 | | H1R | | Name: | (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one | | Formula: | C24 H27 F2 N O3 | | SMILES: | COc1cc2C[CH](CC3(F)CCN(CC3)Cc4cccc(F)c4)C(=O)c2cc1OC | | InChi: | InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1 | | Definition date: | 2020-10-20 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | (2~{S})-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one |
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 | | 07F | | Name: | 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one | | Formula: | C26 H23 F N2 O2 | | SMILES: | Fc1cccc(C2=NC(C)=C(Cc3ccccc3)C(=O)N2CCc2ccccc2)c1O | | InChi: | InChI=1S/C26H23FN2O2/c1-18-22(17-20-11-6-3-7-12-20)26(31)29(16-15-19-9-4-2-5-10-19)25(28-18)21-13-8-14-23(27)24(21)30/h2-14,30H,15-17H2,1H3 | | Definition date: | 2021-06-04 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one |
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 | | 2IO | | Name: | (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione | | Formula: | C12 H22 N2 O2 | | SMILES: | CC(C)C[CH]1NC(=O)[CH](CC(C)C)NC1=O | | InChi: | InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t9-,10-/m0/s1 | | Synonyms: | cyclo(L-Leu-L-Leu) | | Definition date: | 2021-06-17 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | (3~{S},6~{S})-3,6-bis(2-methylpropyl)piperazine-2,5-dione |
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 | | LBL | | Name: | (2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,
6-tetrakis(oxidanyl)hexanal | | Formula: | C12 H22 O11 | | SMILES: | OC[CH](O)[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)C=O | | InChi: | InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 | | Synonyms: | 4-O-beta-D-Galactopyranosyl-D-glucose | | Definition date: | 2020-02-14 | | Last modified: | 2021-08-20 | | Release date: | 2021-08-25 | | Identifier: | (2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanal |
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 | | TKZ | | Name: | (((S)-1-carboxy-5-((E)-2-cyano-3-(5-(1-(3-methoxy-3-oxopropyl)-1,2,3,4-tetrahydroquinolin-6-yl)thiophen-2-yl)acrylamido)pentyl)carbamoyl)-L-glutamic acid | | Formula: | C33 H39 N5 O10 S | | SMILES: | COC(=O)CCN1CCCc2cc(ccc12)c3sc(cc3)C=C(C#N)C(=O)NCCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O | | InChi: | InChI=1S/C33H39N5O10S/c1-48-29(41)13-16-38-15-4-5-20-17-21(7-10-26(20)38)27-11-8-23(49-27)18-22(19-34)30(42)35-14-3-2-6-24(31(43)44)36-33(47)37-25(32(45)46)9-12-28(39)40/h7-8,10-11,17-18,24-25H,2-6,9,12-16H2,1H3,(H,35,42)(H,39,40)(H,43,44)(H,45,46)(H2,36,37,47)/b22-18+/t24-,25-/m0/s1 | | Synonyms: | (2~{S})-2-[[(2~{S})-6-[[(~{E})-2-cyano-3-[5-[1-(3-methoxy-3-oxidanylidene-propyl)-3,4-dihydro-2~{H}-quinolin-6-yl]thiophen-2-yl]prop-2-enoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid | | Definition date: | 2021-01-07 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | (2~{S})-2-[[(2~{S})-6-[[(~{E})-2-cyano-3-[5-[1-(3-methoxy-3-oxidanylidene-propyl)-3,4-dihydro-2~{H}-quinolin-6-yl]thiophen-2-yl]prop-2-enoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid |
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 | | UFK | | Name: | Cinnamtannin B1 | | Formula: | C45 H36 O18 | | SMILES: | O[CH]1Cc2c(O)cc(O)c([CH]3[CH](O)[CH](Oc4c3c(O)cc5O[C]6(Oc7cc(O)cc(O)c7[CH]([CH]6O)c45)c8ccc(O)c(O)c8)c9ccc(O)c(O)c9)c2O[CH]1c%10ccc(O)c(O)c%10 | | InChi: | InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 | | Synonyms: | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol | | Definition date: | 2021-02-12 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 |
