
 CHEMBL281890

 78 83  0  0  0  0  0  0  0  0999 V2000
    8.3920    2.7363   -3.0252 C   0  0  0  0  0
    8.0049    2.9951   -1.5787 C   0  0  0  0  0
    6.5500    2.6106   -1.3073 C   0  0  0  0  0
    6.1843    2.8693    0.1572 C   0  0  0  0  0
    4.7661    2.5743    0.4542 N   0  0  0  0  0
    3.8038    3.6548    0.3495 C   0  0  0  0  0
    4.1268    4.8747   -0.2621 C   0  0  0  0  0
    3.2190    5.9481   -0.2677 C   0  0  0  0  0
    1.9603    5.8435    0.3125 C   0  0  0  0  0
    1.6109    4.6310    0.8928 C   0  0  0  0  0
    2.5221    3.5616    0.9218 C   0  0  0  0  0
    1.0749    6.9279    0.3999 N   0  0  0  0  0
    1.5269    8.0875    0.0585 C   0  0  0  0  0
    2.7727    8.3207   -0.4742 N   0  0  0  0  0
    3.6304    7.2713   -0.7724 C   0  0  0  0  0
    4.7070    7.4081   -1.3473 O   0  0  0  0  0
    3.2773    9.6861   -0.5603 C   0  0  0  0  0
    3.7870   10.1767    0.7860 C   0  0  0  0  0
    4.5782    9.3511    1.5953 C   0  0  0  0  0
    4.9584    9.7544    2.8735 C   0  0  0  0  0
    4.6046   11.0155    3.3761 C   0  0  0  0  0
    3.8893   11.8758    2.5320 C   0  0  0  0  0
    3.4767   11.4601    1.2551 C   0  0  0  0  0
    4.9922   11.3665    4.7598 C   0  0  0  0  0
    6.3683   11.3166    5.0816 C   0  0  0  0  0
    6.8275   11.4957    6.3851 C   0  0  0  0  0
    5.9174   11.7208    7.4057 C   0  0  0  0  0
    4.5544   11.7945    7.1151 C   0  0  0  0  0
    4.0676   11.6529    5.7970 C   0  0  0  0  0
    2.6199   11.7569    5.5610 C   0  0  0  0  0
    1.8815   10.9821    4.7851 N   0  0  0  0  0
    0.5988   11.4630    4.8335 N   0  0  0  0  0
    0.5197   12.5150    5.6304 N   0  0  0  0  0
    1.7688   12.7025    6.0869 N   0  0  0  0  0
    2.0324   13.7952    6.9806 C   0  0  0  0  0
    4.3463    1.2432    0.7011 C   0  0  0  0  0
    3.1799    0.8492    0.6696 O   0  0  0  0  0
    5.3636    0.2057    0.9937 C   0  0  0  0  0
    5.4949   -0.8745    0.1178 C   0  0  0  0  0
    6.4437   -1.8654    0.3785 C   0  0  0  0  0
    7.2408   -1.7922    1.5176 C   0  0  0  0  0
    7.0817   -0.7281    2.4103 C   0  0  0  0  0
    6.1381    0.2704    2.1587 C   0  0  0  0  0
    8.1814   -2.7234    1.8582 O   0  0  0  0  0
    8.8066   -3.8520    0.8363 P   0  0  0  0  0
    9.8404   -4.5706    1.6967 O   0  0  0  0  0
    7.6265   -4.7305    0.4325 O   0  0  0  0  0
    9.4080   -3.0420   -0.3088 O   0  0  0  0  0
    9.4360    3.0182   -3.1935 H   0  0  0  0  0
    7.7678    3.3205   -3.7087 H   0  0  0  0  0
    8.2810    1.6769   -3.2769 H   0  0  0  0  0
    8.1571    4.0568   -1.3510 H   0  0  0  0  0
    8.6701    2.4238   -0.9208 H   0  0  0  0  0
    6.3977    1.5523   -1.5487 H   0  0  0  0  0
    5.8894    3.1774   -1.9724 H   0  0  0  0  0
    6.4181    3.8981    0.4537 H   0  0  0  0  0
    6.8365    2.2657    0.7912 H   0  0  0  0  0
    5.0900    5.0360   -0.7355 H   0  0  0  0  0
    0.6405    4.5191    1.3697 H   0  0  0  0  0
    2.2033    2.6688    1.4535 H   0  0  0  0  0
    0.8981    8.9853    0.1728 H   0  0  0  0  0
    2.4545   10.3276   -0.8983 H   0  0  0  0  0
    4.0865    9.7580   -1.2955 H   0  0  0  0  0
    4.8864    8.3624    1.2655 H   0  0  0  0  0
    5.5165    9.0522    3.4906 H   0  0  0  0  0
    3.6105   12.8695    2.8734 H   0  0  0  0  0
    2.8867   12.1416    0.6471 H   0  0  0  0  0
    7.0978   11.1005    4.3006 H   0  0  0  0  0
    7.8902   11.4218    6.6008 H   0  0  0  0  0
    6.2640   11.8185    8.4312 H   0  0  0  0  0
    3.8690   11.9245    7.9490 H   0  0  0  0  0
    3.0209   14.2110    6.7759 H   0  0  0  0  0
    1.9729   13.4201    8.0057 H   0  0  0  0  0
    1.2803   14.5751    6.8329 H   0  0  0  0  0
    4.8702   -0.9571   -0.7658 H   0  0  0  0  0
    6.5622   -2.7041   -0.3059 H   0  0  0  0  0
    7.7108   -0.6956    3.2944 H   0  0  0  0  0
    6.0212    1.0868    2.8624 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  3  1  0  0  0
  2 52  1  0  0  0
  2 53  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
  3 55  1  0  0  0
  4  5  1  0  0  0
  4 56  1  0  0  0
  4 57  1  0  0  0
  5 36  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 58  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 59  1  0  0  0
 11 60  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 61  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 62  1  0  0  0
 17 63  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 20 21  2  0  0  0
 20 65  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 66  1  0  0  0
 23 67  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 68  1  0  0  0
 26 27  2  0  0  0
 26 69  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 28 29  2  0  0  0
 28 71  1  0  0  0
 29 30  1  0  0  0
 30 34  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 35 72  1  0  0  0
 35 73  1  0  0  0
 35 74  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 75  1  0  0  0
 40 41  2  0  0  0
 40 76  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  2  0  0  0
 42 77  1  0  0  0
 43 78  1  0  0  0
 44 45  1  0  0  0
 45 48  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
M  CHG  2  47  -1  48  -1
M  END

