
 CHEMBL70380

 52 55  0  0  0  0  0  0  0  0999 V2000
    8.9948    2.1241   -5.2622 C   0  0  0  0  0
    8.3402    1.8434   -3.9418 C   0  0  0  0  0
    7.5982    2.8500   -3.3027 C   0  0  0  0  0
    6.9640    2.6093   -2.0808 C   0  0  0  0  0
    7.0875    1.3464   -1.4913 C   0  0  0  0  0
    7.8029    0.3317   -2.1305 C   0  0  0  0  0
    8.4218    0.5772   -3.3548 C   0  0  0  0  0
    6.2153    3.5802   -1.3855 N   0  0  0  0  0
    5.7644    4.7886   -1.8697 C   0  0  0  0  0
    5.8650    5.1967   -3.0195 O   0  0  0  0  0
    5.1920    5.5452   -0.8741 N   0  0  0  0  0
    4.4963    6.7583   -1.2167 C   0  0  0  0  0
    3.0089    6.4631   -1.5683 C   0  0  0  0  0
    2.5105    5.3477   -1.3702 O   0  0  0  0  0
    2.2754    7.5274   -2.1222 N   0  0  0  0  0
    2.8300    8.8290   -2.3414 C   0  0  0  0  0
    2.4441    9.5609   -3.4788 C   0  0  0  0  0
    3.0239   10.7976   -3.7809 C   0  0  0  0  0
    4.0010   11.3328   -2.9508 C   0  0  0  0  0
    4.3736   10.6480   -1.7984 C   0  0  0  0  0
    3.7701    9.4199   -1.4726 C   0  0  0  0  0
    4.1322    8.8098   -0.1563 C   0  0  0  0  0
    4.4926    7.5762   -0.0107 N   0  0  0  0  0
    4.0895    9.6680    1.0743 C   0  0  0  0  0
    3.2056   10.7496    1.1869 C   0  0  0  0  0
    3.2103   11.5419    2.3372 C   0  0  0  0  0
    4.0809   11.2476    3.3857 C   0  0  0  0  0
    4.9423   10.1556    3.2922 C   0  0  0  0  0
    4.9453    9.3653    2.1415 C   0  0  0  0  0
    0.9533    7.2187   -2.6476 C   0  0  0  0  0
    9.5040    3.0934   -5.2389 H   0  0  0  0  0
    8.2444    2.1320   -6.0585 H   0  0  0  0  0
    9.7479    1.3661   -5.5018 H   0  0  0  0  0
    7.5440    3.8277   -3.7737 H   0  0  0  0  0
    6.6115    1.1285   -0.5395 H   0  0  0  0  0
    7.8730   -0.6524   -1.6753 H   0  0  0  0  0
    8.9705   -0.2231   -3.8457 H   0  0  0  0  0
    5.8675    3.3175   -0.4774 H   0  0  0  0  0
    4.8407    5.0912   -0.0498 H   0  0  0  0  0
    5.0112    7.2292   -2.0613 H   0  0  0  0  0
    1.7231    9.1618   -4.1881 H   0  0  0  0  0
    2.7271   11.3290   -4.6825 H   0  0  0  0  0
    4.4694   12.2827   -3.1973 H   0  0  0  0  0
    5.1346   11.0804   -1.1512 H   0  0  0  0  0
    2.5006   10.9867    0.3949 H   0  0  0  0  0
    2.5305   12.3866    2.4178 H   0  0  0  0  0
    4.0823   11.8643    4.2811 H   0  0  0  0  0
    5.6124    9.9170    4.1142 H   0  0  0  0  0
    5.6215    8.5152    2.0785 H   0  0  0  0  0
    0.2920    8.0863   -2.5541 H   0  0  0  0  0
    0.4931    6.3937   -2.0947 H   0  0  0  0  0
    1.0455    6.9193   -3.6963 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  8  1  0  0  0
  5  6  1  0  0  0
  5 35  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>
CHEMBL70380

>  <PubChem CID>
9887120

>  <Formula>
C24H22N4O2

>  <Molecular Weight>
398.466000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

>  <Isomeric SMILES>
CC1=CC(=CC=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/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m1/s1

>  <InChI Key>
KDFQABSFVYLGPM-JOCHJYFZSA-N

