
 CHEMBL331929

 63 67  0  0  0  0  0  0  0  0999 V2000
   -0.7248   -2.6350   -3.3986 C   0  0  0  0  0
   -0.2543   -1.3501   -3.6631 C   0  0  0  0  0
    1.0184   -0.9689   -3.2349 C   0  0  0  0  0
    1.8350   -1.8726   -2.5427 C   0  0  0  0  0
    1.3533   -3.1635   -2.2835 C   0  0  0  0  0
    0.0784   -3.5413   -2.7091 C   0  0  0  0  0
    3.1991   -1.4465   -2.0535 C   0  0  0  0  0
    3.1651   -1.0509   -0.5679 C   0  0  0  0  0
    4.4877   -0.6642   -0.0420 N   0  0  0  0  0
    5.2356   -1.6338    0.7056 C   0  0  0  0  0
    5.0199   -3.0097    0.4682 C   0  0  0  0  0
    5.7179   -4.0058    1.1566 C   0  0  0  0  0
    6.6480   -3.6540    2.1179 C   0  0  0  0  0
    6.8688   -2.3073    2.3882 C   0  0  0  0  0
    6.1617   -1.2861    1.7073 C   0  0  0  0  0
    6.4569    0.0817    2.0281 N   0  0  0  0  0
    7.1674    0.7361    1.0275 C   0  0  0  0  0
    8.3253    1.1645    1.1276 O   0  0  0  0  0
    6.3726    1.0559   -0.2179 C   0  0  0  0  0
    4.9195    0.6170   -0.3708 C   0  0  0  0  0
    4.1521    1.3982   -0.9610 O   0  0  0  0  0
    7.1759    0.9652   -1.4494 N   0  0  0  0  0
    7.4975   -0.2769   -1.9408 C   0  0  0  0  0
    7.1035   -1.3005   -1.4037 O   0  0  0  0  0
    8.2448   -0.1983   -3.0891 N   0  0  0  0  0
    8.6664   -1.2798   -3.8935 C   0  0  0  0  0
    8.4231   -2.6214   -3.5829 C   0  0  0  0  0
    8.8380   -3.6416   -4.4431 C   0  0  0  0  0
    9.5101   -3.3316   -5.6209 C   0  0  0  0  0
    9.7705   -1.9998   -5.9356 C   0  0  0  0  0
    9.3510   -0.9792   -5.0765 C   0  0  0  0  0
    6.6156    0.3951    3.4299 C   0  0  0  0  0
    7.5154    1.3616    3.9014 C   0  0  0  0  0
    7.6233    1.6492    5.2684 C   0  0  0  0  0
    6.8059    1.0041    6.1903 C   0  0  0  0  0
    5.8674    0.0808    5.7458 C   0  0  0  0  0
    5.7675   -0.2104    4.3813 C   0  0  0  0  0
   -1.7172   -2.9291   -3.7298 H   0  0  0  0  0
   -0.8793   -0.6423   -4.2013 H   0  0  0  0  0
    1.3697    0.0400   -3.4431 H   0  0  0  0  0
    1.9670   -3.8833   -1.7475 H   0  0  0  0  0
   -0.2891   -4.5431   -2.5024 H   0  0  0  0  0
    3.5654   -0.6115   -2.6636 H   0  0  0  0  0
    3.9114   -2.2610   -2.2310 H   0  0  0  0  0
    2.7306   -1.8434    0.0539 H   0  0  0  0  0
    2.4817   -0.2003   -0.4408 H   0  0  0  0  0
    4.3413   -3.3493   -0.3073 H   0  0  0  0  0
    5.5490   -5.0522    0.9159 H   0  0  0  0  0
    7.2147   -4.4179    2.6427 H   0  0  0  0  0
    7.6320   -2.0538    3.1225 H   0  0  0  0  0
    6.2559    2.1480   -0.1006 H   0  0  0  0  0
    7.9302    1.6351   -1.4977 H   0  0  0  0  0
    8.4153    0.7297   -3.4455 H   0  0  0  0  0
    7.9032   -2.9170   -2.6777 H   0  0  0  0  0
    8.6292   -4.6771   -4.1874 H   0  0  0  0  0
    9.8282   -4.1258   -6.2897 H   0  0  0  0  0
   10.2974   -1.7542   -6.8540 H   0  0  0  0  0
    9.5633    0.0508   -5.3498 H   0  0  0  0  0
    8.1795    1.9039    3.2363 H   0  0  0  0  0
    8.3529    2.3810    5.6076 H   0  0  0  0  0
    6.8929    1.2299    7.2494 H   0  0  0  0  0
    5.2064   -0.4110    6.4555 H   0  0  0  0  0
    4.9971   -0.9132    4.0713 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 36  1  0  0  0
 35 61  1  0  0  0
 36 37  2  0  0  0
 36 62  1  0  0  0
 37 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL331929

>  <PubChem CID>
11799257

>  <Formula>
C30H26N4O3

>  <Molecular Weight>
490.563000

>  <IUPAC Name>
1-[2,4-dioxo-5-phenyl-1-(2-phenylethyl)-1,5-benzodiazepin-3-yl]-3-phenylurea

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCN2C3=CC=CC=C3N(C(=O)C(C2=O)NC(=O)NC4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCN2C3=CC=CC=C3N(C(=O)C(C2=O)NC(=O)NC4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C30H26N4O3/c35-28-27(32-30(37)31-23-14-6-2-7-15-23)29(36)34(24-16-8-3-9-17-24)26-19-11-10-18-25(26)33(28)21-20-22-12-4-1-5-13-22/h1-19,27H,20-21H2,(H2,31,32,37)

>  <InChI Key>
BPQLPWWCJLTEFV-UHFFFAOYSA-N

