60189409
  -OEChem-04262407002D

 54 58  0     1  0  0  0  0  0999 V2000
    4.5969    0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -4.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544    3.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2397   -0.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -2.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -2.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1859   -1.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2397   -2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -2.7280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9505    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -3.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8360    0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9224    3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6505    4.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -3.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -0.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -2.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -3.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889   -3.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -0.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -2.1427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    1.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   -2.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4414   -3.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -4.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    0.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613   -1.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3741    0.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9180   -4.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3323    2.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    2.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    4.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    4.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6481    5.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305    4.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 47  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  1  0  0  0
  7 14  1  0  0  0  0
  7 30  1  1  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  1  6  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60189409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAGAAAAWAAAAA8YIAAAAAAAFixQAAAHgAQCAAADSzhmAYyxoPABgCIAiVSUACCCAAhIgAIiIEObIgONjLE8ZuEcChk1hHY6Aew0PIOiAADAAACAAAQAAYAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>a</I><I>S</I>,4<I>S</I>,9<I>b</I><I>S</I>)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3<I>a</I>,4,5,9<I>b</I>-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone

> <PUBCHEM_IUPAC_NAME>
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3aS,4S,9bS)-8-(3-methoxyphenyl)-4-methylol-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O3/c1-28-17-4-2-3-15(11-17)16-7-8-20-19(12-16)22-18(21(13-26)24-20)9-10-25(22)23(27)14-5-6-14/h2-4,7-8,11-12,14,18,21-22,24,26H,5-6,9-10,13H2,1H3/t18-,21+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WTDKBUHNBUIAHQ-BWAGFHJFSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
378.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C2=CC3=C(C=C2)NC(C4C3N(CC4)C(=O)C5CC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2=CC3=C(C=C2)N[C@@H]([C@H]4[C@@H]3N(CC4)C(=O)C5CC5)CO

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
14  16  8
14  18  8
16  19  8
18  20  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  29  5
7  30  5
9  17  6

$$$$