introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of prostaglandins G that is 9alpha,11alpha-epidioxy-13-trans-prostenoic acid carrying an additional hydroperoxy substituent at the 15S-position. It has a role as a human metabolite. It is a prostaglandins G, a peroxol and an olefinic compound. It is a conjugate acid of a prostaglandin G1(1-).
IUPAC name: 7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OO2)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Ring1][=C][O][O][Ring1][Branch1][O][O]
InChI: InChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/b13-12+/t15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 85.2
XLogP: 4.6
The molecule is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group. It is a triterpenoid and a triterpenyl phosphate.
IUPAC name: [(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl dihydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H]1[C@H](COP(=O)(O)O)[C@@]1(C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C@H1][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@][Ring1][=Branch2][Branch1][C][C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C30H51O4P/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-34-35(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1
Topological polar surface area: 66.8
XLogP: 9.0
The molecule is a benzoate ester and a gallate ester. It derives from a gallic acid. It is a conjugate acid of a digallate.
IUPAC name: 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
SMILES: O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
Topological polar surface area: 165.0
XLogP: 1.1
The molecule is an aminoacyl phosphate consisting of N-acetyl-L-2-aminoadipic acid having the phosphate group located at the 6-position. It derives from a L-2-aminoadipic acid. It is a conjugate acid of a N-acetyl-L-2-aminoadipate 6-phosphate(3-).
IUPAC name: (2S)-2-acetamido-6-oxo-6-phosphonooxyhexanoic acid
SMILES: CC(O)=N[C@@H](CCCC(=O)OP(=O)(O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][P][C][C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/t6-/m0/s1
Topological polar surface area: 150.0
XLogP: -1.9
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cholic acid. It derives from a cholic acid. It is a conjugate acid of a choloyl-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] (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate
SMILES: C[C@H](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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][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][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 450.0
XLogP: -1.9
The molecule is a benzene which is substituted by a 3-oxopropyl group at position 1. It has a role as a flavouring agent and a plant metabolite. It is an aldehyde and a member of benzenes. It derives from a benzene.
IUPAC name: 3-phenylpropanal
SMILES: O=CCCc1ccccc1
SELFIES: [O][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
Topological polar surface area: 17.1
XLogP: 1.3
The molecule is a member of the class of propanolamines that is propane with a hydroxy substituent at C-1 and an amino substituent at C-2, making it both a primary amine and a primary alcohol. It is a primary alcohol, a primary amine and a propanolamine.
IUPAC name: 3-aminopropan-1-ol
SMILES: NCCCO
SELFIES: [N][C][C][C][O]
InChI: InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2
Topological polar surface area: 46.2
XLogP: -1.1
The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It is a conjugate base of a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid.
IUPAC name: 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate
SMILES: O=S(=O)(O)c1cc([O-])c2c([O-])c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O-1][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)/p-2
Topological polar surface area: 196.0
XLogP: 2.1
The molecule is a 7-deazaguanine ribonucleoside obtained by formal epoxidation of the cyclohexene moiety of queuosine. It is a 7-deazaguanine ribonucleoside and an epoxide.
IUPAC name: 2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[[(1R,2R,3R,4R,5S)-3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl]amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILES: N=c1nc(O)c2c(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][C][Branch2][Ring1][Ring1][C][N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@H1][Ring1][Branch2][Ring1][Ring1][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Ring2][Ring1][Branch2][NH1][Ring2][Ring1][=N]
InChI: InChI=1S/C17H23N5O8/c18-17-20-14-6(15(28)21-17)4(1-19-7-9(25)10(26)13-12(7)30-13)2-22(14)16-11(27)8(24)5(3-23)29-16/h2,5,7-13,16,19,23-27H,1,3H2,(H3,18,20,21,28)/t5-,7-,8-,9-,10-,11-,12-,13+,16-/m1/s1
Topological polar surface area: 207.0
XLogP: -4.7
The molecule is an aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis. It derives from an aflatoxin B1.
IUPAC name: (3R,7S)-4,5-dihydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
SMILES: COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C(O)C(O)O[C@@H]1O2
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Ring1][O][=Ring1][#Branch1][C][C][C][Ring1][=Branch1][=O][C@@H1][C][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][#Branch1][O][Ring2][Ring1][Branch1]
InChI: InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13?,16?,17+/m1/s1
Topological polar surface area: 112.0
XLogP: -0.2
The molecule is a member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in industrial water systems and as a fungicide for the control of surface moulds and sapstain fungi on wood. It has a role as a fungicide and an antibacterial agent.
