NMPC 1165-Isoprosopilosine (70693912)
 OpenBabel01112405513D

120123  0  0  1  0  0  0  0  0999 V2000
   -1.0473    0.5288    0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2847   12.7740    6.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    6.2021    7.5994 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6897    1.1542    3.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0577    9.9744    3.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0474    6.1103    8.9964 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2179    7.3522    9.4758 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4919    4.6923    9.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1612    4.9594    7.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    3.9224    7.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3073    7.3694    7.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731    7.3282    9.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871    8.6251    8.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5964    8.6462    7.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    7.7492    8.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231    9.8908    6.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247    6.7629    6.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2268   10.4841    7.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    5.4389    7.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3466    9.5954    6.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    2.5872    2.8615 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9412   10.7673    2.5210 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9181    5.5060    7.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1116    9.1091    5.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    3.1107    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    0.3132    1.9475 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9854   11.8879    2.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4239   10.6754    5.0248 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3578    0.7805    0.6571 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4267    3.3261    4.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    2.2737    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3197   11.9321    4.8888 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9390   12.7703    3.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5387   11.3364    2.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    5.7368    5.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    2.9637    5.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2904   10.1960    4.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    4.7063    4.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736    3.2578    5.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017   10.3392    1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6797   10.8021    4.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0409    9.2354    2.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7764    9.7473    3.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    0.2402    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2284   10.9061    5.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9515    6.0978    9.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4696    7.4603   10.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6081    4.2317   10.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3109    8.7361    7.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    7.8897    8.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5695    9.6919    5.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1089   10.6725    7.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    6.5882    6.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    7.2108    6.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2467   11.4436    6.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4325   10.7166    8.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178    5.1110    8.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.6610    6.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2950   10.1345    6.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4876    8.7332    7.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    2.7824    2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1726   10.0731    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    6.2874    7.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
70693912

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
804

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAWAAAAAsWIAAAAAAAEAAAAAAHgAQCAAADTzhgAYCAAPAAgCAAiBCAACAAAAgAAAACIAIAAgCEAIAgQAEQAAEkACYAAOwwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,6R)-6-[10-[(8R,8aS)-6-[10-[(2S,5R,6R)-5-hydroxy-6-methyl-2-piperidyl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methyl-piperidin-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,6R)-6-[10-[(8R,8aS)-6-[10-[(2S,5R,6R)-5-hydroxy-6-methyl-2-piperidinyl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methyl-3-piperidinol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,6<I>R</I>)-6-[10-[(8<I>R</I>,8<I>a</I><I>S</I>)-6-[10-[(2<I>S</I>,5<I>R</I>,6<I>R</I>)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8<I>a</I>-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,6R)-6-[10-[(8R,8aS)-6-[10-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,6R)-6-[10-[(8R,8aS)-6-[10-[(2S,5R,6R)-6-methyl-5-oxidanyl-piperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methyl-piperidin-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,6R)-6-[10-[(8R,8aS)-6-[10-[(2S,5R,6R)-5-hydroxy-6-methyl-2-piperidyl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methyl-piperidin-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/t32-,33-,35-,36+,37-,38+,39-,40+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JOTBJXJGDRSICD-OCLHHUPTSA-N

>  <PUBCHEM_XLOGP3_AA>
10.4

>  <PUBCHEM_EXACT_MASS>
629.58592864

>  <PUBCHEM_MOLECULAR_FORMULA>
C40H75N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
630.0

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CCC(N1)CCCCCCCCCCC2C=C(CN3C2CCC3)CCCCCCCCCCC4CCC(C(N4)C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H](CC[C@H](N1)CCCCCCCCCC[C@@H]2C=C(CN3[C@H]2CCC3)CCCCCCCCCC[C@H]4CC[C@H]([C@H](N4)C)O)O

>  <PUBCHEM_CACTVS_TPSA>
67.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
629.58592864

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
45

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <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>
29  1  6
32  2  5
21  30  6
22  34  5
26  44  5
28  45  5
6  46  5
7  12  5

$$$$
