introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxodecanedioic acid. It is a conjugate acid of a 3-oxodecanedioyl-CoA(5-).
IUPAC name: 10-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-8,10-dioxodecanoic acid
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C31H50N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,19,24-26,30,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/t19-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 443.0
XLogP: -4.6
The molecule is an organic disulfide that is L-685,458 in which the C-terminal amide group is coupled to a biotin moiety via a long linker containing the disulfide group. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is an organic disulfide, a polyether, a secondary alcohol, a carbamate ester and a monocarboxylic acid amide. It derives from a biotin and a L-685,458.
IUPAC name: tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[3-[2-[2-[3-[[2-[2-[2-[2-[3-[2-[2-[3-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethyldisulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILES: CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)OC(C)(C)C)C(O)=N[C@@H](Cc1ccccc1)C(O)=NCCCOCCOCCOCCCN=C(O)COCCOCCOCC(O)=NCCCOCCOCCOCCCN=C(O)CCSSCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][P][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][=C][Branch1][C][O][C][O][C][C][O][C][C][O][C][C][Branch1][C][O][=N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][=C][Branch1][C][O][C][C][S][S][C][C][N][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][=C][Branch1][C][O][N][C@@H1][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C82H130N10O20S3/c1-61(2)53-67(88-77(98)65(54-62-21-9-6-10-22-62)57-70(93)66(55-63-23-11-7-12-24-63)91-81(102)112-82(3,4)5)79(100)89-68(56-64-25-13-8-14-26-64)78(99)87-33-20-38-106-42-46-108-45-41-105-37-19-32-85-75(97)59-111-50-48-109-47-49-110-58-74(96)84-31-18-36-104-40-44-107-43-39-103-35-17-30-83-73(95)29-51-114-115-52-34-86-72(94)28-16-15-27-71-76-69(60-113-71)90-80(101)92-76/h6-14,21-26,61,65-71,76,93H,15-20,27-60H2,1-5H3,(H,83,95)(H,84,96)(H,85,97)(H,86,94)(H,87,99)(H,88,98)(H,89,100)(H,91,102)(H2,90,92,101)/t65-,66+,67+,68+,69+,70-,71+,76+/m1/s1
Topological polar surface area: 462.0
XLogP: 4.9
The molecule is a racemate comprising equimolar amounts of (R,R)- and (S,S)-pavine. It has a role as a plant metabolite. It contains a (R,R)-pavine and a (S,S)-pavine. It is a conjugate base of a pavine(1+).
IUPAC name: 4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILES: COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)N1
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Branch1][Branch1][C][Ring2][Ring1][Ring2][N][Ring1][#C]
InChI: InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3
Topological polar surface area: 49.0
XLogP: 2.8
The molecule is the (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems. It is a lipoic acid, a heterocyclic fatty acid, a thia fatty acid and a member of dithiolanes. It derives from an octanoic acid. It is an enantiomer of a (R)-lipoic acid.
IUPAC name: 5-[(3S)-dithiolan-3-yl]pentanoic acid
SMILES: O=C(O)CCCC[C@H]1CCSS1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C@H1][C][C][S][S][Ring1][Branch1]
InChI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1
Topological polar surface area: 87.9
XLogP: 1.7
The molecule is a dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 3-oxo-prop-1-en-2yl group at position 5. It has been found to occur in pheromones of insects such as aphids. It has a role as an animal metabolite, a plant metabolite and a volatile oil component. It is a dialdehyde, an olefinic compound and an iridoid monoterpenoid.
IUPAC name: (1R,2S,5S)-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde
SMILES: C=C(C=O)[C@H]1CC[C@H](C)[C@H]1C=O
SELFIES: [C][=C][Branch1][Ring1][C][=O][C@H1][C][C][C@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C][=O]
InChI: InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3/t7-,9+,10+/m0/s1
Topological polar surface area: 34.1
XLogP: 1.5
The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17R-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, a neuroprotective agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of an aspirin-triggered protectin D1(1-).
IUPAC name: (4Z,7Z,10R,11E,13E,15Z,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
SMILES: CC/C=C\C[C@@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][\C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.0
The molecule is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-stearoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 18:0(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphoserine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-2-hydroxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h21-22,26H,2-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/t21-,22+/m1/s1
Topological polar surface area: 173.0
XLogP: 3.6
The molecule is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue and a methyl group attached as positions 4 and 7 respectively. It has a role as a metabolite. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, an aromatic ether, a methyl ester and an acenoquinone. It derives from an aklavinone. It is a conjugate base of a 4-O-methylrhodomycin D(1+).
