164946732
  -OEChem-08092309032D

103111  0     1  0  0  0  0  0999 V2000
    8.9774    0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -8.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180   -8.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8849    5.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    2.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967   -3.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044   -5.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -8.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5206    5.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7864    3.9345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4325   11.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646   -4.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -5.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928   -2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569   -2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442   -7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -8.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -9.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321  -10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -8.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -9.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5178    5.7163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8924    6.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133    0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000  -10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321  -11.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1336    7.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000  -11.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2875    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660  -11.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814  -10.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0811    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404    5.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903  -11.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    4.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    8.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558  -11.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9735    1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061  -11.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8716    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795    3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715    2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000  -11.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820    8.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093    8.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4568    9.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1840    9.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577   10.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    2.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8756   -4.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744   -3.4233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183   -3.4316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -4.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828   -5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -4.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -4.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3266   -5.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -1.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226   -7.0918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -6.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -2.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -1.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -6.4316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340   -7.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388   -0.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429   -1.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315   -1.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7273   -0.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3631    5.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390    6.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2409    7.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8990    1.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5031    0.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142    6.9935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660  -12.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -9.8113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942    4.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857  -12.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865  -11.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -8.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132  -12.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4121    2.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    3.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -9.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643  -11.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8234    8.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6215    8.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445   10.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7426    9.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    1.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9911   11.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9202   11.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 45  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4 38  2  0  0  0  0
  5 49  1  0  0  0  0
  5 57  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 34  1  0  0  0  0
  9 38  1  0  0  0  0
 10 37  2  0  0  0  0
 10 42  1  0  0  0  0
 11 56  1  0  0  0  0
 11102  1  0  0  0  0
 11103  1  0  0  0  0
 12 14  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 13 15  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 18  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 17 19  1  0  0  0  0
 17 68  1  0  0  0  0
 17 69  1  0  0  0  0
 18 20  1  0  0  0  0
 18 70  1  0  0  0  0
 18 71  1  0  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 20 21  1  0  0  0  0
 20 74  1  0  0  0  0
 20 75  1  0  0  0  0
 21 29  1  0  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 36  2  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 27 78  1  6  0  0  0
 28 32  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 33  1  0  0  0  0
 30 44  2  0  0  0  0
 31 35  2  0  0  0  0
 31 39  1  0  0  0  0
 32 34  2  0  0  0  0
 32 41  1  0  0  0  0
 33 35  1  0  0  0  0
 33 46  2  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 43  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 40  1  0  0  0  0
 39 43  2  0  0  0  0
 39 87  1  0  0  0  0
 40 42  1  0  0  0  0
 40 48  2  0  0  0  0
 41 52  2  0  0  0  0
 41 53  1  0  0  0  0
 42 47  2  0  0  0  0
 43 88  1  0  0  0  0
 44 50  1  0  0  0  0
 44 89  1  0  0  0  0
 45 47  1  0  0  0  0
 45 49  2  0  0  0  0
 46 51  1  0  0  0  0
 46 90  1  0  0  0  0
 47 91  1  0  0  0  0
 48 49  1  0  0  0  0
 48 92  1  0  0  0  0
 50 51  2  0  0  0  0
 50 93  1  0  0  0  0
 51 94  1  0  0  0  0
 52 54  1  0  0  0  0
 52 95  1  0  0  0  0
 53 55  2  0  0  0  0
 53 96  1  0  0  0  0
 54 56  2  0  0  0  0
 54 97  1  0  0  0  0
 55 56  1  0  0  0  0
 55 98  1  0  0  0  0
 57 99  1  0  0  0  0
 57100  1  0  0  0  0
 57101  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164946732

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAQAAAAA8eMGDBAAAAADxVAAAHgAQAAAADCzhmAYyxsNABACoAjV3VACCCAAkIgAIiAE+7MgNZjqE9ZuWOarm1jmK6ce639PO6EADAgASQADQgAYEACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
15-[2-[4-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazin-1-yl]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
15-[2-[4-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]-1-piperazinyl]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
15-[2-[4-[5-[[(6<I>a</I><I>S</I>)-8-(4-aminophenyl)-2-methoxy-11-oxo-6<I>a</I>,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazin-1-yl]ethyl]-15-azatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>13,17</SUP>]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

> <PUBCHEM_IUPAC_NAME>
15-[2-[4-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazin-1-yl]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
15-[2-[4-[5-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxidanylidene-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazin-1-yl]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
15-[2-[4-[5-[[(6aS)-8-(4-aminophenyl)-11-keto-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentyl]piperazino]ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H46N6O5/c1-56-40-26-38-39(48-28-35-25-33(29-52(35)45(38)54)30-12-14-34(47)15-13-30)27-41(40)57-23-6-2-5-16-49-17-19-50(20-18-49)21-22-51-44(53)37-11-7-9-32-24-31-8-3-4-10-36(31)43(42(32)37)46(51)55/h3-4,7-15,24,26-29,35H,2,5-6,16-23,25,47H2,1H3/t35-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OQPINPWCKSKRPT-DHUJRADRSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
762.35296859

> <PUBCHEM_MOLECULAR_FORMULA>
C46H46N6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
762.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=O)N3C=C(CC3C=N2)C4=CC=C(C=C4)N)OCCCCCN5CCN(CC5)CCN6C(=O)C7=CC=CC8=CC9=CC=CC=C9C(=C87)C6=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=O)N3C=C(C[C@H]3C=N2)C4=CC=C(C=C4)N)OCCCCCN5CCN(CC5)CCN6C(=O)C7=CC=CC8=CC9=CC=CC=C9C(=C87)C6=O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
762.35296859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
23  24  8
23  30  8
24  26  8
24  31  8
26  36  8
27  78  6
30  33  8
30  44  8
31  35  8
31  39  8
33  35  8
33  46  8
36  43  8
39  43  8
40  42  8
40  48  8
41  52  8
41  53  8
42  47  8
44  50  8
45  47  8
45  49  8
46  51  8
48  49  8
50  51  8
52  54  8
53  55  8
54  56  8
55  56  8

$$$$
