0000 C   0  0  0  0  0
 833    4.5981   -1.5136    0.0000 C   0  0  0  0  0
 834    8.0102    3.3984    0.0000 C   0  0  0  0  0
 835    8.9887    3.6047    0.0000 C   0  0  0  0  0
 836    3.7321   -2.0136    0.0000 C   0  0  0  0  0
 837    9.2993    4.5552    0.0000 C   0  0  0  0  0
 838    3.7321   -3.0136    0.0000 C   0  0  0  0  0
 839    2.8660   -3.5136    0.0000 C   0  0  0  0  0
 840    8.3488    4.8658    0.0000 C   0  0  0  0  0
 841   10.2498    4.2445    0.0000 C   0  0  0  0  0
 842    4.5981   -3.5136    0.0000 C   0  0  0  0  0
 843    2.8660   -4.5136    0.0000 C   0  0  0  0  0
 844    4.5981   -4.5136    0.0000 C   0  0  0  0  0
 845    3.7321   -5.0136    0.0000 C   0  0  0  0  0
 846    5.4641   -3.0136    0.0000 C   0  0  0  0  0
 847  1 20  1  0  0  0
 848 26  2  1  1  0  0
 849  3  4  1  0  0  0
 850  3  5  1  0  0  0
 851  3  8  1  0  0  0
 852  3 11  1  1  0  0
 853  4  6  1  0  0  0
 854  4  9  1  0  0  0
 855  5  7  1  0  0  0
 856  5 10  1  0  0  0
 857  6  7  1  0  0  0
 858  8 12  1  0  0  0
 859  9 14  1  0  0  0
 860  9 15  1  6  0  0
 861 10 13  1  0  0  0
 862 10 16  2  0  0  0
 863 12 13  1  0  0  0
 864 14 17  1  0  0  0
 865 16 19  1  0  0  0
 866 17 18  1  0  0  0
 867 18 20  1  0  0  0
 868 19 21  2  0  0  0
 869 20 23  1  0  0  0
 870 20 24  1  0  0  0
 871 21 22  1  0  0  0
 872 21 25  1  0  0  0
 873 22 26  1  0  0  0
 874 25 27  1  0  0  0
 875 25 29  2  0  0  0
 876 26 28  1  0  0  0
 877 27 28  1  0  0  0
 878M  END
 879>  <DRUGBANK_ID>
 880DB00146
 881
 882>  <DRUGBANK_GENERIC_NAME>
 883Calcidiol
 884
 885>  <DRUGBANK_MOLECULAR_FORMULA>
 886C27H44O2
 887
 888>  <DRUGBANK_MOLECULAR_WEIGHT>
 889400.6371
 890
 891>  <DRUGBANK_EXACT_MASS>
 892400.334130652
 893
 894>  <DRUGBANK_IUPAC_NAME>
 895(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
 896
 897>  <DRUGBANK_INCHI>
 898InChI=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
 899
 900>  <DRUGBANK_INCHI_KEY>
 901InChIKey=JWUBBDSIWDLEOM-BNQRRPJDBR
 902
 903>  <DRUGBANK_CANONICAL_SMILES>
 904CC(CCCC(C)(C)O)C1CCC2C1(C)CCCC2=CC=C1CC(O)CCC1=C
 905
 906>  <DRUGBANK_ISOMERIC_SMILES>
 907C[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
 908
 909$$$$
 910147
 911 OpenBabel05061022042D
 912
 913 12 12  0  0  0  0  0  0  0  0999 V2000
 914    2.5369    0.2500    0.0000 O   0  0  0  0  0
 915    6.8671   -0.2500    0.0000 O   0  0  0  0  0
 916    3.4030    1.7500    0.0000 O   0  0  0  0  0
 917    4.2690   -1.7500    0.0000 N   0  0  0  0  0
 918    5.1350   -0.2500    0.0000 C   0  0  0  0  0
 919    4.2690    0.2500    0.0000 C   0  0  0  0  0
 920    3.4030   -0.2500    0.0000 C   0  0  0  0  0
 921    3.4030   -1.2500    0.0000 C   0  0  0  0  0
 922    6.0010    0.2500    0.0000 C   0  0  0  0  0
 923    5.1350   -1.2500    0.0000 C   0  0  0  0  0
 924    2.5369   -1.7500    0.0000 C   0  0  0  0  0
 925    4.2690    1.2500    0.0000 C   0  0  0  0  0
 926  1  7  1  0  0  0
 927  2  9  1  0  0  0
 928  3 12  2  0  0  0
 929  4  8  2  0  0  0
 930  4 10  1  0  0  0
 931  5  6  1  0  0  0
 932  5  9  1  0  0  0
 933  5 10  2  0  0  0
 934  6  7  2  0  0  0
 935  6 12  1  0  0  0
 936  7  8  1  0  0  0
 937  8 11  1  0  0  0
 938M  END
 939>  <DRUGBANK_ID>
 940DB00147
 941
 942>  <DRUGBANK_GENERIC_NAME>
 943Pyridoxal
 944
