
 Nicotinamide_dinucleotide

 71 75  0  0  0  0  0  0  0  0999 V2000
    2.4655   -3.5438    0.3842 C   0  0  0  0  0
    3.2764   -4.6713    0.3058 C   0  0  0  0  0
    2.8041   -5.8787    0.8127 C   0  0  0  0  0
    1.5364   -5.9252    1.3976 C   0  0  0  0  0
    0.7646   -4.8156    1.4740 N   0  0  0  0  0
    1.2015   -3.6418    0.9586 C   0  0  0  0  0
   -0.6136   -4.9296    2.0106 C   0  0  0  0  0
   -0.8504   -4.1236    3.3002 C   0  0  0  0  0
   -2.3668   -4.0084    3.2342 C   0  0  0  0  0
   -2.5876   -3.7656    1.7302 C   0  0  0  0  0
   -1.5408   -4.4642    1.0227 O   0  0  0  0  0
   -3.9456   -4.2008    1.2100 C   0  0  0  0  0
   -4.9391   -3.4846    1.9122 O   0  0  0  0  0
   -6.4628   -3.9643    1.6463 P   0  0  0  0  0
   -6.7442   -4.2387    0.2065 O   0  0  0  0  0
   -6.5281   -5.2384    2.6274 O   0  0  0  0  0
   -7.2809   -2.8412    2.4165 O   0  0  0  0  0
   -8.8175   -3.1488    2.7599 P   0  0  0  0  0
   -9.7055   -2.3751    1.8307 O   0  0  0  0  0
   -8.9098   -4.6420    2.9761 O   0  0  0  0  0
   -8.8866   -2.4290    4.2061 O   0  0  0  0  0
  -10.1491   -2.4715    4.8488 C   0  0  0  0  0
  -10.1327   -1.4496    5.9712 C   0  0  0  0  0
   -9.8437   -0.0064    5.5110 C   0  0  0  0  0
  -10.4295    0.7750    6.6814 C   0  0  0  0  0
  -11.7264   -0.0427    6.8801 C   0  0  0  0  0
  -11.3896   -1.4324    6.6897 O   0  0  0  0  0
  -12.5198    0.0999    8.0790 N   0  0  0  0  0
  -13.8959    0.1562    8.0772 C   0  0  0  0  0
  -14.3949    0.2922    9.2869 N   0  0  0  0  0
  -13.2968    0.2734   10.1177 C   0  0  0  0  0
  -12.1231    0.1590    9.3871 C   0  0  0  0  0
  -10.8722    0.1313    9.8801 N   0  0  0  0  0
  -10.8771    0.2328   11.2268 C   0  0  0  0  0
  -11.9332    0.3617   12.0561 N   0  0  0  0  0
  -13.1714    0.3672   11.5147 C   0  0  0  0  0
  -14.2603    0.4942   12.3693 N   0  0  0  0  0
   -9.4513    0.7439    7.7249 O   0  0  0  0  0
  -10.5401    0.3567    4.3157 O   0  0  0  0  0
   -2.9026   -5.2528    3.6754 O   0  0  0  0  0
   -0.2493   -2.8230    3.2828 O   0  0  0  0  0
    3.5396   -7.1569    0.7200 C   0  0  0  0  0
    2.9520   -8.2071    0.9342 O   0  0  0  0  0
    4.8675   -7.1324    0.4131 N   0  0  0  0  0
    2.8014   -2.5932   -0.0257 H   0  0  0  0  0
    4.2421   -4.5928   -0.1861 H   0  0  0  0  0
    1.1195   -6.8527    1.7839 H   0  0  0  0  0
    0.5259   -2.7909    0.9917 H   0  0  0  0  0
   -0.8338   -5.9911    2.1786 H   0  0  0  0  0
   -0.4749   -4.6632    4.1753 H   0  0  0  0  0
   -2.7733   -3.2000    3.8497 H   0  0  0  0  0
   -2.4435   -2.6974    1.5245 H   0  0  0  0  0
   -4.0855   -5.2813    1.3322 H   0  0  0  0  0
   -4.0212   -3.9874    0.1380 H   0  0  0  0  0
   -7.5108   -5.3791    2.8080 H   0  0  0  0  0
  -10.3244   -3.4774    5.2465 H   0  0  0  0  0
  -10.9619   -2.2619    4.1436 H   0  0  0  0  0
   -9.3671   -1.7424    6.7019 H   0  0  0  0  0
   -8.7731    0.1678    5.3618 H   0  0  0  0  0
  -10.6527    1.8213    6.4508 H   0  0  0  0  0
  -12.4034    0.2131    6.0519 H   0  0  0  0  0
  -14.4771    0.0907    7.1648 H   0  0  0  0  0
   -9.9022    0.2159   11.7063 H   0  0  0  0  0
  -14.0060    0.9310   13.2447 H   0  0  0  0  0
  -15.0959    0.8253   11.8997 H   0  0  0  0  0
   -9.8849    0.4740    8.5603 H   0  0  0  0  0
  -10.1669   -0.1810    3.5821 H   0  0  0  0  0
   -3.8798   -5.1553    3.7363 H   0  0  0  0  0
   -0.5390   -2.3547    4.0924 H   0  0  0  0  0
    5.4438   -6.3070    0.3424 H   0  0  0  0  0
    5.3458   -8.0274    0.3784 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  4  2  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 48  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 52  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 39  1  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 38  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 61  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 37 64  1  0  0  0
 37 65  1  0  0  0
 38 66  1  0  0  0
 39 67  1  0  0  0
 40 68  1  0  0  0
 41 69  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 70  1  0  0  0
 44 71  1  0  0  0
M  CHG  2   5   1  20  -1
M  END

>  <Chemical Name>
Nicotinamide_dinucleotide

>  <PubChem CID>
134720244

>  <Formula>
C21H27N7O14P2

>  <Molecular Weight>
663.430000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate

>  <XlogP>
-6.000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)([O-])OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N

>  <Isomeric SMILES>
C1=CC(=C[N+](=C1)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N

>  <InChI Std. ID>
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1

>  <InChI Key>
BAWFJGJZGIEFAR-DQQFMEOOSA-N

