Compound 123
  CheckMol                        TMF02:r0:m0
MF=C22H19N3O4 MW=389.41
 29 34  0 13  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.7650   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    2.2715   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    0.0353   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    3.0365   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0247   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.7886   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -1.4476   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310    2.3068   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.0588   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -2.1773   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2374    3.0718   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320    0.8239   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2374   -1.4241   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.2488   -3.6250   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8384    0.0942   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5438    2.3303   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.3555   -2.4127   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.7435   -3.7662   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.3778   -4.8255   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1448    0.8592   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8502    3.0954   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.3672   -5.1197   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.0016   -6.1789   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.5807    0.4119   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1566    2.3657   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.4963   -6.3202   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -11.4752    1.6359   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5925    2.8364   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  1  0  0
  2  4  1  0  1  0  0
  3  5  1  0  1  0  0
  3  6  1  0  0  0  0
  4  7  1  1  2  0  0
  4  8  1  0  1  0  0
  5  9  1  0  1  0  0
  7 10  1  0  1  0  0
  8 11  1  0  1  0  0
  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 10 14  1  0  1  0  0
 11 15 01  0  1  0  0
 13 16 02  0  1  0  0
 13 17 01  0  1  0  0
 14 18 01  0  1  0  0
 15 19 02  0  2  0  0
 15 20 01  0  1  0  0
 16 21 01  0  1  0  0
 17 22 02  0  1  0  0
 19 23 01  0  1  0  0
 20 24 02  0  1  0  0
 21 25  1  0  1  0  0
 21 26 02  0  2  0  0
 23 27 02  0  1  0  0
 25 28  1  0  1  0  0
 26 29  1  0  1  0  0
  7  9  1  0  1  0  0
 11 14 02  0  2  0  0
 18 19 01  0  1  0  0
 22 26 01  0  1  0  0
 24 27 01  0  1  0  0
 28 29  1  0  1  0  0
M  END

2D Structure

Tadalafil

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Chemical Name - Tadalafil
Mol Weight - 389.41
Smiles - CN(CC(N([C@@H]1Cc2c3[nH]c4c2cccc4)[C@@H]3c(cc2)cc3c2OCO3)=O)C1=O

Property Name	Property Value
Mol Name	Tadalafil
Molweight	389.41
Monoisotopic Mass	389.137557
Clogp	2.396
Clogs	-3.61
H Acceptors	7
H Donors	1
Total Surface Area	271.33
Relative Psa	0.24756
Polar Surface Area	74.87
Druglikeness	6.7598
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.37931
Molecular Flexibility	0.17838
Molecular Complexity	0.97829
Fragments	1
Non H Atoms	29
Non Ch Atoms	7
Electronegative Atoms	7
Stereo Centers	2
Rotatable Bonds	1
Rings Closures	6
Small Rings	6
Aromatic Rings	3
Aromatic Atoms	15
Sp3 Atoms	8
Amides	2
Aromatic Nitrogens	1
Smiles	CN(CC(N([C@@H]1Cc2c3[nH]c4c2cccc4)[C@@H]3c(cc2)cc3c2OCO3)=O)C1=O
InChIKey	InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
InChI	WOXKDUGGOYFFRN-IIBYNOLFSA-N

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1 — Tadalafil | 2 — Tadalafil