NMPC 1155-Isofistularin (328951)
 OpenBabel01112405513D

 82 86  0  0  1  0  0  0  0  0999 V2000
   13.6405   -1.6907    9.7945 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.9047    6.4061   -4.2013 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4434   -2.0443    4.4041 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.5880    7.3210   -0.5208 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.8803    6.4047    6.7721 Br  0  0  0  0  0  0  0  0  0  0  0  0
   18.1133    3.8311    3.7520 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.8029    1.0755    6.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2557    2.6932   -2.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6783    0.4819    9.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8302    3.6720   -4.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6741   -2.4755    6.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2374    7.8780   -1.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615    3.7665    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8719    2.1212   10.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7552    5.6714    6.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6592    1.3870    3.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623    3.6804    8.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8647    1.6990    6.9032 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.3567   -0.6229 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8160    4.0918    1.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6629    2.2530    8.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6835    0.9129    7.3159 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2260    3.7833   -2.2795 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6660   -0.1192    8.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8421    2.3268    7.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7976    4.4874   -3.5561 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3556    2.8671   -1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0176    0.0648    6.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623    4.8589   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3600    2.2775    7.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7397    2.7189   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6663   -1.2062    8.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4094    5.9050   -3.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6785   -1.1233    6.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    6.1647   -1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7442   -1.6358    6.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8848    6.6679   -2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725    3.4867    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3005    2.3343    9.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477    3.1893    2.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3341    2.8293    7.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9879    2.5416    3.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0770    4.0958    8.0707 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9750    3.4428    3.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6676    4.9511    6.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6505   -3.1333    7.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4620    8.5505   -1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3529    3.2895    3.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5767    4.4126    4.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9090    4.9534    5.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5303    5.1610    5.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3111    4.0549    4.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691   -0.5985    8.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5191    3.1203    7.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144    2.5235    8.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3755    3.2333   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3500    1.8771   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0233    4.6084   -4.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3242    0.4835    5.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5738    4.5368   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060    0.4975   10.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6889    3.9644   -3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3640    4.8963    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2248    1.7735    9.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    2.4133    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1611    3.7450    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121    2.0724    7.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6000    3.0803    6.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5074    2.1478    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4008    4.7149    8.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    5.7369    7.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4182    4.3970    6.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3005   -2.4324    7.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1629   -3.8411    7.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3066   -3.7101    6.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3069    7.9253   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5579    8.9370   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4461    9.4185   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6870    2.5614    2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5226    4.5746    4.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1934    1.3760    4.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7780    3.1433    9.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 61  1  0  0  0  0
 10 26  1  0  0  0  0
 10 62  1  0  0  0  0
 11 36  1  0  0  0  0
 11 46  1  0  0  0  0
 12 37  1  0  0  0  0
 12 47  1  0  0  0  0
 13 38  2  0  0  0  0
 14 39  2  0  0  0  0
 15 45  1  0  0  0  0
 15 50  1  0  0  0  0
 16 42  1  0  0  0  0
 16 81  1  0  0  0  0
 17 43  1  0  0  0  0
 17 82  1  0  0  0  0
 18 30  2  0  0  0  0
 19 31  2  0  0  0  0
 20 38  1  0  0  0  0
 20 40  1  0  0  0  0
 20 63  1  0  0  0  0
 21 39  1  0  0  0  0
 21 41  1  0  0  0  0
 21 64  1  0  0  0  0
 22 24  1  1  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 26  1  6  0  0  0
 23 27  1  0  0  0  0
 23 29  1  0  0  0  0
 24 32  1  0  0  0  0
 24 53  1  6  0  0  0
 25 30  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 33  1  0  0  0  0
 26 58  1  6  0  0  0
 27 31  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 34  2  0  0  0  0
 28 59  1  0  0  0  0
 29 35  2  0  0  0  0
 29 60  1  0  0  0  0
 30 39  1  0  0  0  0
 31 38  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 40 42  1  0  0  0  0
 40 65  1  0  0  0  0
 40 66  1  0  0  0  0
 41 43  1  0  0  0  0
 41 67  1  0  0  0  0
 41 68  1  0  0  0  0
 42 44  1  0  0  0  0
 42 69  1  6  0  0  0
 43 45  1  0  0  0  0
 43 70  1  1  0  0  0
 44 48  2  0  0  0  0
 44 49  1  0  0  0  0
 45 71  1  0  0  0  0
 45 72  1  0  0  0  0
 46 73  1  0  0  0  0
 46 74  1  0  0  0  0
 46 75  1  0  0  0  0
 47 76  1  0  0  0  0
 47 77  1  0  0  0  0
 47 78  1  0  0  0  0
 48 52  1  0  0  0  0
 48 79  1  0  0  0  0
 49 51  2  0  0  0  0
 49 80  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
328951

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1610

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAHAAAAAAAAAAAAAAAAQIAAAAwQIAAAAAAAAABAAAAHgBUCAABrFzhmAYyBoLQBgCoAyFyEAACCAAgIAQAiIE8CKgPNjKEsRuGeCCm1hGbuhe6/K5OIAAAEAAgBABAAAAgAEAIAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]-1-hydroxy-ethyl]phenoxy]-2-hydroxy-propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-trien-3-yl)-oxomethyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7,9-dibromo-<I>N</I>-[3-[2,6-dibromo-4-[2-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

>  <PUBCHEM_IUPAC_NAME>
7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[4-[2-[[7,9-bis(bromanyl)-8-methoxy-6-oxidanyl-1-oxa-2-azaspiro[4.5]deca-2,7,9-trien-3-yl]carbonylamino]-1-oxidanyl-ethyl]-2,6-bis(bromanyl)phenoxy]-2-oxidanyl-propyl]-7,9-bis(bromanyl)-8-methoxy-6-oxidanyl-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]-1-hydroxy-ethyl]phenoxy]-2-hydroxy-propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)

>  <PUBCHEM_IUPAC_INCHIKEY>
TURTULDFIIAPTC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
1113.69499

>  <PUBCHEM_MOLECULAR_FORMULA>
C31H30Br6N4O11

>  <PUBCHEM_MOLECULAR_WEIGHT>
1114.0

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(C2(CC(=NO2)C(=O)NCC(COC3=C(C=C(C=C3Br)C(CNC(=O)C4=NOC5(C4)C=C(C(=C(C5O)Br)OC)Br)O)Br)O)C=C1Br)O)Br

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(C2(CC(=NO2)C(=O)NCC(COC3=C(C=C(C=C3Br)C(CNC(=O)C4=NOC5(C4)C=C(C(=C(C5O)Br)OC)Br)O)Br)O)C=C1Br)O)Br

>  <PUBCHEM_CACTVS_TPSA>
210

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1107.70113

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
52

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
26  10  3
42  16  3
43  17  3
22  25  3
23  27  3
44  48  8
44  49  8
48  52  8
49  51  8
50  51  8
50  52  8
24  9  3

$$$$
