Mrv1718005031818082D          

 51 58  0  0  1  0            999 V2000
    5.9874    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5737   -2.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1321   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5766    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7486    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9059    0.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2490    1.6319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4644    1.3770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    2.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036   -0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    2.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7499    1.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    0.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190   -0.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0775    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3302    1.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  2  0  0  0  0
 27 17  1  0  0  0  0
 27 25  1  0  0  0  0
 28 15  1  6  0  0  0
 29 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  2  0  0  0  0
 30 26  1  0  0  0  0
 23 31  1  1  0  0  0
 32 28  1  0  0  0  0
 34 20  1  1  0  0  0
 34 33  1  0  0  0  0
 35 29  1  0  0  0  0
 36 18  1  0  0  0  0
 36 26  1  0  0  0  0
 37 31  2  0  0  0  0
 34 37  1  6  0  0  0
 38  3  1  0  0  0  0
 38 19  1  0  0  0  0
 38 27  1  0  0  0  0
 39 14  1  0  0  0  0
 39 29  1  0  0  0  0
 39 32  1  0  0  0  0
 40 28  1  0  0  0  0
 40 33  1  0  0  0  0
 40 35  1  0  0  0  0
 31 41  1  4  0  0  0
 42 32  2  0  0  0  0
 43 33  2  0  0  0  0
 35 44  1  6  0  0  0
 45 34  1  0  0  0  0
 45 35  1  0  0  0  0
 23 46  1  6  0  0  0
 25 47  1  6  0  0  0
 27 48  1  1  0  0  0
 28 49  1  1  0  0  0
 29 50  1  1  0  0  0
 14 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02090

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(O)N1C(=O)[C@]([H])(CC1=CC=CC=C1)N1C(=O)[C@@](O[C@@]21O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H41N5O6/c1-19(2)34(37-31(42)22-15-24-23-10-7-11-25-30(23)21(17-36-25)16-26(24)38(3)18-22)33(44)40-27(14-20-8-5-4-6-9-20)32(43)39-28(12-13-29(39)41)35(40,45)46-34/h4-11,17,19,22,24,26-29,36,41,45H,12-16,18H2,1-3H3,(H,37,42)/t22-,24-,26-,27+,28+,29?,34-,35+/m1/s1

> <INCHI_KEY>
QORNDGVFMWOSBU-IWYULNNPSA-N

> <FORMULA>
C35H41N5O6

> <MOLECULAR_WEIGHT>
627.742

> <EXACT_MASS>
627.30568406

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.62402982121127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2,10-dihydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboximidic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.5620383351421747

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.745956461730751

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7004494432821655

> <JCHEM_PKA_STRONGEST_BASIC>
8.679281665038678

> <JCHEM_POLAR_SURFACE_AREA>
141.93

> <JCHEM_REFRACTIVITY>
169.94200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2,10-dihydroxy-4-isopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02090

> <NAME>
8'-hydroxy-dihydroergocristine

> <UNII>
P4G0O1T30U

$$$$