introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic cation that is the conjugate acid of 13-dihydrodaunorubicin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 13-dihydrodaunorubicin.
IUPAC name: [(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]azanium
SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][O][C][C@@H1][Ring1][#C][O][C@H1][C][C@H1][Branch1][C][NH3+1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2]
InChI: InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1
Topological polar surface area: 191.0
XLogP: 1.8
The molecule is the cationic form of BoBo-3, a symmetrical cyanine dye. It has a role as a fluorochrome. It is a cyanine dye and an organic cation.
IUPAC name: 3-[dimethyl-[3-[4-[(E,3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]pyridin-1-ium-1-yl]propyl]azanium
SMILES: CN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]3ccc(C=CC=C4Sc5ccccc5N4C)cc3)cc2)Sc2ccccc21
SELFIES: [C][N][C][=Branch2][=Branch1][Ring2][=C][C][=C][C][=C][C][=N+1][Branch2][Branch1][Branch1][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N+1][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring2][Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][Ring2]
InChI: InChI=1S/C45H58N6S2/c1-46-40-18-7-9-20-42(40)52-44(46)22-11-16-38-24-30-48(31-25-38)28-13-34-50(3,4)36-15-37-51(5,6)35-14-29-49-32-26-39(27-33-49)17-12-23-45-47(2)41-19-8-10-21-43(41)53-45/h7-12,16-27,30-33H,13-15,28-29,34-37H2,1-6H3/q+4
Topological polar surface area: 64.8
XLogP: 9.0
The molecule is a linear amino trisaccharide conmprised of two (1->3)-linked beta-D-galactose residues linked (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19+,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is a cyclic tripyrrole derivative that consists of three isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines. It is a conjugate acid of a subphthalocyaninate(2-).
IUPAC name: 2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene
SMILES: c1ccc2c(c1)-c1nc-2[nH]c2nc(nc3[nH]c(n1)c1ccccc31)-c1ccccc1-2
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][=C][Ring1][=Branch1][NH1][C][=N][C][=Branch2][Ring1][Ring2][=N][C][NH1][C][Branch1][Ring2][N][=Ring1][N][=C][C][=C][C][=C][C][=Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C24H14N6/c1-2-8-14-13(7-1)19-25-20(14)29-22-17-11-5-6-12-18(17)24(27-22)30-23-16-10-4-3-9-15(16)21(26-23)28-19/h1-12H,(H2,25,26,27,28,29,30)
Topological polar surface area: 83.1
XLogP: 5.0
The molecule is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-13-methyltetradecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite, an antineoplastic agent and a platelet aggregation inhibitor. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.
IUPAC name: 3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
SMILES: CC(C)CCCCCCCCC[C@@H]1CC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(=O)O1
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][Ring2][Branch1][=N]
InChI: InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
Topological polar surface area: 305.0
XLogP: 8.8
The molecule is the trihydrate of the acetic acid salt of desmopressin. An antidiuretic, it increases urine concentration and decreases urine production, and is used to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It contains a desmopressin acetate (anhydrous).
IUPAC name: acetic acid;(2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide;trihydrate
SMILES: CC(=O)O.N=C(O)CC[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(O)=N[C@H](CCCNC(=N)N)C(O)=NCC(=N)O)N=C(O)[C@H](CC(=N)O)N=C1O.O.O.O
SELFIES: [C][C][=Branch1][C][=O][O].[N][=C][Branch1][C][O][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C][C][S][S][C][C@@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Ring2][=Branch1][Ring2][O].[O].[O].[O]
InChI: InChI=1S/C46H64N14O12S2.C2H4O2.3H2O/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25;1-2(3)4;;;/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52);1H3,(H,3,4);3*1H2/t28-,29+,30+,31+,32+,33+,34+;;;;/m1..../s1
Topological polar surface area: 529.0
The molecule is a member of the class of isoxazoles carrying phenyl, 2-aminopyrimidin-4-yl and methyl substituents at positions 3, 4 and 5 respectively. It is a member of isoxazoles and an aminopyrimidine.
