
 pirenzepine

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.9495   -4.4173   -6.9810 C   0  0  0  0  0
    2.0481   -4.0668   -7.8800 N   0  0  0  0  0
    2.2252   -2.6018   -7.9689 C   0  0  0  0  0
    2.9275   -1.9635   -6.7468 C   0  0  0  0  0
    4.2343   -2.5637   -6.3935 N   0  0  0  0  0
    4.0255   -4.0287   -6.2582 C   0  0  0  0  0
    3.3110   -4.7040   -7.4596 C   0  0  0  0  0
    5.3002   -2.3103   -7.4065 C   0  0  0  0  0
    5.6610   -0.8090   -7.5526 C   0  0  0  0  0
    4.8284   -0.0053   -7.9884 O   0  0  0  0  0
    6.9621   -0.4355   -7.1310 N   0  0  0  0  0
    7.1659    0.8871   -6.5209 C   0  0  0  0  0
    6.0334    1.5869   -6.0389 C   0  0  0  0  0
    6.0936    2.8999   -5.5473 C   0  0  0  0  0
    7.3038    3.5696   -5.4938 C   0  0  0  0  0
    8.4557    2.9017   -5.8818 C   0  0  0  0  0
    8.3922    1.5731   -6.3527 C   0  0  0  0  0
    9.7085    0.9360   -6.5405 C   0  0  0  0  0
   10.6700    1.5390   -6.9958 O   0  0  0  0  0
    9.7367   -0.3833   -6.1300 N   0  0  0  0  0
    9.3551   -1.2072   -7.2047 C   0  0  0  0  0
    8.0422   -1.2248   -7.6855 C   0  0  0  0  0
    7.7301   -2.0414   -8.7287 N   0  0  0  0  0
    8.7024   -2.7916   -9.2996 C   0  0  0  0  0
   10.0146   -2.7985   -8.8752 C   0  0  0  0  0
   10.3466   -1.9869   -7.8032 C   0  0  0  0  0
    0.7864   -5.5009   -6.9862 H   0  0  0  0  0
    0.0135   -3.9635   -7.3257 H   0  0  0  0  0
    1.1195   -4.1044   -5.9460 H   0  0  0  0  0
    1.2546   -2.1148   -8.1261 H   0  0  0  0  0
    2.8059   -2.3832   -8.8736 H   0  0  0  0  0
    3.0029   -0.8821   -6.8830 H   0  0  0  0  0
    2.2714   -2.0684   -5.8720 H   0  0  0  0  0
    4.9842   -4.5312   -6.0781 H   0  0  0  0  0
    3.4355   -4.2042   -5.3494 H   0  0  0  0  0
    3.9883   -4.7032   -8.3228 H   0  0  0  0  0
    3.1422   -5.7644   -7.2327 H   0  0  0  0  0
    5.0421   -2.6852   -8.4023 H   0  0  0  0  0
    6.1768   -2.8631   -7.0559 H   0  0  0  0  0
    5.0441    1.1320   -6.0369 H   0  0  0  0  0
    5.1810    3.3947   -5.2217 H   0  0  0  0  0
    7.3550    4.5925   -5.1302 H   0  0  0  0  0
    9.4176    3.4066   -5.7969 H   0  0  0  0  0
    9.0501   -0.4959   -5.3861 H   0  0  0  0  0
    8.3816   -3.4045  -10.1381 H   0  0  0  0  0
   10.7602   -3.4115   -9.3688 H   0  0  0  0  0
   11.3706   -1.9476   -7.4401 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
pirenzepine

>  <PubChem CID>
4848

>  <Formula>
C19H21N5O2

>  <Molecular Weight>
351.410000

>  <IUPAC Name>
11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

>  <XlogP>
0.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)

>  <InChI Key>
RMHMFHUVIITRHF-UHFFFAOYSA-N

