PM050489
                    3D
 Structure written by MMmdl.
 86 86  0  0  1  0            999 V2000
   13.6137    4.7570    3.5118 Cl  0  0  0  0  0  0
    4.2874   -1.8974   -1.3238 O   0  0  0  0  0  0
   13.8676   -3.3309    0.6950 O   0  0  0  0  0  0
   11.8214    0.4808   -1.1220 O   0  0  0  0  0  0
    5.0231   -4.9833    0.5102 O   0  0  0  0  0  0
   17.4662    2.9169    2.0959 O   0  0  0  0  0  0
    3.4482   -3.9133   -1.6418 O   0  0  0  0  0  0
   18.4359    1.7583    0.3749 O   0  0  0  0  0  0
   12.1438   -1.7460   -1.1220 N   0  0  0  0  0  0
   14.8525   -1.3117    0.8189 N   0  0  0  0  0  0
   18.1975    4.0098    0.3215 N   0  0  0  0  0  0
   14.1038   -2.6550   -2.2054 C   0  0  0  0  0  0
   13.6038   -1.7460   -1.1220 C   0  0  2  0  0  0
   15.6413   -2.6201   -2.1638 C   0  0  0  0  0  0
   13.5657   -2.1181   -3.5429 C   0  0  0  0  0  0
   13.5657   -4.0655   -1.9089 C   0  0  0  0  0  0
   14.1038   -2.2296    0.2069 C   0  0  0  0  0  0
    4.8788   -0.9528   -0.4149 C   0  0  2  0  0  0
    5.0752    0.3554   -1.1220 C   0  0  2  0  0  0
    6.2101   -1.4251    0.2133 C   0  0  0  0  0  0
   11.3695   -0.6605   -1.1220 C   0  0  0  0  0  0
    4.5893    0.2372   -2.5362 C   0  0  0  0  0  0
    6.5327    0.7099   -1.1220 C   0  0  0  0  0  0
    6.0563   -2.8775    0.6246 C   0  0  0  0  0  0
    6.9339    1.9890   -1.1220 C   0  0  0  0  0  0
   15.4880   -1.4687    2.1239 C   0  0  0  0  0  0
    5.1193   -3.6760    0.0791 C   0  0  0  0  0  0
    4.2221   -3.2241   -0.9804 C   0  0  0  0  0  0
    9.9120   -1.0150   -1.1220 C   0  0  0  0  0  0
   16.4230    0.8146    1.9340 C   0  0  0  0  0  0
   16.2248   -0.4841    2.6579 C   0  0  0  0  0  0
   17.2839    1.7221    2.7619 C   0  0  2  0  0  0
    8.3914    2.3435   -1.1220 C   0  0  0  0  0  0
    5.9398    3.1124   -1.1220 C   0  0  0  0  0  0
    8.9681   -0.0629   -1.1220 C   0  0  0  0  0  0
    9.3352    1.3915   -1.1220 C   0  0  0  0  0  0
   16.6152    1.9810    4.0794 C   0  0  0  0  0  0
   15.2839    2.6311    3.8452 C   0  0  0  0  0  0
    4.0362   -5.7284   -0.1024 C   0  0  0  0  0  0
   15.1675    3.9654    3.7861 C   0  0  0  0  0  0
   18.0667    2.8118    0.8819 C   0  0  0  0  0  0
   16.3284    4.9019    3.9449 C   0  0  0  0  0  0
   11.8149   -2.7009   -1.1220 H   0  0  0  0  0  0
   15.0716   -0.3955    0.4546 H   0  0  0  0  0  0
   18.6124    4.1928   -0.5794 H   0  0  0  0  0  0
   17.8979    4.8826    0.7284 H   0  0  0  0  0  0
   13.9671   -0.7339   -1.3005 H   0  0  0  0  0  0
   16.0184   -2.9558   -1.1970 H   0  0  0  0  0  0
   16.0763   -3.2631   -2.9301 H   0  0  0  0  0  0
   16.0184   -1.6097   -2.3265 H   0  0  0  0  0  0
   12.4752   -2.0989   -3.5513 H   0  0  0  0  0  0
   13.9099   -1.0998   -3.7275 H   0  0  0  0  0  0
   13.8922   -2.7349   -4.3813 H   0  0  0  0  0  0
   12.4752   -4.0770   -1.8914 H   0  0  0  0  0  0
   13.8922   -4.7840   -2.6619 H   0  0  0  0  0  0
   13.9099   -4.4240   -0.9381 H   0  0  0  0  0  0
    4.1562   -0.7586    0.3801 H   0  0  0  0  0  0
    4.5118    1.1343   -0.6082 H   0  0  0  0  0  0
    6.4537   -0.8032    1.0756 H   0  0  0  0  0  0
    7.0333   -1.3272   -0.4955 H   0  0  0  0  0  0
    4.7320    1.1878   -3.0501 H   0  0  0  0  0  0
    5.1527   -0.5417   -3.0501 H   0  0  0  0  0  0
    3.5302   -0.0204   -2.5362 H   0  0  0  0  0  0
    7.2486   -0.0992   -1.1220 H   0  0  0  0  0  0
    6.7062   -3.2862    1.3893 H   0  0  0  0  0  0
   15.3453   -2.4040    2.6453 H   0  0  0  0  0  0
    9.6476   -2.0624   -1.1220 H   0  0  0  0  0  0
   15.4555    1.2870    1.7639 H   0  0  0  0  0  0
   16.9089    0.6265    0.9766 H   0  0  0  0  0  0
   16.6950   -0.6003    3.6235 H   0  0  0  0  0  0
   18.2513    1.2497    2.9320 H   0  0  0  0  0  0
    8.6557    3.3910   -1.1220 H   0  0  0  0  0  0
    6.4686    4.0655   -1.1220 H   0  0  0  0  0  0
    5.3142    3.0440   -2.0120 H   0  0  0  0  0  0
    5.3142    3.0440   -0.2320 H   0  0  0  0  0  0
    7.9184   -0.3182   -1.1220 H   0  0  0  0  0  0
   10.3849    1.6468   -1.1220 H   0  0  0  0  0  0
   17.2408    2.6405    4.6810 H   0  0  0  0  0  0
   16.4712    1.0373    4.6054 H   0  0  0  0  0  0
   14.4234    1.9889    3.7260 H   0  0  0  0  0  0
    4.0400   -6.7401    0.3033 H   0  0  0  0  0  0
    3.0659   -5.2670    0.0810 H   0  0  0  0  0  0
    4.2233   -5.7666   -1.1756 H   0  0  0  0  0  0
   17.2395    4.3266    4.1091 H   0  0  0  0  0  0
   16.4361    5.5033    3.0422 H   0  0  0  0  0  0
   16.1531    5.5564    4.7987 H   0  0  0  0  0  0
  1 40  1  0  0  0
  2 18  1  0  0  0
  2 28  1  0  0  0
  3 17  2  0  0  0
  4 21  2  0  0  0
  5 27  1  0  0  0
  5 39  1  0  0  0
  6 32  1  0  0  0
  6 41  1  0  0  0
  7 28  2  0  0  0
  8 41  2  0  0  0
  9 13  1  0  0  0
  9 21  1  0  0  0
  9 43  1  0  0  0
 10 17  1  0  0  0
 10 26  1  0  0  0
 10 44  1  0  0  0
 11 41  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 15  1  0  0  0
 12 16  1  0  0  0
 13 17  1  0  0  0
 13 47  1  0  0  0
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 14 50  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
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 18 19  1  0  0  0
 18 20  1  0  0  0
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 20 24  1  0  0  0
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 21 29  1  0  0  0
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 35 36  1  0  0  0
 35 76  1  0  0  0
 36 77  1  0  0  0
 37 38  1  0  0  0
 37 78  1  0  0  0
 37 79  1  0  0  0
 38 40  2  0  0  0
 38 80  1  0  0  0
 39 81  1  0  0  0
 39 82  1  0  0  0
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 40 42  1  0  0  0
 42 84  1  0  0  0
 42 85  1  0  0  0
 42 86  1  0  0  0
M  END
> <s_m_entry_id>
81

