
 CHEMBL33554

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.1049   -0.6165    4.8970 C   0  0  0  0  0
    4.3146   -0.7562    4.0215 C   0  0  0  0  0
    5.0150    0.3684    3.5778 C   0  0  0  0  0
    6.1622    0.2239    2.7894 C   0  0  0  0  0
    6.6276   -1.0478    2.4303 C   0  0  0  0  0
    5.9371   -2.1688    2.8864 C   0  0  0  0  0
    4.7914   -2.0258    3.6787 C   0  0  0  0  0
    7.8002   -1.1126    1.6519 N   0  0  0  0  0
    8.3304   -2.2204    1.0243 C   0  0  0  0  0
    7.7967   -3.3174    0.9147 O   0  0  0  0  0
    9.5493   -1.9247    0.4646 N   0  0  0  0  0
   10.3268   -2.9367   -0.2080 C   0  0  0  0  0
   11.4630   -2.2516   -1.0120 C   0  0  0  0  0
   11.6696   -1.0348   -0.9199 O   0  0  0  0  0
   12.2159   -3.0701   -1.8687 N   0  0  0  0  0
   11.9705   -4.4700   -2.0427 C   0  0  0  0  0
   12.1406   -5.0381   -3.3200 C   0  0  0  0  0
   11.8571   -6.3850   -3.5650 C   0  0  0  0  0
   11.3951   -7.1967   -2.5374 C   0  0  0  0  0
   11.2441   -6.6679   -1.2584 C   0  0  0  0  0
   11.5562   -5.3208   -0.9958 C   0  0  0  0  0
   11.5025   -4.8655    0.4262 C   0  0  0  0  0
   10.9594   -3.7582    0.8127 N   0  0  0  0  0
   12.0984   -5.7341    1.4921 C   0  0  0  0  0
   11.4986   -5.7492    2.7584 C   0  0  0  0  0
   12.0121   -6.5590    3.7689 C   0  0  0  0  0
   13.1306   -7.3560    3.5243 C   0  0  0  0  0
   13.7439   -7.3322    2.2722 C   0  0  0  0  0
   13.2350   -6.5176    1.2562 C   0  0  0  0  0
   13.1823   -2.4061   -2.7318 C   0  0  0  0  0
    2.6859    0.3930    4.8371 H   0  0  0  0  0
    3.3715   -0.8209    5.9382 H   0  0  0  0  0
    2.3221   -1.3146    4.5838 H   0  0  0  0  0
    4.6746    1.3676    3.8400 H   0  0  0  0  0
    6.6813    1.1197    2.4577 H   0  0  0  0  0
    6.2757   -3.1742    2.6542 H   0  0  0  0  0
    4.2785   -2.9187    4.0278 H   0  0  0  0  0
    8.2367   -0.2383    1.4080 H   0  0  0  0  0
   10.0966   -1.1839    0.8715 H   0  0  0  0  0
    9.6544   -3.4918   -0.8705 H   0  0  0  0  0
   12.4525   -4.4339   -4.1681 H   0  0  0  0  0
   11.9780   -6.7917   -4.5671 H   0  0  0  0  0
   11.1580   -8.2407   -2.7285 H   0  0  0  0  0
   10.8863   -7.3190   -0.4617 H   0  0  0  0  0
   10.6228   -5.1327    2.9564 H   0  0  0  0  0
   11.5383   -6.5692    4.7488 H   0  0  0  0  0
   13.5290   -7.9884    4.3137 H   0  0  0  0  0
   14.6224   -7.9463    2.0871 H   0  0  0  0  0
   13.7404   -6.5003    0.2955 H   0  0  0  0  0
   14.0287   -3.0693   -2.9423 H   0  0  0  0  0
   13.5826   -1.5078   -2.2517 H   0  0  0  0  0
   12.6877   -2.1077   -3.6618 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL33554

>  <PubChem CID>
10475990

>  <Formula>
C24H22N4O2

>  <Molecular Weight>
398.466000

>  <IUPAC Name>
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C24H22N4O2/c1-16-12-14-18(15-13-16)25-24(30)27-22-23(29)28(2)20-11-7-6-10-19(20)21(26-22)17-8-4-3-5-9-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1

>  <InChI Key>
HWTHDEITPOXGRT-QFIPXVFZSA-N