>  <Chemical Name>
CHEMBL281890

>  <PubChem CID>
91934797

>  <Formula>
C34H30N7O6P-2

>  <Molecular Weight>
663.631000

>  <IUPAC Name>
[4-[butyl-[3-[[4-[2-(1-methyltetrazol-5-yl)phenyl]phenyl]methyl]-4-oxoquinazolin-6-yl]carbamoyl]phenyl] phosphate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCN(C1=CC2=C(C=C1)N=CN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C)C(=O)C6=CC=C(C=C6)OP(=O)([O-])[O-]

>  <Isomeric SMILES>
CCCCN(C1=CC2=C(C=C1)N=CN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN=NN5C)C(=O)C6=CC=C(C=C6)OP(=O)([O-])[O-]

>  <InChI Std. ID>
InChI=1S/C34H32N7O6P/c1-3-4-19-41(33(42)25-13-16-27(17-14-25)47-48(44,45)46)26-15-18-31-30(20-26)34(43)40(22-35-31)21-23-9-11-24(12-10-23)28-7-5-6-8-29(28)32-36-37-38-39(32)2/h5-18,20,22H,3-4,19,21H2,1-2H3,(H2,44,45,46)/p-2

>  <InChI Key>
BPHNPOZUYZOHIY-UHFFFAOYSA-L

