
 CHEMBL3125993

 78 82  0  0  0  0  0  0  0  0999 V2000
    5.1930    4.9575   -2.6916 C   0  0  0  0  0
    4.6647    3.5268   -2.6831 C   0  0  0  0  0
    4.4888    3.0158   -1.2405 C   0  0  0  0  0
    3.9648    1.6280   -1.0387 N   0  0  0  0  0
    4.7636    0.6973   -1.8783 C   0  0  0  0  0
    4.3214   -0.7617   -1.9686 C   0  0  0  0  0
    5.0119   -1.5326   -3.1021 C   0  0  0  0  0
    4.5609   -3.0010   -3.0429 C   0  0  0  0  0
    5.3296   -3.9264   -3.8905 N   0  0  0  0  0
    6.7467   -4.0555   -3.4672 C   0  0  0  0  0
    6.9676   -4.6863   -2.0703 C   0  0  0  0  0
    6.2674   -5.9778   -1.9643 N   0  0  0  0  0
    4.8762   -5.9976   -2.4432 C   0  0  0  0  0
    4.7344   -5.2913   -3.8155 C   0  0  0  0  0
    6.9905   -7.1295   -1.7196 C   0  0  0  0  0
    8.0200   -7.1438   -0.7694 C   0  0  0  0  0
    8.7794   -8.2942   -0.5107 C   0  0  0  0  0
    8.5340   -9.4970   -1.1858 C   0  0  0  0  0
    7.4929   -9.4905   -2.1249 C   0  0  0  0  0
    6.7435   -8.3326   -2.3858 C   0  0  0  0  0
    9.3384  -10.7122   -0.9263 C   0  0  0  0  0
    9.7921  -11.0299    0.3681 C   0  0  0  0  0
   10.5616  -12.1714    0.5944 C   0  0  0  0  0
   10.8861  -13.0315   -0.4443 C   0  0  0  0  0
   10.4446  -12.7441   -1.7312 C   0  0  0  0  0
    9.6855  -11.5937   -1.9686 C   0  0  0  0  0
   11.0223  -12.4815    1.8407 O   0  0  0  0  0
    3.9329    1.3113    0.4395 C   0  0  0  0  0
    3.2240   -0.0202    0.8575 C   0  0  0  0  0
    1.7476   -0.0765    0.4325 C   0  0  0  0  0
    1.0567    1.1827    0.8168 C   0  0  0  0  0
    1.7379    2.3194    1.1984 C   0  0  0  0  0
    3.2259    2.4147    1.3326 C   0  0  0  0  0
    0.6365    3.5626    1.5543 S   0  0  0  0  0
   -0.6641    2.4889    1.1919 C   0  0  0  0  0
   -0.3157    1.2826    0.8139 N   0  0  0  0  0
   -1.9469    2.8805    1.2809 N   0  0  0  0  0
    5.2626    5.3304   -3.7182 H   0  0  0  0  0
    6.1944    5.0013   -2.2496 H   0  0  0  0  0
    4.5393    5.6289   -2.1266 H   0  0  0  0  0
    5.3827    2.9214   -3.2440 H   0  0  0  0  0
    3.7041    3.4888   -3.2093 H   0  0  0  0  0
    3.7842    3.7208   -0.7910 H   0  0  0  0  0
    5.4491    3.1185   -0.7173 H   0  0  0  0  0
    5.8199    0.7387   -1.5832 H   0  0  0  0  0
    4.7041    1.0443   -2.9142 H   0  0  0  0  0
    3.2375   -0.8277   -2.1020 H   0  0  0  0  0
    4.6083   -1.2789   -1.0551 H   0  0  0  0  0
    6.0931   -1.4343   -2.9693 H   0  0  0  0  0
    4.7586   -1.1005   -4.0772 H   0  0  0  0  0
    3.5110   -3.0255   -3.3652 H   0  0  0  0  0
    4.5626   -3.3297   -1.9981 H   0  0  0  0  0
    7.2593   -3.0900   -3.5194 H   0  0  0  0  0
    7.2587   -4.6813   -4.2114 H   0  0  0  0  0
    8.0495   -4.7821   -1.9225 H   0  0  0  0  0
    6.6016   -4.0163   -1.2837 H   0  0  0  0  0
    4.4603   -7.0084   -2.5089 H   0  0  0  0  0
    4.2554   -5.4857   -1.6979 H   0  0  0  0  0
    5.2174   -5.9133   -4.5807 H   0  0  0  0  0
    3.6747   -5.2489   -4.0961 H   0  0  0  0  0
    8.2354   -6.2507   -0.1879 H   0  0  0  0  0
    9.5761   -8.2234    0.2258 H   0  0  0  0  0
    7.2405  -10.3939   -2.6757 H   0  0  0  0  0
    5.9799   -8.3933   -3.1554 H   0  0  0  0  0
    9.5314  -10.3863    1.2032 H   0  0  0  0  0
   11.4816  -13.9190   -0.2524 H   0  0  0  0  0
   10.6946  -13.4092   -2.5533 H   0  0  0  0  0
    9.3769  -11.3854   -2.9912 H   0  0  0  0  0
   10.7441  -11.7842    2.4566 H   0  0  0  0  0
    4.9754    1.2528    0.7823 H   0  0  0  0  0
    3.2642   -0.0888    1.9558 H   0  0  0  0  0
    3.7482   -0.9160    0.5414 H   0  0  0  0  0
    1.2623   -0.9327    0.9145 H   0  0  0  0  0
    1.6578   -0.2156   -0.6487 H   0  0  0  0  0
    3.5960    3.4259    1.1523 H   0  0  0  0  0
    3.4788    2.2093    2.3828 H   0  0  0  0  0
   -2.6055    2.2832    0.7948 H   0  0  0  0  0
   -2.1417    3.8686    1.2016 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
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 28  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 59  1  0  0  0
 14 60  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 17 18  2  0  0  0
 17 62  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 63  1  0  0  0
 20 64  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 66  1  0  0  0
 25 26  2  0  0  0
 25 67  1  0  0  0
 26 68  1  0  0  0
 27 69  1  0  0  0
 28 29  1  0  0  0
 28 33  1  0  0  0
 28 70  1  0  0  0
 29 30  1  0  0  0
 29 71  1  0  0  0
 29 72  1  0  0  0
 30 31  1  0  0  0
 30 73  1  0  0  0
 30 74  1  0  0  0
 31 36  1  0  0  0
 31 32  2  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 33 75  1  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 35 37  1  0  0  0
 37 77  1  0  0  0
 37 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3125993

>  <PubChem CID>
76314584

>  <Formula>
C30H41N5OS

>  <Molecular Weight>
519.752000

>  <IUPAC Name>
3-[4-[4-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]piperazin-1-yl]phenyl]phenol

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN(CCCCN1CCN(CC1)C2=CC=C(C=C2)C3=CC(=CC=C3)O)C4CCC5=C(C4)SC(=N5)N

>  <Isomeric SMILES>
CCCN(CCCCN1CCN(CC1)C2=CC=C(C=C2)C3=CC(=CC=C3)O)C4CCC5=C(C4)SC(=N5)N

>  <InChI Std. ID>
InChI=1S/C30H41N5OS/c1-2-14-34(26-12-13-28-29(22-26)37-30(31)32-28)16-4-3-15-33-17-19-35(20-18-33)25-10-8-23(9-11-25)24-6-5-7-27(36)21-24/h5-11,21,26,36H,2-4,12-20,22H2,1H3,(H2,31,32)

>  <InChI Key>
DEEUBMPGKJRJJU-UHFFFAOYSA-N

