
 CHEMBL262904

 72 75  0  0  0  0  0  0  0  0999 V2000
   17.3145    5.0326   -3.7170 C   0  0  0  0  0
   17.2468    4.3963   -2.3330 C   0  0  0  0  0
   17.7761    5.3491   -1.2654 C   0  0  0  0  0
   15.8703    4.0330   -2.0345 N   0  0  0  0  0
   15.5053    2.7800   -1.5850 C   0  0  0  0  0
   16.3150    1.8728   -1.4368 O   0  0  0  0  0
   14.1510    2.7331   -1.3386 N   0  0  0  0  0
   13.3904    1.6376   -0.8883 C   0  0  0  0  0
   13.9028    0.3546   -0.7097 C   0  0  0  0  0
   13.0914   -0.6592   -0.2017 C   0  0  0  0  0
   11.7594   -0.3992    0.1174 C   0  0  0  0  0
   11.1974    0.8592   -0.1275 C   0  0  0  0  0
   12.0365    1.8770   -0.6092 C   0  0  0  0  0
    9.7359    1.1687    0.1509 C   0  0  0  0  0
    8.8167    0.0762   -0.1987 N   0  0  0  0  0
    8.3797   -0.7963    0.8403 C   0  0  0  0  0
    7.9486   -0.2623    2.0640 C   0  0  0  0  0
    7.5555   -1.0959    3.1112 C   0  0  0  0  0
    7.5967   -2.4756    2.9519 C   0  0  0  0  0
    8.0075   -3.0227    1.7377 C   0  0  0  0  0
    8.3912   -2.1949    0.6701 C   0  0  0  0  0
    8.8668   -2.8253   -0.6114 C   0  0  0  0  0
    7.9061   -2.5909   -1.7694 C   0  0  0  0  0
    7.4693   -1.1350   -1.9774 C   0  0  0  0  0
    8.5546   -0.1154   -1.5609 C   0  0  0  0  0
    9.1564    0.5175   -2.4359 O   0  0  0  0  0
    6.1725   -0.8878   -1.3133 N   0  0  0  0  0
    5.5122    0.3233   -1.3487 C   0  0  0  0  0
    5.4193    1.1841   -2.2878 N   0  0  0  0  0
    5.9611    1.0386   -3.6139 C   0  0  0  0  0
    4.8852    0.4919   -0.1299 N   0  0  0  0  0
    4.2391    1.6455    0.3717 C   0  0  0  0  0
    4.4068    2.9276   -0.1667 C   0  0  0  0  0
    3.8005    4.0475    0.4101 C   0  0  0  0  0
    3.0413    3.9031    1.5597 C   0  0  0  0  0
    2.8750    2.6528    2.1401 C   0  0  0  0  0
    3.4777    1.5340    1.5499 C   0  0  0  0  0
    2.4841    5.0240    2.0980 O   0  0  0  0  0
   16.9323    4.3422   -4.4768 H   0  0  0  0  0
   18.3445    5.2928   -3.9797 H   0  0  0  0  0
   16.7070    5.9434   -3.7656 H   0  0  0  0  0
   17.8689    3.4944   -2.3328 H   0  0  0  0  0
   17.1775    6.2659   -1.2186 H   0  0  0  0  0
   18.8143    5.6301   -1.4710 H   0  0  0  0  0
   17.7402    4.8826   -0.2748 H   0  0  0  0  0
   15.1611    4.7383   -2.1535 H   0  0  0  0  0
   13.6564    3.6044   -1.4261 H   0  0  0  0  0
   14.9328    0.1128   -0.9513 H   0  0  0  0  0
   13.5025   -1.6537   -0.0521 H   0  0  0  0  0
   11.1676   -1.2008    0.5460 H   0  0  0  0  0
   11.6179    2.8679   -0.7712 H   0  0  0  0  0
    9.4302    2.0443   -0.4369 H   0  0  0  0  0
    9.6510    1.4566    1.2031 H   0  0  0  0  0
    7.8692    0.8129    2.2094 H   0  0  0  0  0
    7.2219   -0.6642    4.0519 H   0  0  0  0  0
    7.3138   -3.1274    3.7748 H   0  0  0  0  0
    8.0455   -4.1060    1.6364 H   0  0  0  0  0
    9.8636   -2.4472   -0.8638 H   0  0  0  0  0
    9.0024   -3.9060   -0.4790 H   0  0  0  0  0
    8.4128   -2.9362   -2.6809 H   0  0  0  0  0
    7.0243   -3.2345   -1.6532 H   0  0  0  0  0
    7.3187   -1.0292   -3.0549 H   0  0  0  0  0
    6.2094   -1.2442   -0.3656 H   0  0  0  0  0
    5.5011    1.7915   -4.2633 H   0  0  0  0  0
    5.7329    0.0648   -4.0546 H   0  0  0  0  0
    7.0353    1.2323   -3.6342 H   0  0  0  0  0
    4.5039   -0.3591    0.2575 H   0  0  0  0  0
    5.0140    3.0897   -1.0519 H   0  0  0  0  0
    3.9337    5.0264   -0.0415 H   0  0  0  0  0
    2.2907    2.5274    3.0455 H   0  0  0  0  0
    3.3453    0.5659    2.0266 H   0  0  0  0  0
    1.9890    4.7744    2.8943 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  2  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 20 21  2  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
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 23 61  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 62  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 28 31  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL262904

>  <PubChem CID>
9806521

>  <Formula>
C29H34N6O3

>  <Molecular Weight>
514.630000

>  <IUPAC Name>
1-[3-[[3-[[N-(4-hydroxyphenyl)-N'-methylcarbamimidoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NC(=O)NC1=CC=CC(=C1)CN2C3=CC=CC=C3CCC(C2=O)NC(=NC)NC4=CC=C(C=C4)O

>  <Isomeric SMILES>
CC(C)NC(=O)NC1=CC=CC(=C1)CN2C3=CC=CC=C3CCC(C2=O)NC(=NC)NC4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C29H34N6O3/c1-19(2)31-29(38)33-23-9-6-7-20(17-23)18-35-26-10-5-4-8-21(26)11-16-25(27(35)37)34-28(30-3)32-22-12-14-24(36)15-13-22/h4-10,12-15,17,19,25,36H,11,16,18H2,1-3H3,(H2,30,32,34)(H2,31,33,38)

>  <InChI Key>
BEAHHIZXBVFZJP-UHFFFAOYSA-N

