
 SB-0304

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.3792    0.3127    0.9780 C   0  0  0  0  0
    2.0163   -0.2586    0.5880 C   0  0  0  0  0
    1.8759   -0.6976   -0.8907 C   0  0  0  0  0
    0.7875   -0.6688   -1.4638 O   0  0  0  0  0
    3.0230   -1.1943   -1.4649 N   0  0  0  0  0
    3.0951   -1.6939   -2.8441 C   0  0  0  0  0
    2.4833   -0.7883   -3.9189 C   0  0  0  0  0
    2.9541    0.6405   -3.8153 C   0  0  0  0  0
    2.0584    1.6621   -3.4680 C   0  0  0  0  0
    2.5074    2.9712   -3.3051 C   0  0  0  0  0
    3.8535    3.2701   -3.4887 C   0  0  0  0  0
    4.7495    2.2621   -3.8458 C   0  0  0  0  0
    4.3074    0.9416   -4.0184 C   0  0  0  0  0
    5.2601   -0.1351   -4.4566 C   0  0  0  0  0
    5.5230   -1.1546   -3.4434 N   0  0  0  0  0
    4.5733   -2.1075   -3.0737 C   0  0  0  0  0
    4.9370   -3.2418   -2.7304 O   0  0  0  0  0
    6.9264   -1.5556   -3.3189 C   0  0  0  0  0
    7.3873   -2.3316   -4.5531 C   0  0  0  0  0
    7.7560   -1.7919   -5.5924 O   0  0  0  0  0
    7.2451   -3.6869   -4.4693 N   0  0  0  0  0
    1.5303   -1.3094    1.5003 N   0  0  0  0  0
    0.3474   -1.0055    2.2840 C   0  0  0  0  0
   -0.8219   -1.8118    1.8006 C   0  0  0  0  0
   -0.8705   -3.1841    2.1030 C   0  0  0  0  0
    0.2192   -3.7811    2.9557 C   0  0  0  0  0
    1.6259   -3.7496    2.3408 C   0  0  0  0  0
    2.1671   -2.5349    1.5200 C   0  0  0  0  0
    3.2333   -2.6880    0.9024 O   0  0  0  0  0
    2.6250   -4.0545    3.3995 N   0  0  0  0  0
   -1.9445   -3.9539    1.6408 C   0  0  0  0  0
   -2.9492   -3.3659    0.8705 C   0  0  0  0  0
   -2.8766   -2.0154    0.5542 C   0  0  0  0  0
   -1.8217   -1.2324    1.0083 C   0  0  0  0  0
   -3.8697   -1.4863   -0.2163 O   0  0  0  0  0
    3.3410    0.7266    1.9916 H   0  0  0  0  0
    3.6688    1.1164    0.2923 H   0  0  0  0  0
    4.1801   -0.4314    0.9635 H   0  0  0  0  0
    1.3261    0.5935    0.6610 H   0  0  0  0  0
    3.6287   -1.6780   -0.7991 H   0  0  0  0  0
    2.5209   -2.6307   -2.8587 H   0  0  0  0  0
    2.7109   -1.1759   -4.9198 H   0  0  0  0  0
    1.3893   -0.8184   -3.8507 H   0  0  0  0  0
    1.0068    1.4347   -3.3017 H   0  0  0  0  0
    1.8060    3.7542   -3.0297 H   0  0  0  0  0
    4.2059    4.2901   -3.3603 H   0  0  0  0  0
    5.7963    2.5170   -3.9967 H   0  0  0  0  0
    4.8853   -0.6296   -5.3613 H   0  0  0  0  0
    6.2093    0.3367   -4.7399 H   0  0  0  0  0
    7.0706   -2.1671   -2.4209 H   0  0  0  0  0
    7.5507   -0.6628   -3.2002 H   0  0  0  0  0
    6.5731   -4.0584   -3.7985 H   0  0  0  0  0
    7.3901   -4.2133   -5.3207 H   0  0  0  0  0
    0.1217    0.0665    2.2513 H   0  0  0  0  0
    0.5641   -1.2160    3.3372 H   0  0  0  0  0
    0.2022   -3.2783    3.9321 H   0  0  0  0  0
   -0.0324   -4.8266    3.1842 H   0  0  0  0  0
    1.6567   -4.5815    1.6223 H   0  0  0  0  0
    2.7292   -3.2368    4.0001 H   0  0  0  0  0
    3.5319   -4.1563    2.9330 H   0  0  0  0  0
   -2.0099   -5.0141    1.8739 H   0  0  0  0  0
   -3.7820   -3.9622    0.5087 H   0  0  0  0  0
   -1.7629   -0.1800    0.7462 H   0  0  0  0  0
   -3.6084   -0.5875   -0.4766 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 22  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
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 19 20  2  0  0  0
 21 52  1  0  0  0
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 22 28  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
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 23 55  1  0  0  0
 24 25  2  0  0  0
 24 34  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
M  END

>  <Chemical Name>
SB-0304

>  <PubChem CID>
11641503

>  <Formula>
C25H29N5O5

>  <Molecular Weight>
479.537000

>  <IUPAC Name>
(2R)-2-[(4S)-4-amino-8-hydroxy-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[(4S)-2-(2-amino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]propanamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C(=O)NC1CC2=CC=CC=C2CN(C1=O)CC(=O)N)N3CC4=C(CC(C3=O)N)C=CC(=C4)O

>  <Isomeric SMILES>
C[C@H](C(=O)N[C@H]1CC2=CC=CC=C2CN(C1=O)CC(=O)N)N3CC4=C(C[C@@H](C3=O)N)C=CC(=C4)O

>  <InChI Std. ID>
InChI=1S/C25H29N5O5/c1-14(30-12-18-8-19(31)7-6-16(18)9-20(26)24(30)34)23(33)28-21-10-15-4-2-3-5-17(15)11-29(25(21)35)13-22(27)32/h2-8,14,20-21,31H,9-13,26H2,1H3,(H2,27,32)(H,28,33)/t14-,20+,21+/m1/s1

>  <InChI Key>
ACFTTXWQZSBVGL-OREJSRFESA-N