IUPAC name: 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-amine
SMILES: Cc1onc(-c2ccccc2)c1-c1cc[nH]c(=N)n1
SELFIES: [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][=C][NH1][C][=Branch1][C][=N][N][=Ring1][#Branch1]
InChI: InChI=1S/C14H12N4O/c1-9-12(11-7-8-16-14(15)17-11)13(18-19-9)10-5-3-2-4-6-10/h2-8H,1H3,(H2,15,16,17)
Topological polar surface area: 77.8
XLogP: 2.0
The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and a tetracosanoic acid.
IUPAC name: [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h21,28,48H,6-20,22-27,29-47H2,1-5H3/b28-21-/t48-/m1/s1
Topological polar surface area: 111.0
XLogP: 17.9
The molecule is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of 16-(beta-D-glucopyranosyloxy)hexadecanoic acid. The major species at pH 7.3. It is a conjugate base of a 16-(beta-D-glucopyranosyloxy)hexadecanoic acid.
IUPAC name: 16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate
SMILES: O=C([O-])CCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C22H42O8/c23-16-17-19(26)20(27)21(28)22(30-17)29-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(24)25/h17,19-23,26-28H,1-16H2,(H,24,25)/p-1/t17-,19-,20+,21-,22-/m1/s1
Topological polar surface area: 140.0
XLogP: 4.6
The molecule is an indole alkaloid that is 1,3-dihydro-2H-indol-2-one substituted by a methoxy(phenyl)methylidene group at position 3 (the 3E stereoisomer). Isolated from Isatis costata, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, a member of indolones and an enol ether.
IUPAC name: (3E)-3-[methoxy(phenyl)methylidene]-1H-indol-2-one
SMILES: CO/C(=C1/C(O)=Nc2ccccc21)c1ccccc1
SELFIES: [C][O][/C][=Branch1][P][=C][/C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H13NO2/c1-19-15(11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)17-16(14)18/h2-10H,1H3,(H,17,18)/b15-14+
Topological polar surface area: 38.3
XLogP: 2.7
The molecule is a spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton. One of the two active ingredients of spinosad. It has a role as a pediculicide. It is a spinosyn and a spinosyn insecticide.
IUPAC name: (1S,2S,5R,7S,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-4,14-dimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C(C)[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
SELFIES: [C][C][C@H1][C][C][C][C@H1][Branch2][Ring1][Ring2][O][C@H1][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@@H1][Branch1][C][C][O][Ring1][#Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@@H1][C@@H1][Branch2][Ring2][#Branch2][C][=C][Branch1][C][C][C@@H1][C][C@@H1][Branch2][Ring1][#Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Ring1][O][O][C][C][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1][C@@H1][Ring2][Ring1][O][C][C][=Branch1][C][=O][O][Ring2][Branch1][Ring1]
InChI: InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
Topological polar surface area: 111.0
XLogP: 4.8
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-phenyloctanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-8-phenyloctanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCc1ccccc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C38H67NO9/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-31(41)34(43)30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)39-33(42)26-21-15-12-13-17-22-29-23-18-16-19-24-29/h16,18-19,23-24,30-32,34-38,40-41,43-46H,2-15,17,20-22,25-28H2,1H3,(H,39,42)/t30-,31+,32+,34-,35-,36-,37+,38-/m0/s1
Topological polar surface area: 169.0
XLogP: 7.7
The molecule is a C19 straight-chain fatty acid of plant or bacterial origin. An intermediate in the biodegradation of n-icosane, it has been shown to inhibit cancer growth. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a nonadecanoate.
IUPAC name: nonadecanoic acid
SMILES: CCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)
Topological polar surface area: 37.3
XLogP: 8.0
The molecule is an alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-Rhap-(1->2)-[alpha-L-Rhap-(1->2)-alpha-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)]-alpha-L-Rhap-(1->2)-alpha-L-Rhap moiety attached at the 1-position and an alpha-L-Rhap residue at the 3-position. It derives from a D-glucitol.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-[(2S,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexoxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@H]3[C@H](OC[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H](O)CO)O[C@@H](C)[C@H](O)[C@H]3O)O[C@H]2C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch2][Ring1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch2][Branch1][N][O][C@H1][C@H1][Branch2][Ring2][Branch2][O][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][O][C@H1][Ring2][Branch1][C][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=N][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C50H87NO36/c1-11-22(58)29(65)34(70)45(75-11)83-39(26(62)17(56)7-52)18(57)10-74-48-41(32(68)25(61)14(4)78-48)87-49-43(86-47-36(72)31(67)24(60)13(3)77-47)37(73)38(15(5)79-49)82-44-21(51-16(6)55)40(28(64)20(9-54)80-44)84-50-42(33(69)27(63)19(8-53)81-50)85-46-35(71)30(66)23(59)12(2)76-46/h11-15,17-50,52-54,56-73H,7-10H2,1-6H3,(H,51,55)/t11-,12-,13-,14-,15-,17+,18-,19+,20+,21+,22-,23-,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48+,49-,50+/m0/s1
Topological polar surface area: 583.0
XLogP: -12.3
The molecule is an alkene that is 1-nonene substituted by methyl groups at positions 4, 6 and 8 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a 1-nonene.