IUPAC name: methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(OC)c1C3=O
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][=O]
InChI: InChI=1S/C29H33NO11/c1-5-29(37)10-15(41-16-9-13(30)23(31)11(2)40-16)18-19(22(29)28(36)39-4)27(35)20-21(26(18)34)25(33)17-12(24(20)32)7-6-8-14(17)38-3/h6-8,11,13,15-16,22-23,31,34-35,37H,5,9-10,30H2,1-4H3/t11-,13-,15-,16-,22-,23+,29+/m0/s1
Topological polar surface area: 195.0
XLogP: 3.1
The molecule is cyclic hexaadenylate; major species at pH 7.3. It is a cyclic oligonucleotide, an organophosphate oxoanion and an adenyl ribonucleotide.
IUPAC name: (1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-8,17,26,35,44,53-hexakis(6-aminopurin-9-yl)-3,12,21,30,39,48-hexaoxido-3,12,21,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.06,10.015,19.024,28.033,37.042,46]tetrapentacontane-9,18,27,36,45,54-hexol
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)([O-])O[C@H]2[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][Ring2][=Branch2][=Branch1][C@H1][Ring2][=Branch2][=Branch2][O]
InChI: InChI=1S/C60H72N30O36P6/c61-43-25-49(73-7-67-43)85(13-79-25)55-31(91)37-19(115-55)1-109-127(97,98)122-38-20(116-56(32(38)92)86-14-80-26-44(62)68-8-74-50(26)86)2-111-129(101,102)124-40-22(118-58(34(40)94)88-16-82-28-46(64)70-10-76-52(28)88)4-113-131(105,106)126-42-24(120-60(36(42)96)90-18-84-30-48(66)72-12-78-54(30)90)6-114-132(107,108)125-41-23(119-59(35(41)95)89-17-83-29-47(65)71-11-77-53(29)89)5-112-130(103,104)123-39-21(3-110-128(99,100)121-37)117-57(33(39)93)87-15-81-27-45(63)69-9-75-51(27)87/h7-24,31-42,55-60,91-96H,1-6H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H2,61,67,73)(H2,62,68,74)(H2,63,69,75)(H2,64,70,76)(H2,65,71,77)(H2,66,72,78)/p-6/t19-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,55-,56-,57-,58-,59-,60-/m1/s1
Topological polar surface area: 946.0
XLogP: -15.8
The molecule is trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid.
IUPAC name: 2-[1-[(3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazol-4-yl]acetate
SMILES: O=C([O-])Cc1cn(C2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cn1
SELFIES: [O][=C][Branch1][C][O-1][C][C][=C][N][Branch2][Ring1][Branch2][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=N][Ring2][Ring1][C]
InChI: InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-3/t6-,8-,9-,10?/m1/s1
Topological polar surface area: 180.0
XLogP: -3.3
The molecule is a 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide that has R configuration. It is the inactive enantiomer; its (active) enantiomer is the herbicide known as dimethenamid-P; the racemate is the herbicide dimethenamid. It is an enantiomer of a dimethenamid-P.
IUPAC name: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide
SMILES: COC[C@@H](C)N(C(=O)CCl)c1c(C)csc1C
SELFIES: [C][O][C][C@@H1][Branch1][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C]
InChI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/t9-/m1/s1
Topological polar surface area: 57.8
XLogP: 2.6
The molecule is a precorrin carboxylic acid anion that is the hexaanion of precorrin-7. It is a conjugate base of a precorrin-7.
IUPAC name: 3-[(1R,2S,3S,4Z,7S,11S,17R,18R,19R)-8,13,17-tris(2-carboxylatoethyl)-2,7,18-tris(carboxylatomethyl)-1,2,7,11,12,15,17-heptamethyl-3,10,15,18,19,21-hexahydrocorrin-22-ium-3-yl]propanoate
SMILES: CC1=C(CCC(=O)[O-])C2=N[C@@]1(C)CC1=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C(=N1)/C=C1\N[C@@](C)([C@@H]3N=C(C2C)[C@](C)(CCC(=O)[O-])[C@H]3CC(=O)[O-])[C@@](C)(CC(=O)O)[C@@H]1CCC(=O)[O-]
SELFIES: [C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=N][C@@][Ring1][#Branch2][Branch1][C][C][C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][Ring2][=N][Ring1][#C][/C][=C][\N][C@@][Branch1][C][C][Branch2][Ring1][P][C@@H1][N][=C][Branch1][=Branch1][C][Ring2][Ring1][=N][C][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][Ring1][=N][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][N][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-6/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1
Topological polar surface area: 332.0
XLogP: 4.4
The molecule is an N-acylphytosphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid and a phytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion.
IUPAC name: 2-aminoethyl [(2S,3S,4R)-2-(hexadecanoylamino)-3,4-dihydroxyoctadecyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/t33-,34+,36-/m0/s1
Topological polar surface area: 151.0
XLogP: 8.4
The molecule is a duloxetine hydrochloride in which the duloxetine moiety has S configuration. It has a role as an antidepressant. It contains a (S)-duloxetine.