IUPAC name: thiocyanatomethyl thiocyanate
SMILES: N#CSCSC#N
SELFIES: [N][#C][S][C][S][C][#N]
InChI: InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2
Topological polar surface area: 98.2
XLogP: 1.7
The molecule is an aci-nitro compound that is the predominant form of ethylnitronate at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an aci-nitroethane(1-). It is a tautomer of a nitroethane.
IUPAC name: N-hydroxyethanimine oxide
SMILES: CC=[N+]([O-])O
SELFIES: [C][C][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C2H5NO2/c1-2-3(4)5/h2H,1H3,(H,4,5)
Topological polar surface area: 49.0
XLogP: -0.6
The molecule is a member of arsonic acids, a one-carbon compound and an organoarsonic acid. It is a conjugate acid of a methylarsonate(1-).
IUPAC name: methylarsonic acid
SMILES: C[As](=O)(O)O
SELFIES: [C][As][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)
Topological polar surface area: 57.5
The molecule is a monoacylglycerol 20:5 in which the acyl group specified at position 2 is (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
IUPAC name: 1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C23H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,12-13,15-16,22,24-25H,2,5,8,11,14,17-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 66.8
XLogP: 4.6
The molecule is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside. It is a glycoside, an alpha-L-fucoside and a glycosylglucose. It derives from a D-glucopyranose.
IUPAC name: (2S,3S,4R,5S,6S)-2-methyl-6-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9-,10+,11?,12-/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 5). It is an [8)-alpha-Neu5Pr-(2->]n and an amino pentasaccharide.
IUPAC name: (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(propanoylamino)oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(propanoylamino)oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(propanoylamino)oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxy-5-(propanoylamino)oxane-2-carboxylic acid
SMILES: CCC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@H](CO)[C@@H](O)[C@@H]3O[C@@](O[C@H](CO)[C@@H](O)[C@@H]4O[C@@](O[C@H](CO)[C@@H](O)[C@@H]5O[C@@](O)(C(=O)O)C[C@H](O)[C@H]5N=C(O)CC)(C(=O)O)C[C@H](O)[C@H]4N=C(O)CC)(C(=O)O)C[C@H](O)[C@H]3N=C(O)CC)(C(=O)O)C[C@H](O)[C@H]2N=C(O)CC)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][O][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][=Branch2][Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][=Branch1][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring2][#Branch1][O][C@H1][Branch1][Ring1][C][O][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][N][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][N][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch1][N][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][#Branch2][N][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch2][Ring2][O]
InChI: InChI=1S/C60H97N5O41/c1-6-31(77)61-36-21(71)11-56(97,51(87)88)102-47(36)42(83)27(17-67)98-58(53(91)92)13-23(73)38(63-33(79)8-3)49(104-58)44(85)29(19-69)100-60(55(95)96)15-25(75)40(65-35(81)10-5)50(106-60)45(86)30(20-70)101-59(54(93)94)14-24(74)39(64-34(80)9-4)48(105-59)43(84)28(18-68)99-57(52(89)90)12-22(72)37(62-32(78)7-2)46(103-57)41(82)26(76)16-66/h21-30,36-50,66-76,82-86,97H,6-20H2,1-5H3,(H,61,77)(H,62,78)(H,63,79)(H,64,80)(H,65,81)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,56+,57+,58+,59+,60+/m0/s1
Topological polar surface area: 759.0
XLogP: -11.0
The molecule is a member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens). It has a role as a mycotoxin. It is a member of isoindoles and a member of phenols.
IUPAC name: 6-hydroxy-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one
SMILES: COc1c(C)c(O)cc2c1CN=C2O
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][N][=C][Ring1][Branch1][O]
InChI: InChI=1S/C10H11NO3/c1-5-8(12)3-6-7(9(5)14-2)4-11-10(6)13/h3,12H,4H2,1-2H3,(H,11,13)
Topological polar surface area: 58.6
XLogP: 0.8
The molecule is a piperidinium ion that is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by a [3-(4-carboxybutanamido)-N-methylpiperidinio]methyl group. It has a role as a hapten. It is a piperidinium ion and a quaternary ammonium ion.
