
 CHEMBL1778946

 63 68  0  0  0  0  0  0  0  0999 V2000
   -4.3254   -5.1838   -6.9618 C   0  0  0  0  0
   -3.8631   -4.0827   -5.9947 C   0  0  0  0  0
   -3.8931   -5.0626   -4.8823 N   0  0  0  0  0
   -3.8687   -6.1652   -5.8730 C   0  0  0  0  0
   -5.1882   -5.0362   -4.1818 C   0  0  0  0  0
   -5.2718   -3.9425   -3.1347 C   0  0  0  0  0
   -4.3389   -3.8797   -2.0933 C   0  0  0  0  0
   -4.4600   -2.9150   -1.0967 C   0  0  0  0  0
   -5.5182   -2.0029   -1.1274 C   0  0  0  0  0
   -6.4698   -2.0253   -2.1609 C   0  0  0  0  0
   -6.3227   -3.0078   -3.1598 C   0  0  0  0  0
   -7.5787   -1.0468   -2.2082 C   0  0  0  0  0
   -7.3610    0.3090   -1.9136 C   0  0  0  0  0
   -8.4061    1.2388   -2.0126 C   0  0  0  0  0
   -9.6854    0.8595   -2.3841 C   0  0  0  0  0
   -9.9214   -0.4857   -2.6581 C   0  0  0  0  0
   -8.8826   -1.4249   -2.5733 C   0  0  0  0  0
  -10.7288    1.7813   -2.5094 N   0  0  0  0  0
  -10.4786    3.0530   -2.4286 C   0  0  0  0  0
   -9.1902    3.5397   -2.1826 N   0  0  0  0  0
   -8.1680    2.6702   -1.8043 C   0  0  0  0  0
   -7.1185    3.0532   -1.2951 O   0  0  0  0  0
   -8.7566    4.9236   -2.4203 C   0  0  0  0  0
   -8.7218    5.8497   -1.2006 C   0  0  0  0  0
   -8.7183    7.0734   -1.3355 O   0  0  0  0  0
   -8.6707    5.2278    0.0295 N   0  0  0  0  0
   -8.7408    5.9560    1.2550 C   0  0  0  0  0
  -10.0609    6.4715    1.7647 C   0  0  0  0  0
   -9.3803    5.3349    2.4666 C   0  0  0  0  0
  -11.6417    3.9813   -2.6294 C   0  0  0  0  0
  -11.8359    5.1406   -1.8726 C   0  0  0  0  0
  -12.9443    5.9633   -2.0958 C   0  0  0  0  0
  -13.9056    5.5991   -3.0320 C   0  0  0  0  0
  -13.7616    4.4114   -3.7464 C   0  0  0  0  0
  -12.6333    3.6090   -3.5490 C   0  0  0  0  0
   -5.4045   -5.1933   -7.1513 H   0  0  0  0  0
   -3.7941   -5.2439   -7.9145 H   0  0  0  0  0
   -4.5254   -3.2148   -5.9147 H   0  0  0  0  0
   -2.8511   -3.7162   -6.2085 H   0  0  0  0  0
   -2.8601   -6.5632   -6.0396 H   0  0  0  0  0
   -4.5381   -7.0118   -5.6868 H   0  0  0  0  0
   -5.3248   -5.9864   -3.6485 H   0  0  0  0  0
   -6.0366   -4.9558   -4.8736 H   0  0  0  0  0
   -3.5138   -4.5886   -2.0579 H   0  0  0  0  0
   -3.7343   -2.8757   -0.2901 H   0  0  0  0  0
   -5.5937   -1.2740   -0.3228 H   0  0  0  0  0
   -7.0340   -3.0438   -3.9830 H   0  0  0  0  0
   -6.3661    0.6602   -1.6454 H   0  0  0  0  0
  -10.9176   -0.8052   -2.9539 H   0  0  0  0  0
   -9.1103   -2.4655   -2.7975 H   0  0  0  0  0
   -9.4051    5.3767   -3.1763 H   0  0  0  0  0
   -7.7410    4.9099   -2.8356 H   0  0  0  0  0
   -8.2924    4.2837    0.0558 H   0  0  0  0  0
   -7.8729    6.5897    1.4232 H   0  0  0  0  0
  -10.9589    6.2544    1.1993 H   0  0  0  0  0
  -10.0680    7.4434    2.2429 H   0  0  0  0  0
   -8.9361    5.5334    3.4347 H   0  0  0  0  0
   -9.8242    4.3500    2.3744 H   0  0  0  0  0
  -11.1617    5.4164   -1.0740 H   0  0  0  0  0
  -13.0632    6.8787   -1.5205 H   0  0  0  0  0
  -14.7784    6.2284   -3.1910 H   0  0  0  0  0
  -14.5300    4.1042   -4.4517 H   0  0  0  0  0
  -12.5436    2.6794   -4.1061 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 47  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 34 35  2  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1778946

>  <PubChem CID>
54584782

>  <Formula>
C29H28N4O2

>  <Molecular Weight>
464.569000

>  <IUPAC Name>
2-[6-[3-(azetidin-1-ylmethyl)phenyl]-4-oxo-2-phenylquinazolin-3-yl]-N-cyclopropylacetamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(C1)CC2=CC=CC(=C2)C3=CC4=C(C=C3)N=C(N(C4=O)CC(=O)NC5CC5)C6=CC=CC=C6

>  <Isomeric SMILES>
C1CN(C1)CC2=CC=CC(=C2)C3=CC4=C(C=C3)N=C(N(C4=O)CC(=O)NC5CC5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C29H28N4O2/c34-27(30-24-11-12-24)19-33-28(21-7-2-1-3-8-21)31-26-13-10-23(17-25(26)29(33)35)22-9-4-6-20(16-22)18-32-14-5-15-32/h1-4,6-10,13,16-17,24H,5,11-12,14-15,18-19H2,(H,30,34)

>  <InChI Key>
BBCVGKZTYXPRDM-UHFFFAOYSA-N