 945>  <DRUGBANK_MOLECULAR_FORMULA>
 946C8H9NO3
 947
 948>  <DRUGBANK_MOLECULAR_WEIGHT>
 949167.162
 950
 951>  <DRUGBANK_EXACT_MASS>
 952167.058243159
 953
 954>  <DRUGBANK_IUPAC_NAME>
 9553-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
 956
 957>  <DRUGBANK_INCHI>
 958InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
 959
 960>  <DRUGBANK_INCHI_KEY>
 961InChIKey=RADKZDMFGJYCBB-UHFFFAOYAP
 962
 963>  <DRUGBANK_CANONICAL_SMILES>
 964CC1=NC=C(CO)C(C=O)=C1O
 965
 966>  <DRUGBANK_ISOMERIC_SMILES>
 967CC1=NC=C(CO)C(C=O)=C1O
 968
 969$$$$
 970148
 971 OpenBabel05061022042D
 972
 973  9  8  0  0  0  0  0  0  0  0999 V2000
 974    6.8671   -0.0950    0.0000 O   0  0  0  0  0
 975    6.0010    1.4050    0.0000 O   0  0  0  0  0
 976    4.2690    0.4050    0.0000 N   0  0  0  0  0
 977    2.5369    0.4050    0.0000 N   0  0  0  0  0
 978    3.4030   -1.0950    0.0000 N   0  0  0  0  0
 979    5.1350   -0.0950    0.0000 C   0  0  0  0  0
 980    4.2690    1.4050    0.0000 C   0  0  0  0  0
 981    3.4030   -0.0950    0.0000 C   0  0  0  0  0
 982    6.0010    0.4050    0.0000 C   0  0  0  0  0
 983  1  9  1  0  0  0
 984  2  9  2  0  0  0
 985  3  6  1  0  0  0
 986  3  7  1  0  0  0
 987  3  8  1  0  0  0
 988  4  8  1  0  0  0
 989  5  8  2  0  0  0
 990  6  9  1  0  0  0
 991M  END
 992>  <DRUGBANK_ID>
 993DB00148
 994
 995>  <DRUGBANK_GENERIC_NAME>
 996Creatine
 997
 998>  <DRUGBANK_MOLECULAR_FORMULA>
 999C4H9N3O2
1000
1001>  <DRUGBANK_MOLECULAR_WEIGHT>
1002131.1332
1003
1004>  <DRUGBANK_EXACT_MASS>
1005131.069476547
1006
1007>  <DRUGBANK_IUPAC_NAME>
10082-(carbamimidoyl-methylamino)acetic acid
1009
1010>  <DRUGBANK_INCHI>
1011InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2/b5-4+
1012
1013>  <DRUGBANK_INCHI_KEY>
1014InChIKey=CVSVTCORWBXHQV-LXPHPXGCDO
1015
1016>  <DRUGBANK_CANONICAL_SMILES>
1017[H]N=C(N)N(C)CC(O)=O
1018
1019>  <DRUGBANK_ISOMERIC_SMILES>
1020[H]\N=C(/N)N(C)CC(O)=O
1021
1022$$$$
1023149
1024 OpenBabel05061022042D
1025
1026  9  8  0  0  0  0  0  0  0  0999 V2000
1027    5.4641    0.5000    0.0000 O   0  0  0  0  0
1028    4.5981    2.0000    0.0000 O   0  0  0  0  0
1029    2.8660    1.0000    0.0000 N   0  0  0  0  0
1030    2.8660   -1.0000    0.0000 C   0  0  0  0  0
1031    3.7321   -0.5000    0.0000 C   0  0  0  0  0
1032    3.7321    0.5000    0.0000 C   0  0  0  0  0
1033    2.8660   -2.0000    0.0000 C   0  0  0  0  0
1034    2.0000   -0.5000    0.0000 C   0  0  0  0  0
1035    4.5981    1.0000    0.0000 C   0  0  0  0  0
1036  1  9  1  0  0  0
1037  2  9  2  0  0  0
1038  3  6  1  0  0  0
1039  4  5  1  0  0  0
1040  4  7  1  0  0  0
1041  4  8  1  0  0  0
1042  5  6  1  0  0  0
1043  6  9  1  0  0  0
1044M  END
1045>  <DRUGBANK_ID>
1046DB00149
1047
1048>  <DRUGBANK_GENERIC_NAME>
1049L-Leucine
1050
1051>  <DRUGBANK_MOLECULAR_FORMULA>
1052C6H13NO2
1053
1054>  <DRUGBANK_MOLECULAR_WEIGHT>
1055131.1729
1056
1057>  <DRUGBANK_EXACT_MASS>
1058131.094628665
1059
1060>  <DRUGBANK_IUPAC_NAME>
10612-amino-4-methylpentanoic acid
1062
1063>  <DRUGBANK_INCHI>
1064InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H
1065
1066>  <DRUGBANK_INCHI_KEY>
1067InChIKey=ROHFNLRQFUQHCH-FZOZFQFYCT
1068
1069>  <DRUGBANK_CANONICAL_SMILES>
1070CC(C)CC(N)C(O)=O
1071
1072>  <DRUGBANK_ISOMERIC_SMILES>
1073CC(C)C[C@@H](N)C(O)=O
1074
1075$$$$