
 CHEMBL297224

 65 68  0  0  0  0  0  0  0  0999 V2000
    4.3375   -1.1919   -0.0720 C   0  0  0  0  0
    3.0749   -0.4595    0.3701 C   0  0  0  0  0
    3.0609    0.9749    0.0245 N   0  0  0  0  0
    1.7083    1.5376    0.1822 C   0  0  0  0  0
    1.1140    1.5066    1.5874 C   0  0  0  0  0
    4.1257    1.7232    0.7348 C   0  0  0  0  0
    4.2002    3.2706    0.5271 C   0  0  0  0  0
    4.3005    3.6571   -0.9635 C   0  0  0  0  0
    4.2157    5.1719   -1.1399 C   0  0  0  0  0
    5.2226    5.8903   -0.2497 C   0  0  0  0  0
    5.1271    5.4062    1.1976 C   0  0  0  0  0
    5.2491    3.9461    1.3498 N   0  0  0  0  0
    6.6268    3.4309    1.1193 C   0  0  0  0  0
    7.7114    4.1606    1.9504 C   0  0  0  0  0
    8.2143    5.1776    1.4410 O   0  0  0  0  0
    8.1954    3.6114    3.1535 N   0  0  0  0  0
    9.0427    4.4000    4.0111 C   0  0  0  0  0
   10.0705    3.8757    4.8036 C   0  0  0  0  0
   10.7912    4.7087    5.6914 C   0  0  0  0  0
   10.5161    6.0737    5.8008 C   0  0  0  0  0
    9.5461    6.6168    4.9672 C   0  0  0  0  0
    8.8188    5.7926    4.1002 C   0  0  0  0  0
   11.2941    6.9359    6.7483 C   0  0  0  0  0
   10.5680    2.4897    4.7091 C   0  0  0  0  0
   11.7581    2.2485    4.9082 O   0  0  0  0  0
    9.7131    1.4424    4.5373 N   0  0  0  0  0
    8.3254    1.4643    4.3886 C   0  0  0  0  0
    7.5819    2.4906    3.7906 C   0  0  0  0  0
    6.2326    2.4002    3.7168 N   0  0  0  0  0
    5.6092    1.3037    4.1977 C   0  0  0  0  0
    6.2740    0.2274    4.7356 C   0  0  0  0  0
    7.6548    0.3100    4.8228 C   0  0  0  0  0
    4.2145   -2.2690    0.0864 H   0  0  0  0  0
    5.2142   -0.8799    0.5036 H   0  0  0  0  0
    4.5385   -1.0296   -1.1356 H   0  0  0  0  0
    2.9413   -0.6074    1.4488 H   0  0  0  0  0
    2.2319   -0.9554   -0.1276 H   0  0  0  0  0
    1.0284    0.9979   -0.4906 H   0  0  0  0  0
    1.6831    2.5674   -0.1893 H   0  0  0  0  0
    0.9347    0.4816    1.9254 H   0  0  0  0  0
    0.1480    2.0229    1.5889 H   0  0  0  0  0
    1.7578    2.0074    2.3156 H   0  0  0  0  0
    5.0824    1.3084    0.4042 H   0  0  0  0  0
    4.0404    1.5295    1.8088 H   0  0  0  0  0
    3.2475    3.6647    0.9063 H   0  0  0  0  0
    3.4903    3.1991   -1.5413 H   0  0  0  0  0
    5.2348    3.2837   -1.3982 H   0  0  0  0  0
    4.3811    5.4395   -2.1889 H   0  0  0  0  0
    3.2026    5.5069   -0.8825 H   0  0  0  0  0
    6.2353    5.7333   -0.6375 H   0  0  0  0  0
    5.0342    6.9697   -0.2865 H   0  0  0  0  0
    5.8504    5.9385    1.8234 H   0  0  0  0  0
    4.1519    5.7085    1.6038 H   0  0  0  0  0
    6.9174    3.5563    0.0688 H   0  0  0  0  0
    6.7032    2.3572    1.3047 H   0  0  0  0  0
   11.5865    4.2791    6.3004 H   0  0  0  0  0
    9.3311    7.6832    4.9872 H   0  0  0  0  0
    8.0410    6.2708    3.5084 H   0  0  0  0  0
   11.4590    6.4127    7.6965 H   0  0  0  0  0
   10.7499    7.8579    6.9793 H   0  0  0  0  0
   12.2621    7.2003    6.3123 H   0  0  0  0  0
   10.1632    0.5599    4.7499 H   0  0  0  0  0
    4.5259    1.3153    4.1165 H   0  0  0  0  0
    5.7350   -0.6451    5.0861 H   0  0  0  0  0
    8.2019   -0.5219    5.2600 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 13 55  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL297224

>  <PubChem CID>
10094518

>  <Formula>
C25H33N5O2

>  <Molecular Weight>
435.572000

>  <IUPAC Name>
11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-8-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CC1CCCCN1CC(=O)N2C3=C(C=C(C=C3)C)C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CCN(CC)CC1CCCCN1CC(=O)N2C3=C(C=C(C=C3)C)C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H33N5O2/c1-4-28(5-2)16-19-9-6-7-14-29(19)17-23(31)30-22-12-11-18(3)15-20(22)25(32)27-21-10-8-13-26-24(21)30/h8,10-13,15,19H,4-7,9,14,16-17H2,1-3H3,(H,27,32)

>  <InChI Key>
BBXUFVFKSJHXJC-UHFFFAOYSA-N

