
 CHEMBL3590089

 68 72  0  0  0  0  0  0  0  0999 V2000
    2.7064   -4.0540   -3.9812 C   0  0  0  0  0
    3.0739   -3.7287   -2.6462 O   0  0  0  0  0
    2.2879   -4.2638   -1.6542 C   0  0  0  0  0
    0.8932   -4.3449   -1.7975 C   0  0  0  0  0
    0.0882   -4.7469   -0.7314 C   0  0  0  0  0
    0.6661   -5.0568    0.4924 C   0  0  0  0  0
    2.0520   -4.9873    0.6400 C   0  0  0  0  0
    2.8963   -4.6055   -0.4222 C   0  0  0  0  0
    4.2818   -4.6025   -0.1501 N   0  0  0  0  0
    4.7026   -3.3915    0.5872 C   0  0  0  0  0
    6.2040   -3.4647    0.9779 C   0  0  0  0  0
    7.1382   -3.7948   -0.1314 N   0  0  0  0  0
    6.6504   -5.0583   -0.7408 C   0  0  0  0  0
    5.1899   -5.0001   -1.2428 C   0  0  0  0  0
    7.2102   -2.6695   -1.0811 C   0  0  0  0  0
    8.1320   -2.8811   -2.2886 C   0  0  0  0  0
    9.5832   -3.1549   -1.9001 C   0  0  0  0  0
   10.4488   -3.3463   -3.1451 C   0  0  0  0  0
   11.8304   -3.5823   -2.7903 N   0  0  0  0  0
   12.3685   -4.8163   -2.5301 C   0  0  0  0  0
   11.7744   -5.8854   -2.5989 O   0  0  0  0  0
   13.8431   -4.6239   -2.1106 C   0  0  0  0  0
   13.9718   -5.0432   -0.6371 C   0  0  0  0  0
   15.4291   -5.0270   -0.1929 C   0  0  0  0  0
   16.2417   -6.0265   -1.0092 C   0  0  0  0  0
   15.9987   -5.9270   -2.4964 C   0  0  0  0  0
   16.9229   -6.5331   -3.3632 C   0  0  0  0  0
   16.7333   -6.5021   -4.7429 C   0  0  0  0  0
   15.6163   -5.8681   -5.2739 C   0  0  0  0  0
   14.6848   -5.2698   -4.4249 C   0  0  0  0  0
   14.8490   -5.3027   -3.0262 C   0  0  0  0  0
   13.9432   -3.1834   -2.2409 N   0  0  0  0  0
   12.7583   -2.6028   -2.6116 C   0  0  0  0  0
   12.6064   -1.4012   -2.7539 O   0  0  0  0  0
    3.5100   -3.7040   -4.6380 H   0  0  0  0  0
    1.7935   -3.5347   -4.2869 H   0  0  0  0  0
    2.6106   -5.1368   -4.1147 H   0  0  0  0  0
    0.4023   -4.0608   -2.7216 H   0  0  0  0  0
   -0.9905   -4.7959   -0.8528 H   0  0  0  0  0
    0.0454   -5.3531    1.3328 H   0  0  0  0  0
    2.4926   -5.2503    1.5990 H   0  0  0  0  0
    4.1250   -3.2881    1.5141 H   0  0  0  0  0
    4.5147   -2.4956   -0.0168 H   0  0  0  0  0
    6.5055   -2.5231    1.4524 H   0  0  0  0  0
    6.3232   -4.2337    1.7535 H   0  0  0  0  0
    7.3108   -5.3739   -1.5557 H   0  0  0  0  0
    6.7330   -5.8529    0.0135 H   0  0  0  0  0
    5.1636   -4.3030   -2.0826 H   0  0  0  0  0
    4.9064   -5.9921   -1.6149 H   0  0  0  0  0
    7.5772   -1.7880   -0.5389 H   0  0  0  0  0
    6.2208   -2.3978   -1.4660 H   0  0  0  0  0
    8.0950   -1.9729   -2.9044 H   0  0  0  0  0
    7.7516   -3.6892   -2.9240 H   0  0  0  0  0
    9.6500   -4.0491   -1.2694 H   0  0  0  0  0
    9.9694   -2.3187   -1.3038 H   0  0  0  0  0
   10.3981   -2.4540   -3.7792 H   0  0  0  0  0
   10.0854   -4.2022   -3.7251 H   0  0  0  0  0
   13.3821   -4.3812    0.0101 H   0  0  0  0  0
   13.5683   -6.0549   -0.4937 H   0  0  0  0  0
   15.8453   -4.0189   -0.3103 H   0  0  0  0  0
   15.5003   -5.2784    0.8714 H   0  0  0  0  0
   17.3056   -5.8691   -0.7946 H   0  0  0  0  0
   15.9877   -7.0457   -0.6920 H   0  0  0  0  0
   17.8000   -7.0375   -2.9623 H   0  0  0  0  0
   17.4567   -6.9740   -5.4025 H   0  0  0  0  0
   15.4670   -5.8399   -6.3503 H   0  0  0  0  0
   13.8248   -4.7760   -4.8733 H   0  0  0  0  0
   14.7846   -2.6408   -2.1092 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 31  1  0  0  0
 22 23  1  0  0  0
 22 32  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 25 63  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 28 29  2  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 31  2  0  0  0
 30 67  1  0  0  0
 32 33  1  0  0  0
 32 68  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3590089

>  <PubChem CID>
122181337

>  <Formula>
C27H34N4O3

>  <Molecular Weight>
462.594000

>  <IUPAC Name>
3'-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4(CCCC5=CC=CC=C54)NC3=O

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4(CCCC5=CC=CC=C54)NC3=O

>  <InChI Std. ID>
InChI=1S/C27H34N4O3/c1-34-24-13-5-4-12-23(24)30-19-17-29(18-20-30)15-6-7-16-31-25(32)27(28-26(31)33)14-8-10-21-9-2-3-11-22(21)27/h2-5,9,11-13H,6-8,10,14-20H2,1H3,(H,28,33)

>  <InChI Key>
BUVAGKGIBHOSMY-UHFFFAOYSA-N