IUPAC name: (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochloride
SMILES: CNCC[C@H](Oc1cccc2ccccc12)c1cccs1.Cl
SELFIES: [C][N][C][C][C@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1].[Cl]
InChI: InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1
Topological polar surface area: 49.5
The molecule is a polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups. It has a role as an explosive. It is a N-nitro compound and a polycyclic cage.
IUPAC name: 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane
SMILES: O=[N+]([O-])N1C2C3N([N+](=O)[O-])C1C1N([N+](=O)[O-])C(C(N1[N+](=O)[O-])N3[N+](=O)[O-])N2[N+](=O)[O-]
SELFIES: [O][=N+1][Branch1][C][O-1][N][C][C][N][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][N][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring1][Branch1][C][Branch1][=Branch2][N][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][N][Ring2][Ring1][C][N+1][=Branch1][C][=O][O-1][N][Ring2][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H6N12O12/c19-13(20)7-1-2-8(14(21)22)5(7)6-9(15(23)24)3(11(1)17(27)28)4(10(6)16(25)26)12(2)18(29)30/h1-6H
Topological polar surface area: 294.0
XLogP: 2.8
The molecule is an azobenzene that is N,N-diethylaniline substituted at position 4 by a phenylazo group. It has a role as a dye and a mutagen. It is a member of azobenzenes, a tertiary amino compound and a substituted aniline.
IUPAC name: N,N-diethyl-4-phenyldiazenylaniline
SMILES: CCN(CC)c1ccc(N=Nc2ccccc2)cc1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C16H19N3/c1-3-19(4-2)16-12-10-15(11-13-16)18-17-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
Topological polar surface area: 28.0
XLogP: 5.3
The molecule is an organic cation that is phenoxazin-5-ium substituted by methyl, amino and diethylamino groups at positions 2, 3 and 7 respectively. The tetrachlorozincate salt salt is the histological dye 'brilliant cresyl blue'.
IUPAC name: (7-amino-8-methylphenoxazin-3-ylidene)-diethylazanium
SMILES: CCN(CC)c1ccc2nc3cc(C)c(=[NH2+])cc-3oc2c1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][N][=C][C][=C][Branch1][C][C][C][=Branch1][C][=NH2+1][C][=C][Ring1][Branch2][O][C][Ring1][N][=C][Ring1][S]
InChI: InChI=1S/C17H19N3O/c1-4-20(5-2)12-6-7-14-16(9-12)21-17-10-13(18)11(3)8-15(17)19-14/h6-10,18H,4-5H2,1-3H3/p+1
Topological polar surface area: 50.6
XLogP: 1.9
The molecule is a tricarboxylic acid monoanion. It is a conjugate base of a homoisocitric acid. It is a conjugate acid of a homoisocitrate(2-).
IUPAC name: hydron;1-hydroxybutane-1,2,4-tricarboxylate
SMILES: O=C([O-])CCC(C(=O)O)C(O)C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-1
Topological polar surface area: 141.0
The molecule is a glycosylglucose consisting of an alpha-L-arabinopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-arabinopyranose and a beta-D-glucose.
IUPAC name: (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,4,5-triol
SMILES: OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][P][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10+,11-/m0/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is an amino dicarboxylic acid that is adipic acid in which one of the hydrogens at position 3 is replaced by an amino group. It is a beta-amino acid, an amino dicarboxylic acid and a gamma-amino acid. It derives from an adipic acid.
IUPAC name: 3-aminohexanedioic acid
SMILES: NC(CCC(=O)O)CC(=O)O
SELFIES: [N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
Topological polar surface area: 101.0
XLogP: -3.6
The molecule is an L-cysteine thioether that is S-(2E,6E)-farnesyl-L-cysteine bearing a hydroxy substituent on the pro-Z-methyl group at the 12-position. It derives from a S-farnesyl-L-cysteine.
IUPAC name: (2R)-2-amino-3-[(2E,6E,10Z)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILES: C/C(=C/CC/C(C)=C/CC/C(C)=C/CSC[C@H](N)C(=O)O)CO
SELFIES: [C][/C][=Branch2][Ring1][N][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][O]
InChI: InChI=1S/C18H31NO3S/c1-14(7-5-9-16(3)12-20)6-4-8-15(2)10-11-23-13-17(19)18(21)22/h6,9-10,17,20H,4-5,7-8,11-13,19H2,1-3H3,(H,21,22)/b14-6+,15-10+,16-9-/t17-/m0/s1
Topological polar surface area: 109.0
XLogP: 1.2
The molecule is the 1,2-cyclic phosphate derived from glycerol. It derives from a glycerol. It is a conjugate acid of a glycerol 1,2-cyclic phosphate(1-).
IUPAC name: (2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methanol
SMILES: O=P1(O)OCC(CO)O1
SELFIES: [O][=P][Branch1][C][O][O][C][C][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)
Topological polar surface area: 76.0
XLogP: -1.9
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.8