
 CHEMBL3640618

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.1356   -0.2550    1.9749 C   0  0  0  0  0
    3.1558   -0.2261    0.8315 C   0  0  0  0  0
    3.1172   -1.5175    0.0063 C   0  0  0  0  0
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    1.6610   -0.4119   -1.7788 C   0  0  0  0  0
    1.6817    0.8820   -0.9340 C   0  0  0  0  0
    2.9546    0.9887   -0.0847 C   0  0  0  0  0
    1.5403    2.1020   -1.8413 C   0  0  0  0  0
    0.2071    2.0567   -2.5702 C   0  0  0  0  0
    0.0296    0.7771   -3.4156 C   0  0  0  0  0
    0.3415   -0.5044   -2.6107 C   0  0  0  0  0
    0.2270   -1.7898   -3.4782 C   0  0  0  0  0
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    0.3209    0.5522   -6.7310 O   0  0  0  0  0
   -0.4056   -1.3082   -7.6424 O   0  0  0  0  0
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    1.4263   -2.2813   -4.2816 C   0  0  0  0  0
    2.2632   -1.4661   -5.0358 C   0  0  0  0  0
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    3.5244   -3.3935   -5.9228 C   0  0  0  0  0
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    1.6795   -3.6603   -4.3245 C   0  0  0  0  0
    4.5328   -3.9394   -6.7343 N   0  0  0  0  0
    5.1909   -3.0626   -7.7033 C   0  0  0  0  0
    4.3615   -5.3233   -7.1826 C   0  0  0  0  0
    4.4420   -0.1172    1.4503 O   0  0  0  0  0
    1.1049   -0.3624    1.6268 H   0  0  0  0  0
    2.1991    0.6618    2.5725 H   0  0  0  0  0
    2.3487   -1.0829    2.6612 H   0  0  0  0  0
    3.1963   -2.3901    0.6672 H   0  0  0  0  0
    4.0054   -1.5644   -0.6385 H   0  0  0  0  0
    0.9849   -1.7827   -0.2303 H   0  0  0  0  0
    1.9710   -2.5505   -1.4617 H   0  0  0  0  0
    2.5116   -0.3656   -2.4710 H   0  0  0  0  0
    0.8187    0.8713   -0.2547 H   0  0  0  0  0
    3.8288    1.0981   -0.7415 H   0  0  0  0  0
    2.9328    1.9061    0.5184 H   0  0  0  0  0
    2.3626    2.1415   -2.5667 H   0  0  0  0  0
    1.5921    3.0226   -1.2478 H   0  0  0  0  0
    0.1311    2.9463   -3.2055 H   0  0  0  0  0
   -0.6023    2.1320   -1.8324 H   0  0  0  0  0
    0.7315    0.8577   -4.2463 H   0  0  0  0  0
   -0.4685   -0.5835   -1.8667 H   0  0  0  0  0
    0.0820   -2.5792   -2.7230 H   0  0  0  0  0
   -0.8617   -2.4405   -5.2699 H   0  0  0  0  0
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   -2.0194    1.8113   -7.1146 H   0  0  0  0  0
   -2.5625   -0.8158   -6.7704 H   0  0  0  0  0
   -3.9785   -0.0182   -4.4517 H   0  0  0  0  0
   -3.3852   -1.1225   -3.2176 H   0  0  0  0  0
   -3.7168   -1.7200   -4.8527 H   0  0  0  0  0
    2.1463   -0.3894   -5.0545 H   0  0  0  0  0
    3.8816   -1.3045   -6.4017 H   0  0  0  0  0
    2.8441   -5.2718   -5.0748 H   0  0  0  0  0
    1.0671   -4.3497   -3.7464 H   0  0  0  0  0
    5.7024   -2.2319   -7.2055 H   0  0  0  0  0
    4.4745   -2.6729   -8.4352 H   0  0  0  0  0
    5.9676   -3.6039   -8.2557 H   0  0  0  0  0
    3.4246   -5.4450   -7.7381 H   0  0  0  0  0
    4.3864   -6.0256   -6.3432 H   0  0  0  0  0
    5.1802   -5.6260   -7.8456 H   0  0  0  0  0
    5.1147   -0.1191    0.7478 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
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 13 14  1  0  0  0
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 14 18  1  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 18 19  1  0  0  0
 18 58  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 69  1  0  0  0
 31 70  1  0  0  0
 31 71  1  0  0  0
 32 72  1  0  0  0
M  CHG  2  19   1  21  -1
M  END

>  <Chemical Name>
CHEMBL3640618

>  <PubChem CID>
58227081

>  <Formula>
C27H40N2O3

>  <Molecular Weight>
440.628000

>  <IUPAC Name>
(3R,5S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-3,13-dimethyl-17-nitro-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CCC2C(C1)CCC3C2C(CC4(C3CCC4[N+](=O)[O-])C)C5=CC=C(C=C5)N(C)C)O

>  <Isomeric SMILES>
C[C@]1(CCC2[C@H](C1)CCC3C2[C@H](C[C@]4(C3CC[C@@H]4[N+](=O)[O-])C)C5=CC=C(C=C5)N(C)C)O

>  <InChI Std. ID>
InChI=1S/C27H40N2O3/c1-26(30)14-13-20-18(15-26)7-10-21-23-11-12-24(29(31)32)27(23,2)16-22(25(20)21)17-5-8-19(9-6-17)28(3)4/h5-6,8-9,18,20-25,30H,7,10-16H2,1-4H3/t18-,20?,21?,22+,23?,24-,25?,26+,27-/m0/s1

>  <InChI Key>
LMFXDBRFRKVFFT-WSNQEUFISA-N

