
 SCHEMBL437458

 66 70  0  0  0  0  0  0  0  0999 V2000
    3.3209    2.6647   -2.6355 C   0  0  0  0  0
    3.6875    1.3047   -2.0285 C   0  0  0  0  0
    4.4409    0.4697   -3.0690 C   0  0  0  0  0
    4.4174    1.4712   -0.6673 C   0  0  0  0  0
    4.6093    0.1391    0.0558 C   0  0  0  0  0
    3.6392   -0.2789    0.9844 C   0  0  0  0  0
    3.7486   -1.5131    1.6309 C   0  0  0  0  0
    4.8288   -2.3457    1.3553 C   0  0  0  0  0
    5.8041   -1.9523    0.4446 C   0  0  0  0  0
    5.6950   -0.7181   -0.2014 C   0  0  0  0  0
    4.9536   -3.8736    2.1334 Cl  0  0  0  0  0
    5.6847    2.1621   -0.7986 N   0  0  0  0  0
    5.9933    3.3595   -0.2098 C   0  0  0  0  0
    5.0748    4.1664    0.2359 N   0  0  0  0  0
    5.4650    5.3889    0.7317 C   0  0  0  0  0
    6.7380    5.8197    0.7713 C   0  0  0  0  0
    7.1799    7.1813    1.2080 C   0  0  0  0  0
    6.0252    8.0829    1.2693 N   0  0  0  0  0
    4.8687    7.5182    1.9631 C   0  0  0  0  0
    4.3435    6.2911    1.2082 C   0  0  0  0  0
    5.7994    9.1395    0.3824 C   0  0  0  0  0
    4.6790    9.6136    0.1917 O   0  0  0  0  0
    6.9287    9.7331   -0.3794 C   0  0  0  0  0
    6.7197   10.0671   -1.7237 C   0  0  0  0  0
    7.7532   10.6366   -2.4646 C   0  0  0  0  0
    9.0076   10.8417   -1.8790 C   0  0  0  0  0
    9.2046   10.5535   -0.5298 C   0  0  0  0  0
    8.1585   10.0217    0.2282 C   0  0  0  0  0
   10.0844   11.3433   -2.5648 O   0  0  0  0  0
    9.8579   11.3304   -3.9798 C   0  0  0  0  0
    8.4667   11.8509   -4.3004 C   0  0  0  0  0
    7.4720   10.9688   -3.7659 O   0  0  0  0  0
    7.7984    4.9038    0.3056 C   0  0  0  0  0
    8.9778    5.2535    0.3268 O   0  0  0  0  0
    7.3311    3.6806   -0.1078 N   0  0  0  0  0
    8.2738    2.7691   -0.6376 O   0  0  0  0  0
    8.9216    2.0960    0.4438 C   0  0  0  0  0
    2.7739    3.2810   -1.9151 H   0  0  0  0  0
    2.6765    2.5302   -3.5120 H   0  0  0  0  0
    4.2106    3.2153   -2.9570 H   0  0  0  0  0
    2.7400    0.7828   -1.8309 H   0  0  0  0  0
    5.4246    0.8922   -3.2949 H   0  0  0  0  0
    3.8736    0.4226   -4.0056 H   0  0  0  0  0
    4.5741   -0.5629   -2.7337 H   0  0  0  0  0
    3.7567    2.0742   -0.0298 H   0  0  0  0  0
    2.7827    0.3565    1.2064 H   0  0  0  0  0
    2.9838   -1.8184    2.3395 H   0  0  0  0  0
    6.6451   -2.6039    0.2221 H   0  0  0  0  0
    6.4606   -0.4513   -0.9256 H   0  0  0  0  0
    6.4688    1.6582   -1.1890 H   0  0  0  0  0
    7.6171    7.1327    2.2116 H   0  0  0  0  0
    7.9351    7.5512    0.5163 H   0  0  0  0  0
    4.0728    8.2623    2.0752 H   0  0  0  0  0
    5.1931    7.2388    2.9734 H   0  0  0  0  0
    3.7680    6.6161    0.3329 H   0  0  0  0  0
    3.6615    5.7356    1.8627 H   0  0  0  0  0
    5.7505    9.8978   -2.1871 H   0  0  0  0  0
   10.1727   10.7377   -0.0721 H   0  0  0  0  0
    8.3144    9.8228    1.2849 H   0  0  0  0  0
   10.6182   11.9667   -4.4433 H   0  0  0  0  0
    9.9974   10.3061   -4.3481 H   0  0  0  0  0
    8.3187   11.9028   -5.3835 H   0  0  0  0  0
    8.3072   12.8540   -3.8846 H   0  0  0  0  0
    9.2115    2.7800    1.2491 H   0  0  0  0  0
    9.8297    1.6278    0.0550 H   0  0  0  0  0
    8.2659    1.3161    0.8407 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 48  1  0  0  0
 10 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 33  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 32  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 37 64  1  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL437458

>  <PubChem CID>
66686127

>  <Formula>
C27H29ClN4O5

>  <Molecular Weight>
525.002000

>  <IUPAC Name>
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)NC2=NC3=C(CN(CC3)C(=O)C4=CC5=C(C=C4)OCCO5)C(=O)N2OC

>  <Isomeric SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)NC2=NC3=C(CN(CC3)C(=O)C4=CC5=C(C=C4)OCCO5)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C27H29ClN4O5/c1-16(2)24(17-4-7-19(28)8-5-17)30-27-29-21-10-11-31(15-20(21)26(34)32(27)35-3)25(33)18-6-9-22-23(14-18)37-13-12-36-22/h4-9,14,16,24H,10-13,15H2,1-3H3,(H,29,30)

>  <InChI Key>
MXFUVWBKHNWQHI-UHFFFAOYSA-N

