
 CHEMBL267020

 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.4812   -6.6202   -1.9332 C   0  0  0  0  0
   -1.8699   -6.6888   -1.9943 C   0  0  0  0  0
   -2.6407   -5.6305   -1.5129 C   0  0  0  0  0
   -2.0309   -4.4866   -0.9741 C   0  0  0  0  0
   -2.7970   -3.4193   -0.4790 C   0  0  0  0  0
   -2.2009   -2.2474    0.0106 C   0  0  0  0  0
   -0.8015   -2.1883    0.0595 C   0  0  0  0  0
   -0.0225   -3.2560   -0.3982 C   0  0  0  0  0
   -0.6231   -4.4085   -0.9258 C   0  0  0  0  0
    0.1394   -5.4882   -1.4012 C   0  0  0  0  0
   -3.0189   -1.1077    0.5790 C   0  0  0  0  0
   -4.2354   -0.7534   -0.1723 N   0  0  0  0  0
   -4.1262    0.3904   -1.0954 C   0  0  0  0  0
   -3.4745    0.1276   -2.4430 C   0  0  0  0  0
   -3.5497   -1.1524   -3.0169 C   0  0  0  0  0
   -3.0345   -1.4200   -4.2787 C   0  0  0  0  0
   -2.4304   -0.4035   -5.0038 C   0  0  0  0  0
   -2.3367    0.8906   -4.4788 C   0  0  0  0  0
   -1.7177    1.8946   -5.2419 C   0  0  0  0  0
   -1.6132    3.1977   -4.7652 C   0  0  0  0  0
   -2.1395    3.5143   -3.5211 C   0  0  0  0  0
   -2.7612    2.5255   -2.7513 C   0  0  0  0  0
   -2.8687    1.1839   -3.1955 C   0  0  0  0  0
   -5.4264   -1.3564    0.2270 C   0  0  0  0  0
   -5.4422   -2.2078    1.1267 O   0  0  0  0  0
   -6.7697   -0.9896   -0.4622 C   0  0  0  0  0
   -7.0253   -1.8830   -1.6844 C   0  0  0  0  0
   -8.1196   -1.3155   -2.5908 C   0  0  0  0  0
   -8.2787   -2.1180   -3.8840 C   0  0  0  0  0
   -9.2471   -1.4122   -4.7138 N   0  0  0  0  0
   -9.2597   -1.5745   -5.9787 C   0  0  0  0  0
   -8.4965   -2.3515   -6.7764 N   0  0  0  0  0
  -10.1606   -0.8978   -6.7232 N   0  0  0  0  0
   -7.8706   -1.1630    0.5176 N   0  0  0  0  0
    0.1204   -7.4481   -2.2985 H   0  0  0  0  0
   -2.3551   -7.5671   -2.4113 H   0  0  0  0  0
   -3.7249   -5.7022   -1.5626 H   0  0  0  0  0
   -3.8805   -3.5085   -0.4802 H   0  0  0  0  0
   -0.3001   -1.3131    0.4673 H   0  0  0  0  0
    1.0609   -3.1803   -0.3382 H   0  0  0  0  0
    1.2256   -5.4537   -1.3599 H   0  0  0  0  0
   -2.3955   -0.2079    0.6548 H   0  0  0  0  0
   -3.2850   -1.3707    1.6103 H   0  0  0  0  0
   -3.5666    1.1538   -0.5441 H   0  0  0  0  0
   -5.1050    0.8263   -1.2958 H   0  0  0  0  0
   -4.0075   -1.9743   -2.4790 H   0  0  0  0  0
   -3.1014   -2.4231   -4.6904 H   0  0  0  0  0
   -2.0314   -0.6328   -5.9892 H   0  0  0  0  0
   -1.3081    1.6654   -6.2238 H   0  0  0  0  0
   -1.1259    3.9602   -5.3669 H   0  0  0  0  0
   -2.0656    4.5316   -3.1452 H   0  0  0  0  0
   -3.1602    2.8344   -1.7895 H   0  0  0  0  0
   -6.7837    0.0634   -0.7397 H   0  0  0  0  0
   -7.2948   -2.8999   -1.3674 H   0  0  0  0  0
   -6.1104   -1.9928   -2.2676 H   0  0  0  0  0
   -7.8694   -0.2783   -2.8483 H   0  0  0  0  0
   -9.0776   -1.2858   -2.0582 H   0  0  0  0  0
   -8.6432   -3.1266   -3.6577 H   0  0  0  0  0
   -7.3020   -2.2015   -4.3728 H   0  0  0  0  0
   -7.6632   -2.7170   -6.3362 H   0  0  0  0  0
   -8.2736   -1.8921   -7.6522 H   0  0  0  0  0
  -10.8268   -0.4392   -6.1079 H   0  0  0  0  0
  -10.6402   -1.4962   -7.3837 H   0  0  0  0  0
   -7.6668   -0.5800    1.3305 H   0  0  0  0  0
   -7.7910   -2.1173    0.8851 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 24  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 34  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL267020

>  <PubChem CID>
44265496

>  <Formula>
C28H31N5O

>  <Molecular Weight>
453.590000

>  <IUPAC Name>
(2S)-2-amino-5-(diaminomethylideneamino)-N-(naphthalen-1-ylmethyl)-N-(naphthalen-2-ylmethyl)pentanamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CN(CC3=CC=CC4=CC=CC=C43)C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CN(CC3=CC=CC4=CC=CC=C43)C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C28H31N5O/c29-26(13-6-16-32-28(30)31)27(34)33(18-20-14-15-21-7-1-2-9-23(21)17-20)19-24-11-5-10-22-8-3-4-12-25(22)24/h1-5,7-12,14-15,17,26H,6,13,16,18-19,29H2,(H4,30,31,32)/t26-/m0/s1

>  <InChI Key>
ASPDVTPYWFOWKG-SANMLTNESA-N