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 | | UFN | | Name: | Modified form of Cinnamtannin B1 with sp3 hybridized C5' | | Formula: | C45 H38 O18 | | SMILES: | O[CH]1Cc2c(O)cc(O)c([CH]3[CH](O)[CH](OC4=C3[CH](O)CC5=C4[CH]6[CH](O)[C](O5)(Oc7cc(O)cc(O)c67)c8ccc(O)c(O)c8)c9ccc(O)c(O)c9)c2O[CH]1c%10ccc(O)c(O)c%10 | | InChi: | InChI=1S/C45H38O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13,29-30,37-41,44,46-59H,12,14H2/t29-,30+,37-,38+,39+,40+,41+,44+,45-/m0/s1 | | Synonyms: | Cca6 | | Definition date: | 2021-02-12 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 |
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 | | QTZ | | Name: | mycinamicin II | | Formula: | C37 H61 N O13 | | SMILES: | CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]3O[CH]3[C]1(O)CO[CH]4O[CH](C)[CH](O)[CH](OC)[CH]4OC | | InChi: | InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24-,26+,27+,29+,30+,31+,32+,33+,34-,35-,36+,37-/m0/s1 | | Synonyms: | (1~{S},2~{S},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-2-oxidanyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione | | Definition date: | 2020-08-10 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | (1~{S},2~{S},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-2-oxidanyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
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 | | QU2 | | Name: | mycinamicin I | | Formula: | C37 H61 N O12 | | SMILES: | CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]3O[CH]3[CH]1CO[CH]4O[CH](C)[CH](O)[CH](OC)[CH]4OC | | InChi: | InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28+,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1 | | Synonyms: | (1~{R},2~{R},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione | | Definition date: | 2020-08-10 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | (1~{R},2~{R},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
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 | | UJE | | Name: | 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-((S)-pyrrolidin-3-yl)pentanamide | | Formula: | C14 H24 N4 O2 S | | SMILES: | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)N[CH]3CCNC3 | | InChi: | InChI=1S/C14H24N4O2S/c19-12(16-9-5-6-15-7-9)4-2-1-3-11-13-10(8-21-11)17-14(20)18-13/h9-11,13,15H,1-8H2,(H,16,19)(H2,17,18,20)/t9-,10-,11-,13-/m0/s1 | | Synonyms: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{S})-pyrrolidin-3-yl]pentanamide | | Definition date: | 2021-02-23 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{S})-pyrrolidin-3-yl]pentanamide |
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 | | RQ0 | | Name: | 2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione | | Formula: | C58 H85 N O3 | | SMILES: | COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O)C | | InChi: | InChI=1S/C58H85NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h20-21,23,25,27,29,31,33,35-39,41H,14-19,22,24,26,28,30,32,34,40,42,59H2,1-13H3/b36-20+,38-21+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ | | Definition date: | 2021-06-07 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | 2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione |
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 | | 76F | | Name: | (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate | | Formula: | C41 H76 N O8 P | | SMILES: | NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCC/C=CCC=CCCCCC | | InChi: | InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,39H,3-11,16-17,19,21-38,42H2,1-2H3,(H,45,46)/b14-12?,15-13+,20-18?/t39-/m1/s1 | | Synonyms: | DOPE | | Definition date: | 2021-08-11 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | (7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate |
