
 CHEMBL557817

 68 72  0  0  0  0  0  0  0  0999 V2000
    0.8078    3.3034    2.7513 C   0  0  0  0  0
    2.0182    3.4057    3.6783 C   0  0  0  0  0
    2.9929    4.3911    3.1845 N   0  0  0  0  0
    4.2470    4.1472    2.7191 C   0  0  0  0  0
    4.8673    5.3210    2.3525 C   0  0  0  0  0
    6.1660    5.3451    1.8424 C   0  0  0  0  0
    6.8562    4.1194    1.6804 C   0  0  0  0  0
    6.2007    2.9078    2.0745 C   0  0  0  0  0
    4.8961    2.9232    2.5918 C   0  0  0  0  0
    8.1949    4.1494    1.1464 N   0  0  0  0  0
    8.8571    3.0743    0.6174 C   0  0  0  0  0
    8.3007    1.9978    0.5066 O   0  0  0  0  0
   10.2913    3.2385    0.1200 C   0  0  0  0  0
   10.9018    2.0239   -0.4839 N   0  0  0  0  0
   10.2676    1.6481   -1.7621 C   0  0  0  0  0
   10.9549    0.4142   -2.4015 C   0  0  0  0  0
   11.0998   -0.8127   -1.4484 C   0  0  0  0  0
   11.8046   -0.2546   -0.1714 C   0  0  0  0  0
   11.0182    0.8920    0.4620 C   0  0  0  0  0
    9.8919   -1.6402   -1.1150 N   0  0  0  0  0
   10.0571   -2.8639   -0.3444 C   0  0  0  0  0
    8.9220   -3.6045    0.0661 C   0  0  0  0  0
    7.5475   -3.1553   -0.3198 C   0  0  0  0  0
    7.5416   -2.0605   -1.1503 O   0  0  0  0  0
    8.6159   -1.3434   -1.5586 C   0  0  0  0  0
    8.4104   -0.4444   -2.3480 O   0  0  0  0  0
    9.0723   -4.7894    0.8209 C   0  0  0  0  0
   10.3438   -5.2555    1.1449 C   0  0  0  0  0
   11.4692   -4.5626    0.7191 C   0  0  0  0  0
   11.3378   -3.3869   -0.0197 C   0  0  0  0  0
    7.6757   -5.7243    1.3524 Cl  0  0  0  0  0
    3.9670    6.3338    2.6000 C   0  0  0  0  0
    4.0574    7.7127    2.4216 C   0  0  0  0  0
    2.9494    8.4992    2.7854 C   0  0  0  0  0
    1.7887    7.8956    3.3203 C   0  0  0  0  0
    1.7235    6.5009    3.4905 C   0  0  0  0  0
    2.8323    5.7380    3.1119 C   0  0  0  0  0
   -0.6777    2.4710   -3.0265 Cl  0  0  0  0  0
    0.1073    2.5361    3.1438 H   0  0  0  0  0
    1.1360    2.9984    1.7351 H   0  0  0  0  0
    0.2615    4.2622    2.6743 H   0  0  0  0  0
    2.4675    2.3952    3.7287 H   0  0  0  0  0
    1.7029    3.6783    4.7077 H   0  0  0  0  0
    6.6280    6.2837    1.5637 H   0  0  0  0  0
    6.6740    1.9458    2.0166 H   0  0  0  0  0
    4.4299    1.9937    2.8799 H   0  0  0  0  0
    8.6781    5.0593    1.1257 H   0  0  0  0  0
   10.9202    3.5696    0.9748 H   0  0  0  0  0
   10.3127    4.0604   -0.6290 H   0  0  0  0  0
   10.3528    2.4918   -2.4814 H   0  0  0  0  0
    9.1940    1.5003   -1.6072 H   0  0  0  0  0
   10.4883    0.1328   -3.3686 H   0  0  0  0  0
   11.9868    0.7452   -2.6566 H   0  0  0  0  0
   11.7972   -1.4968   -1.9783 H   0  0  0  0  0
   11.9697   -1.0137    0.6121 H   0  0  0  0  0
   12.8074    0.1385   -0.4513 H   0  0  0  0  0
   11.5684    1.2298    1.3678 H   0  0  0  0  0
   10.0360    0.4940    0.7807 H   0  0  0  0  0
    7.0512   -3.9835   -0.8691 H   0  0  0  0  0
    6.9531   -2.9279    0.5907 H   0  0  0  0  0
   10.4594   -6.1684    1.7154 H   0  0  0  0  0
   12.4547   -4.9415    0.9581 H   0  0  0  0  0
   12.2496   -2.9110   -0.3387 H   0  0  0  0  0
    4.9516    8.1684    2.0171 H   0  0  0  0  0
    2.9875    9.5731    2.6597 H   0  0  0  0  0
    0.9441    8.5106    3.6028 H   0  0  0  0  0
    0.8374    6.0464    3.9090 H   0  0  0  0  0
    0.4831    1.7619   -3.2315 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 19  1  0  0  0
 14 15  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 20  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 30  1  0  0  0
 21 22  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 36 37  2  0  0  0
 36 67  1  0  0  0
 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL557817

>  <PubChem CID>
10437615

>  <Formula>
C29H30Cl2N4O3

>  <Molecular Weight>
553.484000

>  <IUPAC Name>
2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C(=CC=C5)Cl)C6=CC=CC=C61.Cl

>  <Isomeric SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C(=CC=C5)Cl)C6=CC=CC=C61.Cl

>  <InChI Std. ID>
InChI=1S/C29H29ClN4O3.ClH/c1-2-33-25-8-4-3-6-21(25)22-16-19(10-11-26(22)33)31-28(35)17-32-14-12-20(13-15-32)34-27-9-5-7-24(30)23(27)18-37-29(34)36;/h3-11,16,20H,2,12-15,17-18H2,1H3,(H,31,35);1H

>  <InChI Key>
SICZVBKHDVFTIV-UHFFFAOYSA-N

