
 CHEMBL316247

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.9358    0.0065    3.1431 C   0  0  0  0  0
    3.2896    0.2715    2.5057 C   0  0  0  0  0
    3.1630    0.5957    1.0118 C   0  0  0  0  0
    4.5136    0.7882    0.4300 N   0  0  0  0  0
    4.9291    2.1420    0.4775 C   0  0  0  0  0
    4.5229    3.1374   -0.4315 C   0  0  0  0  0
    5.0415    4.4430   -0.2613 C   0  0  0  0  0
    5.9198    4.7734    0.7756 C   0  0  0  0  0
    6.2899    3.7811    1.6781 C   0  0  0  0  0
    5.8119    2.4821    1.5214 C   0  0  0  0  0
    6.4775    6.0564    0.9662 N   0  0  0  0  0
    6.3686    7.1619    0.1346 C   0  0  0  0  0
    5.7000    7.2334   -0.8881 O   0  0  0  0  0
    7.1860    8.3422    0.5677 C   0  0  0  0  0
    8.4990    8.0961    1.0131 C   0  0  0  0  0
    9.3089    9.1435    1.4351 C   0  0  0  0  0
    8.8261   10.4476    1.3938 C   0  0  0  0  0
    7.5342   10.7284    0.9226 C   0  0  0  0  0
    7.0921   12.0609    0.8673 C   0  0  0  0  0
    5.8199   12.3783    0.3974 C   0  0  0  0  0
    4.9674   11.3638   -0.0133 C   0  0  0  0  0
    5.3890   10.0327    0.0444 C   0  0  0  0  0
    6.6826    9.6738    0.4996 C   0  0  0  0  0
    3.5559    2.8968   -1.4641 N   0  0  0  0  0
    3.3612    1.7081   -2.1782 C   0  0  0  0  0
    2.4656    1.6107   -3.0256 O   0  0  0  0  0
    4.2249    0.5172   -2.0158 C   0  0  0  0  0
    4.4736   -0.2580   -3.1655 C   0  0  0  0  0
    5.1630   -1.4680   -3.0801 C   0  0  0  0  0
    5.5953   -1.9265   -1.8418 C   0  0  0  0  0
    5.3504   -1.1646   -0.6990 C   0  0  0  0  0
    4.6705    0.0664   -0.7719 C   0  0  0  0  0
    2.6589    4.0012   -1.8442 C   0  0  0  0  0
    3.1493    4.7898   -3.0454 C   0  0  0  0  0
    4.1287    4.5758   -3.7434 O   0  0  0  0  0
    2.3644    5.8630   -3.2972 O   0  0  0  0  0
    2.0587   -0.2278    4.2054 H   0  0  0  0  0
    1.4339   -0.8403    2.6648 H   0  0  0  0  0
    1.2868    0.8842    3.0623 H   0  0  0  0  0
    3.9308   -0.6082    2.6398 H   0  0  0  0  0
    3.7716    1.0988    3.0379 H   0  0  0  0  0
    2.5233    1.4768    0.8681 H   0  0  0  0  0
    2.6414   -0.2433    0.5295 H   0  0  0  0  0
    4.7767    5.2110   -0.9759 H   0  0  0  0  0
    6.9733    3.9877    2.4967 H   0  0  0  0  0
    6.1346    1.7095    2.2157 H   0  0  0  0  0
    7.0407    6.1660    1.8003 H   0  0  0  0  0
    8.9130    7.0904    1.0061 H   0  0  0  0  0
   10.3216    8.9493    1.7807 H   0  0  0  0  0
    9.4788   11.2555    1.7206 H   0  0  0  0  0
    7.7449   12.8719    1.1847 H   0  0  0  0  0
    5.4984   13.4150    0.3497 H   0  0  0  0  0
    3.9744   11.6011   -0.3857 H   0  0  0  0  0
    4.6864    9.2720   -0.2912 H   0  0  0  0  0
    4.1139    0.0817   -4.1357 H   0  0  0  0  0
    5.3483   -2.0530   -3.9772 H   0  0  0  0  0
    6.1259   -2.8716   -1.7625 H   0  0  0  0  0
    5.7036   -1.5226    0.2654 H   0  0  0  0  0
    2.5153    4.6749   -0.9918 H   0  0  0  0  0
    1.6694    3.5982   -2.0940 H   0  0  0  0  0
    2.8125    6.3012   -4.0498 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 24 33  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL316247

>  <PubChem CID>
44320537

>  <Formula>
C29H25N3O4

>  <Molecular Weight>
479.536000

>  <IUPAC Name>
2-[3-(naphthalene-1-carbonylamino)-6-oxo-11-propylbenzo[b][1,4]benzodiazepin-5-yl]acetic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=C(C=C(C=C2)NC(=O)C3=CC=CC4=CC=CC=C43)N(C(=O)C5=CC=CC=C51)CC(=O)O

>  <Isomeric SMILES>
CCCN1C2=C(C=C(C=C2)NC(=O)C3=CC=CC4=CC=CC=C43)N(C(=O)C5=CC=CC=C51)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H25N3O4/c1-2-16-31-24-13-6-5-11-23(24)29(36)32(18-27(33)34)26-17-20(14-15-25(26)31)30-28(35)22-12-7-9-19-8-3-4-10-21(19)22/h3-15,17H,2,16,18H2,1H3,(H,30,35)(H,33,34)

>  <InChI Key>
ANAZUOVTIBXIDF-UHFFFAOYSA-N

