
 CHEMBL12933

 60 64  0  0  0  0  0  0  0  0999 V2000
    4.5110   -1.9497    4.8531 C   0  0  0  0  0
    5.6236   -2.0699    5.9252 C   0  0  0  0  0
    6.8254   -1.3148    5.5054 N   0  0  0  0  0
    6.5041    0.0925    5.1966 C   0  0  0  0  0
    5.4193    0.1544    4.0979 C   0  0  0  0  0
    4.1746   -0.5488    4.4928 N   0  0  0  0  0
    3.1560   -0.5277    3.4325 C   0  0  0  0  0
    2.7030    0.8744    2.9950 C   0  0  0  0  0
    2.1858    1.7363    4.1500 C   0  0  0  0  0
    1.8262    3.1443    3.6654 C   0  0  0  0  0
    1.2341    4.0074    4.7776 C   0  0  0  0  0
    2.2193    4.2542    5.8489 N   0  0  0  0  0
    1.7661    4.5857    7.2020 C   0  0  0  0  0
    0.7264    3.9512    7.8803 C   0  0  0  0  0
    0.4274    4.3984    9.1761 C   0  0  0  0  0
    1.1354    5.4495    9.7801 C   0  0  0  0  0
    2.1813    6.0819    9.0917 C   0  0  0  0  0
    2.4731    5.6197    7.8239 C   0  0  0  0  0
    3.4709    6.1834    7.0503 C   0  0  0  0  0
    4.2470    7.2443    7.4994 C   0  0  0  0  0
    3.9656    7.7214    8.7894 C   0  0  0  0  0
    2.9498    7.1533    9.5811 C   0  0  0  0  0
    3.5014    5.3435    5.4988 S   0  0  0  0  0
    4.8156    4.7625    5.5997 O   0  0  0  0  0
    3.1284    6.4471    4.6512 O   0  0  0  0  0
    7.9277   -1.5450    6.3436 C   0  0  0  0  0
    8.6441   -2.7432    6.1961 C   0  0  0  0  0
    9.7647   -3.0246    6.9826 C   0  0  0  0  0
   10.1845   -2.1115    7.9445 C   0  0  0  0  0
    9.4833   -0.9215    8.1162 C   0  0  0  0  0
    8.3672   -0.6414    7.3203 C   0  0  0  0  0
    4.8327   -2.4977    3.9570 H   0  0  0  0  0
    3.6141   -2.4502    5.2380 H   0  0  0  0  0
    5.8546   -3.1341    6.0578 H   0  0  0  0  0
    5.2527   -1.6849    6.8845 H   0  0  0  0  0
    6.1352    0.6174    6.0872 H   0  0  0  0  0
    7.3981    0.6131    4.8324 H   0  0  0  0  0
    5.2139    1.2139    3.9127 H   0  0  0  0  0
    5.8182   -0.2757    3.1696 H   0  0  0  0  0
    2.2675   -1.0633    3.7915 H   0  0  0  0  0
    3.5126   -1.0675    2.5455 H   0  0  0  0  0
    1.9040    0.7592    2.2514 H   0  0  0  0  0
    3.5215    1.3900    2.4792 H   0  0  0  0  0
    2.9447    1.8087    4.9366 H   0  0  0  0  0
    1.3041    1.2591    4.5944 H   0  0  0  0  0
    1.0895    3.0696    2.8562 H   0  0  0  0  0
    2.7150    3.6254    3.2402 H   0  0  0  0  0
    0.3470    3.5059    5.1764 H   0  0  0  0  0
    0.8885    4.9645    4.3687 H   0  0  0  0  0
    0.1848    3.1249    7.4347 H   0  0  0  0  0
   -0.3746    3.9125    9.7295 H   0  0  0  0  0
    0.8656    5.7670   10.7845 H   0  0  0  0  0
    5.0203    7.6739    6.8729 H   0  0  0  0  0
    4.5446    8.5547    9.1845 H   0  0  0  0  0
    2.7606    7.5573   10.5732 H   0  0  0  0  0
    8.3394   -3.4562    5.4339 H   0  0  0  0  0
   10.3108   -3.9519    6.8344 H   0  0  0  0  0
   11.0566   -2.3240    8.5563 H   0  0  0  0  0
    9.8023   -0.2050    8.8683 H   0  0  0  0  0
    7.8418    0.2928    7.4923 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL12933

>  <PubChem CID>
11259115

>  <Formula>
C25H29N3O2S

>  <Molecular Weight>
435.586000

>  <IUPAC Name>


>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCCCN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CCCCCN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H29N3O2S/c29-31(30)24-14-8-10-21-9-7-13-23(25(21)24)28(31)16-6-2-5-15-26-17-19-27(20-18-26)22-11-3-1-4-12-22/h1,3-4,7-14H,2,5-6,15-20H2

>  <InChI Key>
ABULGJVJGNYVCV-UHFFFAOYSA-N

