
 CHEMBL3702371

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.2416    0.6766   -0.8778 C   0  0  0  0  0
    2.8654    1.1207   -1.2940 C   0  0  0  0  0
    2.4115    2.4503   -1.1648 C   0  0  0  0  0
    1.0980    2.7675   -1.5582 C   0  0  0  0  0
    0.2382    1.7956   -2.0710 C   0  0  0  0  0
    0.6898    0.4894   -2.2146 C   0  0  0  0  0
    1.9887    0.1547   -1.8215 C   0  0  0  0  0
   -1.0049    2.2484   -2.4175 O   0  0  0  0  0
   -2.0448    1.2770   -2.3841 C   0  0  0  0  0
    3.2589    3.5430   -0.5686 C   0  0  0  0  0
    4.1181    3.2539    0.3424 N   0  0  0  0  0
    4.8804    4.3714    0.8919 C   0  0  0  0  0
    3.9559    5.2660    1.7032 C   0  0  0  0  0
    4.0803    5.3376    2.9288 O   0  0  0  0  0
    3.0400    6.0479    0.9872 N   0  0  0  0  0
    2.2947    7.0532    1.7435 C   0  0  0  0  0
    2.5834    8.4414    1.2060 C   0  0  0  0  0
    2.2711    8.4896   -0.2725 C   0  0  0  0  0
    2.3748    7.3041   -1.0474 C   0  0  0  0  0
    2.8413    6.0179   -0.3987 C   0  0  0  0  0
    3.0216    4.9042   -1.1400 C   0  0  0  0  0
    2.0377    7.3983   -2.4098 C   0  0  0  0  0
    1.6630    8.6135   -2.9894 C   0  0  0  0  0
    1.6066    9.7719   -2.2223 C   0  0  0  0  0
    1.8968    9.7171   -0.8615 C   0  0  0  0  0
    1.8701   10.8047   -0.0267 O   0  0  0  0  0
    1.1138   11.9283   -0.4607 C   0  0  0  0  0
    4.3272    0.6676    0.2130 H   0  0  0  0  0
    5.0078    1.3257   -1.3134 H   0  0  0  0  0
    4.4545   -0.3391   -1.2271 H   0  0  0  0  0
    0.7040    3.7731   -1.4339 H   0  0  0  0  0
    0.0603   -0.2892   -2.6324 H   0  0  0  0  0
    2.3162   -0.8778   -1.9298 H   0  0  0  0  0
   -2.9973    1.8063   -2.4808 H   0  0  0  0  0
   -2.0568    0.7390   -1.4293 H   0  0  0  0  0
   -1.9623    0.5831   -3.2266 H   0  0  0  0  0
    5.6467    3.9718    1.5658 H   0  0  0  0  0
    5.4146    4.9456    0.1253 H   0  0  0  0  0
    2.5335    7.0217    2.8111 H   0  0  0  0  0
    1.2285    6.8070    1.6526 H   0  0  0  0  0
    3.6378    8.7049    1.3529 H   0  0  0  0  0
    1.9676    9.1549    1.7652 H   0  0  0  0  0
    2.8884    4.8858   -2.2138 H   0  0  0  0  0
    2.0580    6.5377   -3.0709 H   0  0  0  0  0
    1.4243    8.6557   -4.0500 H   0  0  0  0  0
    1.3412   10.7017   -2.7146 H   0  0  0  0  0
    1.0133   12.6103    0.3892 H   0  0  0  0  0
    0.1047   11.6371   -0.7734 H   0  0  0  0  0
    1.6362   12.4643   -1.2592 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 25  1  0  0  0
 18 19  2  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  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 26  1  0  0  0
 26 27  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3702371

>  <PubChem CID>
73335132

>  <Formula>
C22H22N2O3

>  <Molecular Weight>
362.429000

>  <IUPAC Name>
9-methoxy-2-(5-methoxy-2-methylphenyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OC)C2=NCC(=O)N3CCC4=C(C3=C2)C=CC=C4OC

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OC)C2=NCC(=O)N3CCC4=C(C3=C2)C=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C22H22N2O3/c1-14-7-8-15(26-2)11-18(14)19-12-20-16-5-4-6-21(27-3)17(16)9-10-24(20)22(25)13-23-19/h4-8,11-12H,9-10,13H2,1-3H3

>  <InChI Key>
BIZATFGCHCLCSE-UHFFFAOYSA-N

