
 CHEMBL279135

 47 49  0  0  0  0  0  0  0  0999 V2000
   11.1137   -1.1518   -0.2023 C   0  0  0  0  0
   11.9940    0.0162   -0.2829 N   0  0  0  0  0
   13.3267   -0.3981   -0.7222 C   0  0  0  0  0
   11.3970    1.0400   -1.1621 C   0  0  0  0  0
   12.2063    2.3434   -1.2021 C   0  0  0  0  0
   11.5033    3.4387   -2.0193 C   0  0  0  0  0
   12.3914    4.6894   -2.1537 C   0  0  0  0  0
   12.4820    5.4935   -0.8525 C   0  0  0  0  0
   11.6766    5.2234    0.0474 O   0  0  0  0  0
   13.3332    6.6175   -0.7851 N   0  0  0  0  0
   13.3492    7.3794    0.4313 C   0  0  0  0  0
   13.3375    6.6977    1.6677 C   0  0  0  0  0
   13.1961    7.3697    2.8849 C   0  0  0  0  0
   13.0560    8.7476    2.8972 C   0  0  0  0  0
   13.1044    9.4466    1.6949 C   0  0  0  0  0
   13.2781    8.7733    0.4658 C   0  0  0  0  0
   13.3650    9.6388   -0.7192 C   0  0  0  0  0
   12.7875   10.7239   -0.7432 O   0  0  0  0  0
   14.2545    9.3414   -1.7071 N   0  0  0  0  0
   14.8731    8.1295   -2.0363 C   0  0  0  0  0
   14.4210    6.8504   -1.6801 C   0  0  0  0  0
   15.0208    5.7496   -2.2059 N   0  0  0  0  0
   16.0515    5.8920   -3.0687 C   0  0  0  0  0
   16.5626    7.1103   -3.4462 C   0  0  0  0  0
   15.9562    8.2430   -2.9239 C   0  0  0  0  0
   10.1270   -0.8685    0.1824 H   0  0  0  0  0
   11.5187   -1.8912    0.4975 H   0  0  0  0  0
   10.9802   -1.6361   -1.1762 H   0  0  0  0  0
   13.7122   -1.2007   -0.0825 H   0  0  0  0  0
   14.0467    0.4210   -0.6309 H   0  0  0  0  0
   13.3288   -0.7549   -1.7580 H   0  0  0  0  0
   10.3932    1.2800   -0.7895 H   0  0  0  0  0
   11.2774    0.6503   -2.1815 H   0  0  0  0  0
   13.1883    2.1581   -1.6528 H   0  0  0  0  0
   12.3800    2.6944   -0.1787 H   0  0  0  0  0
   10.5381    3.6877   -1.5656 H   0  0  0  0  0
   11.2925    3.0535   -3.0257 H   0  0  0  0  0
   11.9639    5.3521   -2.9154 H   0  0  0  0  0
   13.3602    4.3408   -2.4975 H   0  0  0  0  0
   13.4225    5.6112    1.6969 H   0  0  0  0  0
   13.1693    6.8050    3.8148 H   0  0  0  0  0
   12.9120    9.2779    3.8330 H   0  0  0  0  0
   13.0005   10.5307    1.7120 H   0  0  0  0  0
   14.4691   10.1518   -2.2745 H   0  0  0  0  0
   16.4602    4.9648   -3.4600 H   0  0  0  0  0
   17.3956    7.1809   -4.1354 H   0  0  0  0  0
   16.3354    9.2193   -3.2186 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  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 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL279135

>  <PubChem CID>
14054137

>  <Formula>
C19H22N4O2

>  <Molecular Weight>
338.411000

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

>  <XlogP>
0.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)CCCCC(=O)N1C2=CC=CC=C2C(=O)NC3=C1N=CC=C3

>  <Isomeric SMILES>
CN(C)CCCCC(=O)N1C2=CC=CC=C2C(=O)NC3=C1N=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H22N4O2/c1-22(2)13-6-5-11-17(24)23-16-10-4-3-8-14(16)19(25)21-15-9-7-12-20-18(15)23/h3-4,7-10,12H,5-6,11,13H2,1-2H3,(H,21,25)

>  <InChI Key>
CPLCQZRQVPNBAT-UHFFFAOYSA-N