IUPAC name: 4,6,8-trimethylnon-1-ene
SMILES: C=CCC(C)CC(C)CC(C)C
SELFIES: [C][=C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C12H24/c1-6-7-11(4)9-12(5)8-10(2)3/h6,10-12H,1,7-9H2,2-5H3
Topological polar surface area: 0.0
XLogP: 5.3
The molecule is an amino monosaccharide obtained by replacement of the 8-hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid by an amino group. It is a carbohydrate acid derivative and an amino monosaccharide. It is a tautomer of an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid zwitterion.
IUPAC name: (2R,4R,5R,6R)-6-[(1R)-2-amino-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: NC[C@@H](O)[C@H]1O[C@@](O)(C(=O)O)C[C@@H](O)[C@H]1O
SELFIES: [N][C][C@@H1][Branch1][C][O][C@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C8H15NO7/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,10-12,15H,1-2,9H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1
Topological polar surface area: 154.0
XLogP: -5.4
The molecule is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and perfluoro-2-hydroxypropan-2-yl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone.
IUPAC name: (2S,3S,4S)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILES: CO[C@@H]1C(=O)CC[C@H](C(O)(C(F)(F)F)C(F)(F)F)[C@H]1/C(C)=C/CCC(C)C
SELFIES: [C][O][C@@H1][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring1][P][/C][Branch1][C][C][=C][/C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1
Topological polar surface area: 46.5
XLogP: 5.2
The molecule is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is acetyl. A synthetic modification of the natural ganglioside GM2.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(C)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][=N][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring2][N][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][#Branch1][O][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C51H89N3O26/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(62)28(52-25(2)59)24-73-48-41(69)40(68)43(33(22-57)75-48)77-49-42(70)46(44(34(23-58)76-49)78-47-36(54-27(4)61)39(67)38(66)32(21-56)74-47)80-51(50(71)72)19-30(63)35(53-26(3)60)45(79-51)37(65)31(64)20-55/h17-18,28-49,55-58,62-70H,5-16,19-24H2,1-4H3,(H,52,59)(H,53,60)(H,54,61)(H,71,72)/b18-17+/t28-,29+,30-,31+,32+,33+,34+,35+,36+,37+,38-,39+,40+,41+,42+,43+,44-,45+,46+,47-,48+,49-,51-/m0/s1
Topological polar surface area: 461.0
XLogP: -2.8
The molecule is a spiro-epoxide with potent cytotoxic activity against human tumour cells. It is isolated from Pseudomonas sp. no.2663. It has a role as an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a secondary alcohol, a monocarboxylic acid amide and a spiro-epoxide.
IUPAC name: [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILES: CC(=O)O[C@@H](C)/C=C\C(O)=N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)[C@H](O)[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][/C][=C][\C][Branch1][C][O][=N][C@@H1][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][P][C][/C][=C][Branch1][C][C][/C][=C][/C@H1][O][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][Branch1][C][O][Ring1][Ring1][C@@H1][Ring1][O][O][O][C@@H1][Ring2][Ring1][=Branch2][C]
InChI: InChI=1S/C27H41NO9/c1-15(8-11-22-24(31)27(14-34-27)25(32)26(6,33)37-22)7-10-21-16(2)13-20(18(4)36-21)28-23(30)12-9-17(3)35-19(5)29/h7-9,11-12,16-18,20-22,24-25,31-33H,10,13-14H2,1-6H3,(H,28,30)/b11-8+,12-9-,15-7+/t16-,17-,18+,20+,21-,22+,24+,25-,26-,27+/m0/s1
Topological polar surface area: 147.0
XLogP: 1.1