IUPAC name: 5-[[1-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-1-methylpiperidin-1-ium-3-yl]amino]-5-oxopentanoic acid
SMILES: C[N+]1(Cc2ccc(C(=O)NCCO)cc2)CCCC(N=C(O)CCCC(=O)O)C1
SELFIES: [C][N+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][N][C][C][C][C][Branch1][=C][N][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][N]
InChI: InChI=1S/C21H31N3O5/c1-24(14-16-7-9-17(10-8-16)21(29)22-11-13-25)12-3-4-18(15-24)23-19(26)5-2-6-20(27)28/h7-10,18,25H,2-6,11-15H2,1H3,(H2-,22,23,26,27,28,29)/p+1
Topological polar surface area: 116.0
XLogP: 0.0
The molecule is a sulfoxide resulting from the oxidation of the thiourea sulfur group of diafenthiuron. It has a role as a proacaricide, a proinsecticide and an oxidative phosphorylation inhibitor. It is a thiourea acaricide, a thiourea insecticide, an aromatic ether and a sulfoxide. It derives from a diafenthiuron.
IUPAC name: N'-tert-butyl-N-[4-phenoxy-2,6-di(propan-2-yl)phenyl]-1-sulfinylmethanediamine
SMILES: CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(NC(C)(C)C)=S=O
SELFIES: [C][C][Branch1][C][C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][S][N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=S][=O]
InChI: InChI=1S/C23H32N2O2S/c1-15(2)19-13-18(27-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(28-26)25-23(5,6)7/h8-16,24-25H,1-7H3
Topological polar surface area: 51.4
XLogP: 6.8
The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a tert-butyl group at the amino nitrogen and a chloro group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine.
IUPAC name: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
SMILES: CC(C)(C)Nc1nc(Cl)nc(=N)[nH]1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][=N][C][Branch1][C][Cl][=N][C][=Branch1][C][=N][NH1][Ring1][Branch2]
InChI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
Topological polar surface area: 76.7
XLogP: 2.0
The molecule is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-4 of the long-chain base. It derives from an Ins-1-P-Cer(t18:0/26:0).
IUPAC name: [(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyicosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][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][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C58H114NO17P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(62)59-44(48(63)45(61)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)43-73-77(71,72)76-57-54(69)52(67)51(66)53(68)56(57)75-58-55(70)50(65)49(64)46(42-60)74-58/h44-46,48-58,60-61,63-70H,3-43H2,1-2H3,(H,59,62)(H,71,72)/t44-,45?,46+,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1
Topological polar surface area: 306.0
XLogP: 13.3
The molecule is a beta-diketone and an aromatic ketone. It has a role as an anticoagulant. It derives from a hydride of an indane.
IUPAC name: 2-phenylindene-1,3-dione
SMILES: O=C1c2ccccc2C(=O)C1c1ccccc1
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H
Topological polar surface area: 34.1
XLogP: 2.9
The molecule is the xanthosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-triphosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a XTP(3-).
IUPAC name: [[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 286.0
XLogP: -6.2
The molecule is an organic heterotricyclic compound that is pyrido[3',2':4,5]furo[3,2-d]pyrimidine substituted at positions 2 and 4 by 3-hydroxyphenyl and morpholin-4-yl groups respectively. A dual-kinase inhibitor with anti-cancer properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor, a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a member of phenols, an organic heterotricyclic compound, a tertiary amino compound and an aromatic amine.
IUPAC name: 3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol
SMILES: Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
SELFIES: [O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
Topological polar surface area: 84.5
XLogP: 2.7
The molecule is a member of the class of pteridines that is lpteridine-4,7(3H,8H)-dione carrying additional amino, 1-hydroxypropyl and methyl substituents at positions 2, 6 and 8. It has a role as an animal metabolite. It is a member of pteridines and a secondary alcohol.
IUPAC name: 2-amino-6-(1-hydroxypropyl)-8-methyl-3H-pteridine-4,7-dione
SMILES: CCC(O)c1nc2c(O)nc(=N)[nH]c2n(C)c1=O
SELFIES: [C][C][C][Branch1][C][O][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][N][Branch1][C][C][C][Ring1][=N][=O]
InChI: InChI=1S/C10H13N5O3/c1-3-4(16)5-9(18)15(2)7-6(12-5)8(17)14-10(11)13-7/h4,16H,3H2,1-2H3,(H3,11,13,14,17)
Topological polar surface area: 120.0
XLogP: -1.1
The molecule is a disaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6' and a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy group at position 4' respectively. It is a member of chalcones, a member of resorcinols and a disaccharide derivative. It derives from a trans-chalcone.
IUPAC name: (E)-1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)/C=C/c4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][#Branch2][O][C@H1][C@H1][Branch2][Ring2][Branch1][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H32O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-9,11,18,20-29,31-37H,10H2,1H3/b7-4+/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Topological polar surface area: 236.0
XLogP: -0.1