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 | | 7OK | | Name: | N-hydroxycytidine 5'-(dihydrogen phosphate) tautomer | | Formula: | C9 H14 N3 O9 P | | SMILES: | ON=C1NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O | | InChi: | InChI=1S/C9H14N3O9P/c13-6-4(3-20-22(17,18)19)21-8(7(6)14)12-2-1-5(11-16)10-9(12)15/h1-2,4,6-8,13-14,16H,3H2,(H,10,11,15)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1 | | Synonyms: | [(2R,3S,4R,5R)-5-[(4E)-4-hydroxyimino-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | | Definition date: | 2021-08-11 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | | GF9 | | Name: | 2-[[(4-chlorophenyl)amino]methyl]-5-propyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | | Formula: | C15 H16 Cl N5 O | | SMILES: | CCCC1=Nc2nc(CNc3ccc(Cl)cc3)nn2C(=O)C1 | | InChi: | InChI=1S/C15H16ClN5O/c1-2-3-12-8-14(22)21-15(18-12)19-13(20-21)9-17-11-6-4-10(16)5-7-11/h4-7,17H,2-3,8-9H2,1H3 | | Definition date: | 2020-08-26 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | 2-[[(4-chlorophenyl)amino]methyl]-5-propyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one |
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 | | GFO | | Name: | 2-(4-tert-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | | Formula: | C25 H24 N6 O | | SMILES: | CC(C)(C)c1ccc(cc1)c2nn3C(=O)CC(=Nc3n2)CNc4ccc5ccccc5n4 | | InChi: | InChI=1S/C25H24N6O/c1-25(2,3)18-11-8-17(9-12-18)23-29-24-27-19(14-22(32)31(24)30-23)15-26-21-13-10-16-6-4-5-7-20(16)28-21/h4-13H,14-15H2,1-3H3,(H,26,28) | | Definition date: | 2020-08-26 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | 2-(4-~{tert}-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one |
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 | | HOF | | Name: | methyl 4-[[(1S,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate | | Formula: | C19 H24 N2 O5 | | SMILES: | COC(=O)c1ccc(COC(=O)N[CH]2C=CCC[CH]2C(=O)N(C)C)cc1 | | InChi: | InChI=1S/C19H24N2O5/c1-21(2)17(22)15-6-4-5-7-16(15)20-19(24)26-12-13-8-10-14(11-9-13)18(23)25-3/h5,7-11,15-16H,4,6,12H2,1-3H3,(H,20,24)/t15-,16-/m0/s1 | | Definition date: | 2021-01-25 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | methyl 4-[[(1~{S},6~{S})-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamoyloxymethyl]benzoate |
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 | | HV6 | | Name: | (Z)-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one | | Formula: | C12 H9 F5 O4 | | SMILES: | COc1ccc(c(O)c1)C(=O)C=C(O)C(F)(F)C(F)(F)F | | InChi: | InChI=1S/C12H9F5O4/c1-21-6-2-3-7(8(18)4-6)9(19)5-10(20)11(13,14)12(15,16)17/h2-5,18,20H,1H3/b10-5- | | Definition date: | 2021-02-05 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | (~{Z})-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one |
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 | | IC6 | | Name: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid | | Formula: | C18 H23 N3 O3 | | SMILES: | OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCn2ccnc2 | | InChi: | InChI=1S/C18H23N3O3/c22-17(9-5-2-6-11-21-12-10-19-14-21)20-16(18(23)24)13-15-7-3-1-4-8-15/h1,3-4,7-8,10,12,14,16H,2,5-6,9,11,13H2,(H,20,22)(H,23,24)/t16-/m0/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | (2~{S})-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid |
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 | | 1L0 | | Name: | 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(dimethylamino)-3-oxidanylidene-propyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide | | Formula: | C21 H21 F2 N5 O4 | | SMILES: | CN(C)C(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F | | InChi: | InChI=1S/C21H21F2N5O4/c1-27(2)16(29)6-3-11-7-14-18(24)17(21(31)28(32)19(14)25-9-11)20(30)26-10-12-4-5-13(22)8-15(12)23/h4-5,7-9,32H,3,6,10,24H2,1-2H3,(H,26,30) | | Definition date: | 2021-06-14 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 | | Identifier: | 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-(dimethylamino)-3-oxidanylidene-propyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide |
