
 CHEMBL60510

 60 64  0  0  0  0  0  0  0  0999 V2000
    3.7802    1.3733    7.4825 C   0  0  0  0  0
    4.0947    1.2983    6.0120 C   0  0  0  0  0
    3.5454    0.3161    5.1625 C   0  0  0  0  0
    3.8715    0.3244    3.7943 C   0  0  0  0  0
    4.7116    1.3077    3.2733 C   0  0  0  0  0
    5.2343    2.2879    4.1013 C   0  0  0  0  0
    4.9301    2.2900    5.4653 C   0  0  0  0  0
    6.1152    3.3140    3.5110 C   0  0  0  0  0
    6.6310    4.1569    4.2421 O   0  0  0  0  0
    6.3214    3.2471    2.1337 N   0  0  0  0  0
    5.8399    2.2314    1.3252 C   0  0  0  0  0
    6.0974    2.1173    0.1273 O   0  0  0  0  0
    5.0344    1.3034    1.9201 N   0  0  0  0  0
    7.1963    4.2502    1.5309 C   0  0  0  0  0
    8.6817    3.8581    1.6580 C   0  0  0  0  0
    9.6085    4.8161    1.0399 N   0  0  0  0  0
   11.0092    4.3736    1.1439 C   0  0  0  0  0
   11.8495    5.6291    1.4163 C   0  0  0  0  0
   12.4022    5.6318    2.8444 C   0  0  0  0  0
   13.0976    6.9522    3.1574 C   0  0  0  0  0
   12.2387    8.1602    2.8567 C   0  0  0  0  0
   11.1921    8.0718    1.9157 C   0  0  0  0  0
   10.8692    6.7841    1.1972 C   0  0  0  0  0
    9.5391    6.1611    1.6233 C   0  0  0  0  0
   10.4322    9.2144    1.6225 C   0  0  0  0  0
   10.7073   10.4283    2.2438 C   0  0  0  0  0
   11.7511   10.5217    3.1628 C   0  0  0  0  0
   12.5252    9.3991    3.4704 C   0  0  0  0  0
   13.5813    9.4025    4.3462 O   0  0  0  0  0
   13.9044   10.6333    4.9793 C   0  0  0  0  0
    2.6277   -0.7575    5.6844 C   0  0  0  0  0
    3.4512    0.4123    7.8865 H   0  0  0  0  0
    2.9942    2.1148    7.6566 H   0  0  0  0  0
    4.6723    1.6620    8.0492 H   0  0  0  0  0
    3.4608   -0.4403    3.1383 H   0  0  0  0  0
    5.3455    3.0667    6.1056 H   0  0  0  0  0
    4.6809    0.5800    1.3057 H   0  0  0  0  0
    7.0109    5.2091    2.0285 H   0  0  0  0  0
    6.9353    4.3797    0.4739 H   0  0  0  0  0
    8.8175    2.8820    1.1739 H   0  0  0  0  0
    8.9325    3.7158    2.7175 H   0  0  0  0  0
   11.3020    3.9240    0.1883 H   0  0  0  0  0
   11.1649    3.6169    1.9224 H   0  0  0  0  0
   12.6851    5.6985    0.7084 H   0  0  0  0  0
   13.1128    4.8063    2.9722 H   0  0  0  0  0
   11.5954    5.4642    3.5700 H   0  0  0  0  0
   14.0216    7.0319    2.5719 H   0  0  0  0  0
   13.3746    6.9366    4.2182 H   0  0  0  0  0
   10.8396    6.9968    0.1177 H   0  0  0  0  0
    9.4477    6.1287    2.7170 H   0  0  0  0  0
    8.6899    6.7255    1.2236 H   0  0  0  0  0
    9.6241    9.1640    0.8953 H   0  0  0  0  0
   10.1131   11.3065    2.0051 H   0  0  0  0  0
   11.9377   11.4888    3.6164 H   0  0  0  0  0
   14.7553   10.4537    5.6435 H   0  0  0  0  0
   13.0734   10.9923    5.5954 H   0  0  0  0  0
   14.2091   11.3861    4.2450 H   0  0  0  0  0
    2.2316   -1.3776    4.8731 H   0  0  0  0  0
    1.7714   -0.3104    6.1995 H   0  0  0  0  0
    3.1685   -1.4162    6.3710 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 28  1  0  0  0
 21 22  2  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL60510

>  <PubChem CID>
10606657

>  <Formula>
C25H29N3O3

>  <Molecular Weight>
419.525000

>  <IUPAC Name>
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C2C(=C1)C(=O)N(C(=O)N2)CCN3CC4CCC5=C(C4C3)C=CC=C5OC)C

>  <Isomeric SMILES>
CC1=C(C=C2C(=C1)C(=O)N(C(=O)N2)CCN3C[C@@H]4CCC5=C([C@@H]4C3)C=CC=C5OC)C

>  <InChI Std. ID>
InChI=1S/C25H29N3O3/c1-15-11-20-22(12-16(15)2)26-25(30)28(24(20)29)10-9-27-13-17-7-8-19-18(21(17)14-27)5-4-6-23(19)31-3/h4-6,11-12,17,21H,7-10,13-14H2,1-3H3,(H,26,30)/t17-,21+/m0/s1

>  <InChI Key>
CLIPGTAXZKATAJ-LAUBAEHRSA-N