> <s_m_entry_name>
PM050489.1

> <PUBCHEM_COMPOUND_CID>
57788248

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Downloads\ADC_temp

> <s_m_Source_File>
PM050489.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgIQAAAADz7hgAYCCALABACIAiHWWAKACAAgIgAICIHIAEkJRBIAoSQeEAAA1gCKoYIAAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E,1R)-4-chloro-1-[(Z)-3-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methyl-nona-2,4,6-trienoyl]amino]-3,3-dimethyl-butanoyl]amino]allyl]pent-3-enyl] carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methyl-1-oxonona-2,4,6-trienyl]amino]-3,3-dimethyl-1-oxobutyl]amino]octa-1,6-dien-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>Z</I>,4<I>R</I>,6<I>E</I>)-7-chloro-1-[[(2<I>S</I>)-2-[[(2<I>Z</I>,4<I>Z</I>,6<I>E</I>,8<I>S</I>)-8-[(2<I>S</I>)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

> <PUBCHEM_IUPAC_NAME>
[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1Z,4R,6E)-7-chloranyl-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxidanylidene-2,3-dihydropyran-2-yl]-6-methyl-nona-2,4,6-trienoyl]amino]-3,3-dimethyl-butanoyl]amino]octa-1,6-dien-4-yl] carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid [(E,1R)-4-chloro-1-[(Z)-3-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-6-keto-5-methoxy-2,3-dihydropyran-2-yl]-6-methyl-nona-2,4,6-trienoyl]amino]-3,3-dimethyl-butanoyl]amino]allyl]pent-3-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H44ClN3O7/c1-20(19-21(2)24-16-17-25(40-7)29(38)42-24)11-8-9-13-26(36)35-27(31(4,5)6)28(37)34-18-10-12-23(41-30(33)39)15-14-22(3)32/h8-11,13-14,17-19,21,23-24,27H,12,15-16H2,1-7H3,(H2,33,39)(H,34,37)(H,35,36)/b11-8-,13-9-,18-10-,20-19+,22-14+/t21-,23+,24-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRJDJEJEUDVRKZ-HUSNLYBVSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
605.2867784

> <PUBCHEM_MOLECULAR_FORMULA>
C31H44ClN3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
606.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C=C(C)C=CC=CC(=O)NC(C(=O)NC=CCC(CC=C(C)Cl)OC(=O)N)C(C)(C)C)C1CC=C(C(=O)O1)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](/C=C(\C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)/Cl)OC(=O)N)C(C)(C)C)[C@@H]1CC=C(C(=O)O1)OC

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
605.2867784

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_BONDANNOTATIONS>
18  54  5
19  22  5
32  6  6
13  9  6

$$$$