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 | | 07D | | Name: | Trans-Geranyl BACTERIOCHLOROPHYLL A | | Formula: | C55 H64 Mg N4 O6 | | SMILES: | CCc1c(C)c2C=C3N=C(C=C4[N]5[Mg]n2c1C=C6N=C7C(=C5C(=C4C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[CH](C(=O)OC)C(=O)C7=C6C)C(=C3C(C)=O)C | | InChi: | InChI=1S/C55H65N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3 | | Definition date: | 2021-06-07 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 |
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 | | 08I | | Name: | Trans-Geranyl BACTERIOPHEOPHYTIN A | | Formula: | C55 H66 N4 O6 | | SMILES: | CCc1c(C)c2[nH]c1cc3nc4c([CH](C(=O)OC)C(=O)c4c3C)c5[nH]c(cc6nc(c2)c(C(C)=O)c6C)c(C)c5CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | | InChi: | InChI=1S/C55H66N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h17,19,21,25,27-29,51,56,58H,13-16,18,20,22-24,26H2,1-12H3/b31-19+,32-21+,33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t51-/m1/s1 | | Definition date: | 2021-06-07 | | Last modified: | 2021-08-13 | | Release date: | 2021-08-18 |
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 | | AJP | | Name: | Digitonin | | Formula: | C56 H92 O29 | | SMILES: | CC1C2C(OC31CCC(C)CO3)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C | | InChi: | InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,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-,51+,52+,53+,54-,55+,56-/m1/s1 | | Definition date: | 2017-07-18 | | Last modified: | 2021-08-12 | | Release date: | 2017-08-02 | | Identifier: | (25R)-2beta,15alpha-dihydroxy-5beta,8alpha,10alpha,14beta,17beta-spirostan-3alpha-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside |
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 | | PLD | | Name: | di-heneicosanoyl phosphatidyl choline | | Formula: | C50 H101 N O8 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/p+1/t48-/m1/s1 | | Definition date: | 2002-07-25 | | Last modified: | 2021-08-11 | | Identifier: | (4S,7R)-7-(henicosanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphatriacontan-1-aminium 4-oxide |
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 | | 16B | | Name: | N-hydroxycytidine 5'-(dihydrogen phosphate) | | Formula: | C9 H14 N3 O9 P | | SMILES: | O=P(O)(O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O | | InChi: | InChI=1S/C9H14N3O9P/c13-6-4(3-20-22(17,18)19)21-8(7(6)14)12-2-1-5(11-16)10-9(12)15/h1-2,4,6-8,13-14,16H,3H2,(H,10,11,15)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2012-10-18 | | Last modified: | 2021-08-11 | | Release date: | 2012-11-09 | | Identifier: | N-hydroxycytidine 5'-(dihydrogen phosphate) |
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 | | CNC | | Name: | CYANOCOBALAMIN | | Formula: | C63 H89 Co N14 O14 P | | SMILES: | NC(=O)CC1(C)C2=C(C)C=3C(CCC(N)=O)C(C)(CC(N)=O)C4(C)N=3[Co+2]35(C#N)N2=C(C=C2n3c(C(CCC(N)=O)C2(C)C)c(C)c2n5C4C(CC(N)=O)C2(C)CCC(=O)NCC(C)OP(=O)(O)OC2C(CO)OC(n3cnc4cc(C)c(C)cc43)C2O)C1CCC(N)=O | | InChi: | InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56 | | Definition date: | 1999-07-08 | | Last modified: | 2021-08-10 | | Identifier: | (cyanido-kappaC)[5-(5,6-dimethyl-1H-benzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 1-{3-[3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-4-yl-kappa~4~N~20~,N~21~,N~22~,N~23~]propanamido}propan-2-yl hydrogenato phosphate]cobalt(2+) (non-preferred name) |
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