
 CHEMBL167860

 74 77  0  0  0  0  0  0  0  0999 V2000
    1.6111   12.8246   -4.9739 C   0  0  0  0  0
    1.0715   11.4624   -4.6503 C   0  0  0  0  0
    1.8966   10.3310   -4.6863 C   0  0  0  0  0
    1.3618    9.0709   -4.3983 C   0  0  0  0  0
    0.0039    8.9224   -4.0977 C   0  0  0  0  0
   -0.8165   10.0469   -4.0585 C   0  0  0  0  0
   -0.2857   11.3094   -4.3331 C   0  0  0  0  0
    2.3924    7.6320   -4.5044 S   0  0  0  0  0
    1.5556    6.4682   -4.6999 O   0  0  0  0  0
    3.4915    7.9305   -5.3990 O   0  0  0  0  0
    3.0628    7.5448   -2.9723 N   0  0  0  0  0
    2.2733    6.9589   -1.8739 C   0  0  0  0  0
    3.0867    6.9646   -0.5585 C   0  0  0  0  0
    3.1855    8.2363    0.1910 N   0  0  0  0  0
    3.5082    9.4033   -0.6348 C   0  0  0  0  0
    3.5235   10.6868    0.2004 C   0  0  0  0  0
    4.4797   10.6212    1.4013 C   0  0  0  0  0
    4.2022    9.3296    2.1854 C   0  0  0  0  0
    4.1540    8.0878    1.2919 C   0  0  0  0  0
    5.9485   10.7802    0.9506 C   0  0  0  0  0
    6.8411   11.0167    2.0881 N   0  0  0  0  0
    8.2239   11.2821    1.6408 C   0  0  0  0  0
    9.2472   11.3966    2.8208 C   0  0  0  0  0
    8.8839   12.5113    3.8236 C   0  0  0  0  0
    9.1755   13.8952    3.2604 C   0  0  0  0  0
   10.6657   14.0508    2.9765 C   0  0  0  0  0
   11.2845   12.8578    2.2891 C   0  0  0  0  0
   10.6552   11.5975    2.2570 C   0  0  0  0  0
   11.3253   10.5134    1.6465 C   0  0  0  0  0
   12.5896   10.6715    1.0779 C   0  0  0  0  0
   13.2003   11.9225    1.1206 C   0  0  0  0  0
   12.5596   13.0047    1.7236 C   0  0  0  0  0
   13.3235    9.6982    0.4588 O   0  0  0  0  0
   12.7234    8.4146    0.3410 C   0  0  0  0  0
    9.2127   10.1545    3.5524 O   0  0  0  0  0
    2.6940   12.8010   -5.1325 H   0  0  0  0  0
    1.4088   13.5169   -4.1506 H   0  0  0  0  0
    1.1430   13.2056   -5.8874 H   0  0  0  0  0
    2.9487   10.4283   -4.9459 H   0  0  0  0  0
   -0.4184    7.9399   -3.9003 H   0  0  0  0  0
   -1.8734    9.9417   -3.8249 H   0  0  0  0  0
   -0.9418   12.1776   -4.3086 H   0  0  0  0  0
    4.0635    7.3603   -3.0010 H   0  0  0  0  0
    2.0462    5.9152   -2.1217 H   0  0  0  0  0
    1.3271    7.4936   -1.7417 H   0  0  0  0  0
    4.0899    6.5727   -0.7727 H   0  0  0  0  0
    2.6013    6.2419    0.1113 H   0  0  0  0  0
    2.7381    9.5501   -1.3991 H   0  0  0  0  0
    4.4689    9.2710   -1.1469 H   0  0  0  0  0
    3.7744   11.5384   -0.4434 H   0  0  0  0  0
    2.5069   10.8743    0.5723 H   0  0  0  0  0
    4.2434   11.4724    2.0546 H   0  0  0  0  0
    4.9430    9.1809    2.9782 H   0  0  0  0  0
    3.2324    9.4303    2.6911 H   0  0  0  0  0
    5.1561    7.8733    0.8987 H   0  0  0  0  0
    3.8682    7.2340    1.9190 H   0  0  0  0  0
    6.0111   11.6427    0.2753 H   0  0  0  0  0
    6.2791    9.9001    0.3882 H   0  0  0  0  0
    6.8730   10.2017    2.7046 H   0  0  0  0  0
    8.2454   12.1955    1.0345 H   0  0  0  0  0
    8.5307   10.4514    0.9918 H   0  0  0  0  0
    7.8322   12.4395    4.1241 H   0  0  0  0  0
    9.4546   12.3749    4.7535 H   0  0  0  0  0
    8.8602   14.6658    3.9734 H   0  0  0  0  0
    8.5987   14.0619    2.3437 H   0  0  0  0  0
   11.1974   14.2026    3.9247 H   0  0  0  0  0
   10.8164   14.9513    2.3688 H   0  0  0  0  0
   10.8265    9.5482    1.6282 H   0  0  0  0  0
   14.1861   12.0563    0.6817 H   0  0  0  0  0
   13.0653   13.9679    1.7498 H   0  0  0  0  0
   13.4121    7.7742   -0.2184 H   0  0  0  0  0
   11.7857    8.4645   -0.2223 H   0  0  0  0  0
   12.5707    7.9612    1.3259 H   0  0  0  0  0
    9.9910   10.1606    4.1371 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL167860

>  <PubChem CID>
44379089

>  <Formula>
C27H39N3O4S

>  <Molecular Weight>
501.686000

>  <IUPAC Name>
N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC=C1)S(=O)(=O)NCCN2CCC(CC2)CNCC3(CCCC4=C3C=C(C=C4)OC)O

>  <Isomeric SMILES>
CC1=CC(=CC=C1)S(=O)(=O)NCCN2CCC(CC2)CNCC3(CCCC4=C3C=C(C=C4)OC)O

>  <InChI Std. ID>
InChI=1S/C27H39N3O4S/c1-21-5-3-7-25(17-21)35(32,33)29-13-16-30-14-10-22(11-15-30)19-28-20-27(31)12-4-6-23-8-9-24(34-2)18-26(23)27/h3,5,7-9,17-18,22,28-29,31H,4,6,10-16,19-20H2,1-2H3

>  <InChI Key>
BVNIEVHIBYBKAV-UHFFFAOYSA-N

