
 CHEMBL196115

 70 74  0  0  0  0  0  0  0  0999 V2000
    8.3275    4.1652    3.2952 C   0  0  0  0  0
    8.6630    2.8167    3.5943 O   0  0  0  0  0
    7.5101    2.0612    3.9815 C   0  0  0  0  0
    7.9424    0.6344    4.3561 C   0  0  0  0  0
    8.7678    0.6286    5.6401 C   0  0  0  0  0
    8.7109   -0.8208    6.0717 C   0  0  0  0  0
    7.3596   -1.3161    5.5748 C   0  0  0  0  0
    6.8198   -0.2696    4.6869 N   0  0  0  0  0
    6.1802   -0.8280    3.4899 C   0  0  0  0  0
    4.9051   -1.6102    3.8247 C   0  0  0  0  0
    4.2753   -2.1629    2.5495 C   0  0  0  0  0
    3.0581   -2.9088    2.8121 N   0  0  0  0  0
    1.7818   -2.4042    2.8836 C   0  0  0  0  0
    0.9575   -3.5120    3.0537 C   0  0  0  0  0
   -0.4380   -3.3328    3.1352 C   0  0  0  0  0
   -0.9703   -2.0351    3.0732 C   0  0  0  0  0
   -0.1117   -0.9459    2.8915 C   0  0  0  0  0
    1.2766   -1.1037    2.8001 C   0  0  0  0  0
   -2.3788   -1.9041    3.1294 N   0  0  0  0  0
   -3.1309   -0.7690    3.2266 C   0  0  0  0  0
   -4.1890   -0.6785    2.6019 O   0  0  0  0  0
   -2.7086    0.2636    4.0102 N   0  0  0  0  0
   -2.0249    0.1824    5.2381 C   0  0  0  0  0
   -2.0611   -0.9687    6.0308 C   0  0  0  0  0
   -1.3010   -1.0436    7.1950 C   0  0  0  0  0
   -0.4617    0.0163    7.5395 C   0  0  0  0  0
   -0.4959    1.2041    6.8094 C   0  0  0  0  0
   -1.2956    1.2949    5.6669 C   0  0  0  0  0
    0.4093   -0.0532    8.6020 O   0  0  0  0  0
    1.1897   -1.1877    8.7105 C   0  0  0  0  0
    1.5114   -1.5944   10.0059 C   0  0  0  0  0
    2.2830   -2.7404   10.2067 C   0  0  0  0  0
    2.7396   -3.4764    9.1125 C   0  0  0  0  0
    2.4455   -3.0560    7.8159 C   0  0  0  0  0
    1.6865   -1.9026    7.6131 C   0  0  0  0  0
    1.8453   -4.6094    3.0955 C   0  0  0  0  0
    3.1236   -4.2481    2.9595 N   0  0  0  0  0
    9.2296    4.6755    2.9474 H   0  0  0  0  0
    7.9622    4.6737    4.1924 H   0  0  0  0  0
    7.5738    4.2098    2.5029 H   0  0  0  0  0
    6.8110    2.0416    3.1385 H   0  0  0  0  0
    7.0163    2.5515    4.8298 H   0  0  0  0  0
    8.5609    0.2111    3.5516 H   0  0  0  0  0
    8.3145    1.2642    6.4111 H   0  0  0  0  0
    9.7967    0.9664    5.4810 H   0  0  0  0  0
    9.5147   -1.3832    5.5812 H   0  0  0  0  0
    8.8281   -0.9333    7.1535 H   0  0  0  0  0
    7.4918   -2.2843    5.0772 H   0  0  0  0  0
    6.6714   -1.4619    6.4146 H   0  0  0  0  0
    6.8816   -1.4681    2.9386 H   0  0  0  0  0
    5.8995   -0.0128    2.8125 H   0  0  0  0  0
    4.1927   -0.9543    4.3411 H   0  0  0  0  0
    5.1222   -2.4398    4.5081 H   0  0  0  0  0
    4.9688   -2.8373    2.0326 H   0  0  0  0  0
    4.0256   -1.3571    1.8499 H   0  0  0  0  0
   -1.0823   -4.1962    3.2657 H   0  0  0  0  0
   -0.5033    0.0610    2.7806 H   0  0  0  0  0
    1.9219   -0.2431    2.6579 H   0  0  0  0  0
   -2.9071   -2.6997    2.7947 H   0  0  0  0  0
   -3.1078    1.1606    3.7669 H   0  0  0  0  0
   -2.6825   -1.8177    5.7620 H   0  0  0  0  0
   -1.3342   -1.9451    7.8004 H   0  0  0  0  0
    0.1305    2.0411    7.1054 H   0  0  0  0  0
   -1.2772    2.2086    5.0796 H   0  0  0  0  0
    1.1526   -1.0250   10.8588 H   0  0  0  0  0
    2.5250   -3.0611   11.2164 H   0  0  0  0  0
    3.3306   -4.3749    9.2698 H   0  0  0  0  0
    2.8052   -3.6240    6.9611 H   0  0  0  0  0
    1.4803   -1.5837    6.5946 H   0  0  0  0  0
    1.6094   -5.6583    3.2177 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 36  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 57  1  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  2  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
 36 37  2  0  0  0
 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL196115

>  <PubChem CID>
44402505

>  <Formula>
C29H33N5O3

>  <Molecular Weight>
499.615000

>  <IUPAC Name>
1-[1-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]indazol-5-yl]-3-(4-phenoxyphenyl)urea

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COCC1CCCN1CCCN2C3=C(C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)C=N2

>  <Isomeric SMILES>
COC[C@@H]1CCCN1CCCN2C3=C(C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)C=N2

>  <InChI Std. ID>
InChI=1S/C29H33N5O3/c1-36-21-25-7-5-16-33(25)17-6-18-34-28-15-12-24(19-22(28)20-30-34)32-29(35)31-23-10-13-27(14-11-23)37-26-8-3-2-4-9-26/h2-4,8-15,19-20,25H,5-7,16-18,21H2,1H3,(H2,31,32,35)/t25-/m0/s1

>  <InChI Key>
NQPPFMMJLSFGCB-VWLOTQADSA-N

