70481560
  -OEChem-05132423052D

 70 74  0     1  0  0  0  0  0999 V2000
    8.7263    6.8805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   14.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874   12.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   12.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    5.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   14.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    4.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   11.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    8.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   10.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   10.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    9.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   12.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   12.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4022    9.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   12.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   11.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   12.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    8.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   11.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   13.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    7.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955   13.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    8.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    7.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    3.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850    1.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   10.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    6.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    5.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    7.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    6.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   10.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   10.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   10.8378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   11.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   12.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   14.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   13.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    9.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816    8.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    2.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    2.9322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    3.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    3.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    0.9584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937    2.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   11.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513   10.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008   10.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    6.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912   12.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    7.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    7.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    7.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    5.5464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    0.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7263    6.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 70  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
 16  3  1  1  0  0  0
  3 61  1  0  0  0  0
  4 20  2  0  0  0  0
  5 35  1  0  0  0  0
  5 38  1  0  0  0  0
  6 25  2  0  0  0  0
  7 38  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  2  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 38  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 32  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 33  1  0  0  0  0
 26 36  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 34  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 37  2  0  0  0  0
 34 62  1  0  0  0  0
 35 37  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70481560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAA8WIECAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCiCAhIiAImCF+bNgNZvbE8Zuecihm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-methylpiperazine-1-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-1-piperazinecarboxylic acid [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(19<I>S</I>)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-methylpiperazine-1-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-methylpiperazine-1-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(19S)-10,19-diethyl-19-oxidanyl-14,18-bis(oxidanylidene)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-methylpiperazine-1-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylpiperazine-1-carboxylic acid [(19S)-10,19-diethyl-19-hydroxy-14,18-diketo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H30N4O6.ClH/c1-4-17-18-12-16(38-27(35)31-10-8-30(3)9-11-31)6-7-22(18)29-24-19(17)14-32-23(24)13-21-20(25(32)33)15-37-26(34)28(21,36)5-2;/h6-7,12-13,36H,4-5,8-11,14-15H2,1-3H3;1H/t28-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
WGHJRBPTEIRWMF-JCOPYZAKSA-N

> <PUBCHEM_EXACT_MASS>
554.1932124

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31ClN4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
555.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCN(CC6)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCN(CC6)C.Cl

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.1932124

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  19  8
14  17  8
14  21  8
15  18  8
15  19  8
18  20  8
21  24  8
24  27  8
24  33  8
27  34  8
16  3  5
33  35  8
34  37  8
35  37  8
8  12  8
8  20  8
9  17  8
9  27  8

$$$$