
 CHEMBL3577308

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.8423    1.5489    1.4845 C   0  0  0  0  0
    1.9822    0.2128    1.8275 C   0  0  0  0  0
    1.0476   -0.7268    1.3795 C   0  0  0  0  0
   -0.0545   -0.3663    0.5645 C   0  0  0  0  0
   -0.1739    1.0128    0.2301 C   0  0  0  0  0
    0.7685    1.9440    0.6935 C   0  0  0  0  0
   -1.2343    1.4622   -0.5664 C   0  0  0  0  0
   -2.1829    0.5755   -1.0541 C   0  0  0  0  0
   -2.0814   -0.7753   -0.7460 C   0  0  0  0  0
   -1.0401   -1.2787    0.0682 C   0  0  0  0  0
   -1.0025   -2.7915    0.3463 C   0  0  0  0  0
   -0.2672   -3.5291   -0.7339 C   0  0  0  0  0
   -0.6653   -4.0738   -1.9408 C   0  0  0  0  0
    0.5148   -4.4758   -2.6255 C   0  0  0  0  0
    1.5933   -4.2872   -1.7868 C   0  0  0  0  0
    1.0967   -3.7132   -0.6414 N   0  0  0  0  0
    2.9850   -4.5824   -1.9537 C   0  0  0  0  0
    3.8613   -4.4888   -1.1071 O   0  0  0  0  0
    3.2633   -4.9952   -3.2069 O   0  0  0  0  0
   -1.9747   -4.1707   -2.4151 N   0  0  0  0  0
   -3.0794   -4.1585   -1.5620 C   0  0  0  0  0
   -4.2261   -3.9767   -1.9933 O   0  0  0  0  0
   -2.8791   -4.4477   -0.0526 C   0  0  0  0  0
   -2.3428   -3.2833    0.6488 N   0  0  0  0  0
   -2.2475   -5.8205    0.2471 C   0  0  0  0  0
   -2.2683   -6.1826    1.7358 C   0  0  0  0  0
   -1.6643   -7.5676    1.9660 C   0  0  0  0  0
   -1.6892   -7.8996    3.3844 N   0  0  0  0  0
   -2.2452   -4.1378   -3.8582 C   0  0  0  0  0
   -2.1988   -2.7054   -4.4028 C   0  0  0  0  0
   -2.5174   -2.6547   -5.8757 C   0  0  0  0  0
   -3.8412   -2.4850   -6.3034 C   0  0  0  0  0
   -4.1434   -2.4561   -7.6648 C   0  0  0  0  0
   -3.1257   -2.6024   -8.5987 C   0  0  0  0  0
   -1.8062   -2.7777   -8.1954 C   0  0  0  0  0
   -1.5027   -2.8051   -6.8319 C   0  0  0  0  0
   -3.4664   -2.5697   -9.9195 O   0  0  0  0  0
    2.5621    2.2843    1.8323 H   0  0  0  0  0
    2.8164   -0.1023    2.4493 H   0  0  0  0  0
    1.2030   -1.7519    1.6970 H   0  0  0  0  0
    0.6714    2.9982    0.4375 H   0  0  0  0  0
   -1.3320    2.5163   -0.8166 H   0  0  0  0  0
   -3.0032    0.9321   -1.6711 H   0  0  0  0  0
   -2.8434   -1.4436   -1.1407 H   0  0  0  0  0
   -0.4505   -2.9575    1.2785 H   0  0  0  0  0
    0.5816   -4.9241   -3.6088 H   0  0  0  0  0
    1.6794   -3.4305    0.1364 H   0  0  0  0  0
    4.2304   -5.1407   -3.1919 H   0  0  0  0  0
   -3.9106   -4.5305    0.3224 H   0  0  0  0  0
   -2.4766   -3.3571    1.6528 H   0  0  0  0  0
   -1.2176   -5.8927   -0.1107 H   0  0  0  0  0
   -2.8043   -6.5837   -0.3133 H   0  0  0  0  0
   -3.3011   -6.1599    2.1053 H   0  0  0  0  0
   -1.6998   -5.4395    2.3078 H   0  0  0  0  0
   -0.6299   -7.5949    1.6055 H   0  0  0  0  0
   -2.2308   -8.3229    1.4110 H   0  0  0  0  0
   -1.1203   -7.2355    3.9074 H   0  0  0  0  0
   -1.2607   -8.8142    3.5249 H   0  0  0  0  0
   -3.2300   -4.5798   -4.0554 H   0  0  0  0  0
   -1.5285   -4.7821   -4.3797 H   0  0  0  0  0
   -1.2094   -2.2622   -4.2312 H   0  0  0  0  0
   -2.9024   -2.0666   -3.8534 H   0  0  0  0  0
   -4.6446   -2.3745   -5.5775 H   0  0  0  0  0
   -5.1699   -2.3211   -7.9940 H   0  0  0  0  0
   -1.0065   -2.8936   -8.9192 H   0  0  0  0  0
   -0.4700   -2.9415   -6.5189 H   0  0  0  0  0
   -2.6604   -2.6765  -10.4478 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 16 47  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577308

>  <PubChem CID>
122177632

>  <Formula>
C29H30N4O4

>  <Molecular Weight>
498.583000

>  <IUPAC Name>
(3S,5R)-3-(3-aminopropyl)-1-[2-(4-hydroxyphenyl)ethyl]-5-naphthalen-1-yl-2-oxo-3,4,5,6-tetrahydropyrrolo[3,2-e][1,4]diazepine-7-carboxylic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2C3C4=C(C=C(N4)C(=O)O)N(C(=O)C(N3)CCCN)CCC5=CC=C(C=C5)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2[C@@H]3C4=C(C=C(N4)C(=O)O)N(C(=O)[C@@H](N3)CCCN)CCC5=CC=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C29H30N4O4/c30-15-4-9-23-28(35)33(16-14-18-10-12-20(34)13-11-18)25-17-24(29(36)37)32-27(25)26(31-23)22-8-3-6-19-5-1-2-7-21(19)22/h1-3,5-8,10-13,17,23,26,31-32,34H,4,9,14-16,30H2,(H,36,37)/t23-,26+/m0/s1

>  <InChI Key>
HDBUPMKLYFPHHI-JYFHCDHNSA-N

