Mrv0541 08301319012D          

 54 61  0  0  0  0            999 V2000
   12.7838   -3.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838   -0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3549   -2.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128   -0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2128   -2.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9273   -2.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273   -1.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6418   -0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6418   -2.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3562   -2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3562   -1.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7838    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128    1.3869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9273    1.7994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550    3.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3307   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8003   -0.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6253   -0.1526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6253    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6295    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9890   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8326    1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6418   -3.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273   -0.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8801    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3091   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3091    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0234    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946    1.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1657    1.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3091    2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8801   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 15  1  0  0  0  0
  5  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 15 35  1  1  0  0  0
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 14 37  1  1  0  0  0
 38 37  1  0  0  0  0
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 46 53  2  0  0  0  0
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 48 49  1  0  0  0  0
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 20 54  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01135

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C(O)C(O)=C(C)C(OC(C)=O)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C38H43N3O11S/c1-15-9-19-10-21-36(47)41-22-13-51-37(48)38(20-12-24(49-5)23(43)11-18(20)7-8-39-38)14-53-35(29(41)28(40(21)4)25(19)32(46)33(15)50-6)27-26(22)31(45)30(44)16(2)34(27)52-17(3)42/h9,11-12,21-22,28-29,35-36,39,43-47H,7-8,10,13-14H2,1-6H3/t21-,22-,28+,29+,35+,36-,38+/m0/s1

> <INCHI_KEY>
WMQKTHWOQUOPDO-BUURXMNCSA-N

> <FORMULA>
C38H43N3O11S

> <MOLECULAR_WEIGHT>
749.827

> <EXACT_MASS>
749.261829923

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5919373478662787

> <JCHEM_AVERAGE_POLARIZABILITY>
76.36675467917934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,11S,12S,14R,23R)-5,6',12,16,17-pentahydroxy-6,7'-dimethoxy-7,18,27-trimethyl-24-oxo-3',4'-dihydro-2'H-25-oxa-21-thia-13,27-diazaspiro[hexacyclo[12.6.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,20}]heptacosane-23,1'-isoquinoline]-4,6,8,15,17,19-hexaen-19-yl acetate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
3.7913038438625355

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.346378500042647

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.618278595383666

> <JCHEM_PKA_STRONGEST_BASIC>
7.20807935861249

> <JCHEM_POLAR_SURFACE_AREA>
190.71999999999997

> <JCHEM_REFRACTIVITY>
195.11589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01135

> <NAME>
Trabectedin metabolite M9

$$$$