
 CHEMBL2110202

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.1529    0.0721    0.4860 C   0  0  0  0  0
    1.5927    0.2787    0.4026 N   0  0  0  0  0
    2.0858    1.5857    0.0861 C   0  0  0  0  0
    1.3032    2.4396   -0.7143 C   0  0  0  0  0
    1.7556    3.7077   -1.0913 C   0  0  0  0  0
    2.9975    4.1574   -0.6662 C   0  0  0  0  0
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    3.3254    2.0744    0.5462 C   0  0  0  0  0
    4.1687    1.3061    1.5107 C   0  0  0  0  0
    4.4908    0.0668    1.3638 N   0  0  0  0  0
    3.9241   -0.6468    0.2227 C   0  0  0  0  0
    2.4125   -0.8581    0.5247 C   0  0  0  0  0
    1.9622   -1.9619    0.8509 O   0  0  0  0  0
    4.6682   -1.8756    0.1775 N   0  0  0  0  0
    4.6954   -2.6681   -0.9458 C   0  0  0  0  0
    3.9950   -2.4846   -1.9292 O   0  0  0  0  0
    5.7158   -3.5881   -0.8158 N   0  0  0  0  0
    6.0808   -4.5789   -1.7408 C   0  0  0  0  0
    7.4335   -4.9319   -1.7988 C   0  0  0  0  0
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    6.9393   -6.6412   -3.4252 C   0  0  0  0  0
    5.5741   -6.3233   -3.3566 C   0  0  0  0  0
    5.1549   -5.2612   -2.5312 C   0  0  0  0  0
    4.5663   -7.1673   -4.1042 C   0  0  0  0  0
    3.8176   -8.0028   -3.1859 N   0  0  0  0  0
    4.3291   -9.1528   -2.7181 C   0  0  0  0  0
    3.9491   -9.7325   -1.5759 N   0  0  0  0  0
    4.7410  -10.8122   -1.5860 N   0  0  0  0  0
    5.5579  -10.9354   -2.6383 N   0  0  0  0  0
    5.2982   -9.8664   -3.3793 N   0  0  0  0  0
    4.6502    2.0402    2.7804 C   0  0  0  0  0
    4.3971    1.2129    4.0568 C   0  0  0  0  0
    5.5030    0.2158    4.4061 C   0  0  0  0  0
    6.8794    0.8640    4.3846 C   0  0  0  0  0
    7.1542    1.4975    3.0300 C   0  0  0  0  0
    6.0989    2.5382    2.6747 C   0  0  0  0  0
   -0.3339    0.9481    0.9281 H   0  0  0  0  0
   -0.0862   -0.7888    1.1175 H   0  0  0  0  0
   -0.2404   -0.1165   -0.5175 H   0  0  0  0  0
    0.3405    2.1192   -1.1042 H   0  0  0  0  0
    1.1410    4.3362   -1.7320 H   0  0  0  0  0
    3.3600    5.1373   -0.9695 H   0  0  0  0  0
    4.7398    3.7281    0.4781 H   0  0  0  0  0
    4.0630   -0.1335   -0.7359 H   0  0  0  0  0
    4.6904   -2.3685    1.0564 H   0  0  0  0  0
    6.4350   -3.2726   -0.1812 H   0  0  0  0  0
    8.1691   -4.4104   -1.1923 H   0  0  0  0  0
    8.9210   -6.1906   -2.7156 H   0  0  0  0  0
    7.2834   -7.4567   -4.0593 H   0  0  0  0  0
    4.0975   -5.0141   -2.4668 H   0  0  0  0  0
    5.0536   -7.7636   -4.8865 H   0  0  0  0  0
    3.8721   -6.5016   -4.6309 H   0  0  0  0  0
    3.2726   -7.4819   -2.5091 H   0  0  0  0  0
    4.7257  -11.4999   -0.8390 H   0  0  0  0  0
    4.0089    2.9283    2.8704 H   0  0  0  0  0
    3.4416    0.6787    3.9853 H   0  0  0  0  0
    4.2980    1.9100    4.8994 H   0  0  0  0  0
    5.3136   -0.2033    5.4013 H   0  0  0  0  0
    5.4870   -0.6279    3.7073 H   0  0  0  0  0
    6.9427    1.6266    5.1710 H   0  0  0  0  0
    7.6477    0.1142    4.6043 H   0  0  0  0  0
    8.1410    1.9749    3.0433 H   0  0  0  0  0
    7.1877    0.7223    2.2558 H   0  0  0  0  0
    6.2149    3.3897    3.3588 H   0  0  0  0  0
    6.3181    2.9161    1.6720 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 27 28  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
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 32 57  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2110202

>  <PubChem CID>
10719765

>  <Formula>
C25H29N9O2

>  <Molecular Weight>
487.568000

>  <IUPAC Name>
1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)CNC4=NNN=N4)C5CCCCC5

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)CNC4=NNN=N4)C5CCCCC5

>  <InChI Std. ID>
InChI=1S/C25H29N9O2/c1-34-20-13-6-5-12-19(20)21(17-9-3-2-4-10-17)28-22(23(34)35)29-25(36)27-18-11-7-8-16(14-18)15-26-24-30-32-33-31-24/h5-8,11-14,17,22H,2-4,9-10,15H2,1H3,(H2,27,29,36)(H2,26,30,31,32,33)/t22-/m0/s1

>  <InChI Key>
AFCASZXVWNVMJE-QFIPXVFZSA-N

