
 CHEMBL2182037

 69 73  0  0  0  0  0  0  0  0999 V2000
    1.4274   -0.6526    0.1243 C   0  0  0  0  0
    2.8932   -0.5058    0.2283 C   0  0  0  0  0
    3.7453    0.4220   -0.3389 C   0  0  0  0  0
    5.0184    0.0229    0.0752 N   0  0  0  0  0
    4.9120   -1.1654    0.7239 N   0  0  0  0  0
    3.6298   -1.4597    0.8693 N   0  0  0  0  0
    6.2679    0.6916   -0.0012 C   0  0  0  0  0
    6.3531    2.0637   -0.2450 C   0  0  0  0  0
    7.6051    2.6741   -0.3951 C   0  0  0  0  0
    8.8044    1.9496   -0.2788 C   0  0  0  0  0
    8.6933    0.5879    0.0503 C   0  0  0  0  0
    7.4472   -0.0367    0.1894 C   0  0  0  0  0
   10.1207    2.5870   -0.5244 C   0  0  0  0  0
   10.3598    3.9375   -0.2254 C   0  0  0  0  0
   11.5851    4.5495   -0.5225 C   0  0  0  0  0
   12.6352    3.8379   -1.1195 C   0  0  0  0  0
   12.4126    2.4791   -1.3836 C   0  0  0  0  0
   11.1814    1.8717   -1.1045 C   0  0  0  0  0
   13.9607    4.5250   -1.4577 C   0  0  0  0  0
   14.5958    4.2288   -2.8182 C   0  0  0  0  0
   13.9066    5.5384   -2.6086 C   0  0  0  0  0
   14.8975    4.8442   -0.3080 C   0  0  0  0  0
   15.6436    5.8126   -0.3534 O   0  0  0  0  0
   14.9085    3.9337    0.7522 N   0  0  0  0  0
   15.5486    4.2613    2.2429 S   0  0  0  0  0
   14.8917    5.4333    2.7730 O   0  0  0  0  0
   15.4908    2.9985    2.9544 O   0  0  0  0  0
   17.2631    4.6245    1.9076 C   0  0  0  0  0
    3.3382    1.4583   -1.1728 N   0  0  0  0  0
    4.0369    1.7492   -2.3784 C   0  0  0  0  0
    4.8685    0.9790   -2.8157 O   0  0  0  0  0
    3.5962    2.9018   -2.9199 O   0  0  0  0  0
    4.2128    3.2748   -4.1687 C   0  0  0  0  0
    3.2174    4.1852   -4.8910 C   0  0  0  0  0
    5.5631    3.9273   -3.9227 C   0  0  0  0  0
    6.7328    3.1584   -4.0586 C   0  0  0  0  0
    7.9935    3.7157   -3.8355 C   0  0  0  0  0
    8.1090    5.0552   -3.4796 C   0  0  0  0  0
    6.9629    5.8333   -3.3377 C   0  0  0  0  0
    5.6985    5.2727   -3.5473 C   0  0  0  0  0
    1.1105   -1.6480    0.4515 H   0  0  0  0  0
    1.0995   -0.5238   -0.9126 H   0  0  0  0  0
    0.9207    0.0909    0.7457 H   0  0  0  0  0
    5.4791    2.7029   -0.3089 H   0  0  0  0  0
    7.6253    3.7354   -0.6369 H   0  0  0  0  0
    9.5845   -0.0196    0.1981 H   0  0  0  0  0
    7.4269   -1.1020    0.4166 H   0  0  0  0  0
    9.5915    4.5452    0.2484 H   0  0  0  0  0
   11.7156    5.6044   -0.2827 H   0  0  0  0  0
   13.1978    1.8759   -1.8362 H   0  0  0  0  0
   11.0604    0.8247   -1.3760 H   0  0  0  0  0
   14.1205    3.5264   -3.4942 H   0  0  0  0  0
   15.6784    4.2352   -2.8944 H   0  0  0  0  0
   14.5230    6.4298   -2.5467 H   0  0  0  0  0
   12.9613    5.7052   -3.1131 H   0  0  0  0  0
   14.2900    3.1280    0.7549 H   0  0  0  0  0
   17.6617    3.8709    1.2270 H   0  0  0  0  0
   17.8045    4.5878    2.8559 H   0  0  0  0  0
   17.3460    5.6260    1.4835 H   0  0  0  0  0
    2.4435    1.9056   -1.0349 H   0  0  0  0  0
    4.3390    2.3861   -4.8020 H   0  0  0  0  0
    2.9120    5.0324   -4.2667 H   0  0  0  0  0
    2.2981    3.6319   -5.1132 H   0  0  0  0  0
    3.6278    4.5696   -5.8301 H   0  0  0  0  0
    6.6779    2.1072   -4.3389 H   0  0  0  0  0
    8.8855    3.1011   -3.9355 H   0  0  0  0  0
    9.0916    5.4897   -3.3126 H   0  0  0  0  0
    7.0545    6.8833   -3.0684 H   0  0  0  0  0
    4.8289    5.9138   -3.4249 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 65  1  0  0  0
 37 38  2  0  0  0
 37 66  1  0  0  0
 38 39  1  0  0  0
 38 67  1  0  0  0
 39 40  2  0  0  0
 39 68  1  0  0  0
 40 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182037

>  <PubChem CID>
71450322

>  <Formula>
C29H29N5O5S

>  <Molecular Weight>
559.641000

>  <IUPAC Name>
[(1R)-1-phenylethyl] N-[5-methyl-3-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N(N=N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4(CC4)C(=O)NS(=O)(=O)C)NC(=O)OC(C)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(N(N=N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4(CC4)C(=O)NS(=O)(=O)C)NC(=O)O[C@H](C)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H29N5O5S/c1-19-26(30-28(36)39-20(2)21-7-5-4-6-8-21)34(33-31-19)25-15-11-23(12-16-25)22-9-13-24(14-10-22)29(17-18-29)27(35)32-40(3,37)38/h4-16,20H,17-18H2,1-3H3,(H,30,36)(H,32,35)/t20-/m1/s1

>  <InChI Key>
FJLBJDCQCPHBIU-HXUWFJFHSA-N

