
 ML10302 scaffold, 19

 76 78  0  0  0  0  0  0  0  0999 V2000
    1.4926   -0.0603   -4.4416 C   0  0  0  0  0
    2.4186   -0.1361   -3.3653 O   0  0  0  0  0
    3.3037    0.8960   -3.2023 C   0  0  0  0  0
    3.3035    2.0641   -3.9787 C   0  0  0  0  0
    4.1947    3.1171   -3.7167 C   0  0  0  0  0
    5.1418    2.9570   -2.6912 C   0  0  0  0  0
    5.1596    1.8059   -1.9091 C   0  0  0  0  0
    4.2558    0.7692   -2.1767 C   0  0  0  0  0
    4.4075   -0.4536   -1.3574 C   0  0  0  0  0
    4.6990   -0.4352   -0.1716 O   0  0  0  0  0
    4.3592   -1.5466   -2.1556 O   0  0  0  0  0
    4.7342   -2.7855   -1.5356 C   0  0  0  0  0
    3.5679   -3.3932   -0.7405 C   0  0  0  0  0
    3.8135   -4.6939   -0.0921 N   0  0  0  0  0
    4.8692   -4.6222    0.9224 C   0  0  0  0  0
    4.9488   -5.9241    1.7158 C   0  0  0  0  0
    5.0712   -7.1633    0.8266 C   0  0  0  0  0
    4.0775   -7.1240   -0.3393 C   0  0  0  0  0
    4.0667   -5.7719   -1.0509 C   0  0  0  0  0
    6.4409   -7.3707    0.3522 N   0  0  0  0  0
    6.9307   -8.6498    0.1603 C   0  0  0  0  0
    6.2942   -9.6560    0.4471 O   0  0  0  0  0
    8.3216   -8.6909   -0.4465 C   0  0  0  0  0
    8.9025  -10.1083   -0.5217 C   0  0  0  0  0
    8.2032  -10.9894   -1.5656 C   0  0  0  0  0
    8.8081  -12.3274   -1.5839 N   0  0  0  0  0
    8.0453  -13.2245   -2.4574 C   0  0  0  0  0
    8.6535  -14.6302   -2.4545 C   0  0  0  0  0
    7.8152  -15.5771   -3.3186 C   0  0  0  0  0
    8.4187  -16.9554   -3.4256 C   0  0  0  0  0
    9.2997  -17.2630   -4.4711 C   0  0  0  0  0
    9.8493  -18.5415   -4.5817 C   0  0  0  0  0
    9.5292  -19.5223   -3.6452 C   0  0  0  0  0
    8.6636  -19.2239   -2.5945 C   0  0  0  0  0
    8.1124  -17.9455   -2.4827 C   0  0  0  0  0
    6.3025    4.1953   -2.3600 Cl  0  0  0  0  0
    4.2624    4.1926   -4.6221 N   0  0  0  0  0
    0.9150   -0.9897   -4.4508 H   0  0  0  0  0
    2.0073    0.0192   -5.4047 H   0  0  0  0  0
    0.7911    0.7675   -4.2960 H   0  0  0  0  0
    2.6151    2.1800   -4.8097 H   0  0  0  0  0
    5.8910    1.6985   -1.1107 H   0  0  0  0  0
    5.6239   -2.6338   -0.9146 H   0  0  0  0  0
    5.0251   -3.4543   -2.3516 H   0  0  0  0  0
    2.6987   -3.4839   -1.4060 H   0  0  0  0  0
    3.2355   -2.6797    0.0245 H   0  0  0  0  0
    4.6549   -3.8088    1.6266 H   0  0  0  0  0
    5.8454   -4.4122    0.4700 H   0  0  0  0  0
    5.7865   -5.8736    2.4218 H   0  0  0  0  0
    4.0348   -6.0182    2.3175 H   0  0  0  0  0
    4.8199   -8.0325    1.4476 H   0  0  0  0  0
    4.2972   -7.9161   -1.0652 H   0  0  0  0  0
    3.0702   -7.3237    0.0493 H   0  0  0  0  0
    5.0171   -5.6241   -1.5780 H   0  0  0  0  0
    3.2742   -5.7932   -1.8088 H   0  0  0  0  0
    6.9663   -6.5840   -0.0058 H   0  0  0  0  0
    8.9792   -8.0764    0.1821 H   0  0  0  0  0
    8.2890   -8.2388   -1.4444 H   0  0  0  0  0
    8.8406  -10.5814    0.4668 H   0  0  0  0  0
    9.9684  -10.0341   -0.7729 H   0  0  0  0  0
    8.3022  -10.5283   -2.5552 H   0  0  0  0  0
    7.1356  -11.0720   -1.3405 H   0  0  0  0  0
    8.7998  -12.7061   -0.6356 H   0  0  0  0  0
    8.0471  -12.8329   -3.4816 H   0  0  0  0  0
    7.0035  -13.2822   -2.1187 H   0  0  0  0  0
    8.7051  -15.0173   -1.4285 H   0  0  0  0  0
    9.6836  -14.5888   -2.8309 H   0  0  0  0  0
    7.6939  -15.1600   -4.3265 H   0  0  0  0  0
    6.8008  -15.6599   -2.9071 H   0  0  0  0  0
    9.5592  -16.5080   -5.2097 H   0  0  0  0  0
   10.5263  -18.7716   -5.4001 H   0  0  0  0  0
    9.9552  -20.5181   -3.7335 H   0  0  0  0  0
    8.4156  -19.9879   -1.8624 H   0  0  0  0  0
    7.4375  -17.7290   -1.6579 H   0  0  0  0  0
    3.3807    4.4402   -5.0586 H   0  0  0  0  0
    4.7511    5.0003   -4.2378 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 70  1  0  0  0
 32 33  2  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 34 35  2  0  0  0
 34 73  1  0  0  0
 35 74  1  0  0  0
 37 75  1  0  0  0
 37 76  1  0  0  0
M  END

>  <Chemical Name>
ML10302 scaffold, 19

>  <PubChem CID>
42618251

>  <Formula>
C28H39ClN4O4

>  <Molecular Weight>
531.094000

>  <IUPAC Name>
2-[4-[4-(3-phenylpropylamino)butanoylamino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)NC(=O)CCCNCCCC3=CC=CC=C3)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)NC(=O)CCCNCCCC3=CC=CC=C3)Cl)N

>  <InChI Std. ID>
InChI=1S/C28H39ClN4O4/c1-36-26-20-25(30)24(29)19-23(26)28(35)37-18-17-33-15-11-22(12-16-33)32-27(34)10-6-14-31-13-5-9-21-7-3-2-4-8-21/h2-4,7-8,19-20,22,31H,5-6,9-18,30H2,1H3,(H,32,34)

>  <InChI Key>
AYEILUFTEVTKGP-UHFFFAOYSA-N

