 | | CPQ | | Name: | N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE | | Formula: | C42 H75 N3 O15 | | SMILES: | O=C(NCCCN(C(=O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C)CCCNC(=O)C(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C(O)CO | | InChi: | InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1 | | Synonyms: | DEOXY-BIGCHAP | | Definition date: | 2001-03-30 | | Last modified: | 2021-03-01 | | Identifier: | (2R,3S,4R,5R,2'R,3'S,4'R,5'R)-N,N'-[({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)dipropane-3,1-diyl]bis(2,3,4,5,6-pentahydroxyhexanamide) (non-preferred name) |
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 | | M4O | | Name: | (2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}propanoic acid | | Formula: | C49 H80 N5 O32 P | | SMILES: | O=C(O)C(OC/C=C(/C)CCC=C(/C)C)COP(=O)(O)OC5OC(C(=O)N)C(O)(C)C(OC(=O)N)C5OC4OC(COC1OC(C(O)C(O)C1O)CO)C(OC3OC(C)C(OC2OC(C(=O)N)C(O)C(O)C2O)C(O)C3NC(=O)C)C(O)C4NC(=O)C | | InChi: | InChI=1S/C49H80N5O32P/c1-16(2)9-8-10-17(3)11-12-74-23(42(68)69)15-76-87(72,73)86-47-37(38(85-48(52)70)49(7,71)39(84-47)41(51)67)83-44-25(54-20(6)57)28(60)35(22(79-44)14-75-45-32(64)29(61)26(58)21(13-55)78-45)81-43-24(53-19(5)56)27(59)34(18(4)77-43)80-46-33(65)30(62)31(63)36(82-46)40(50)66/h9,11,18,21-39,43-47,55,58-65,71H,8,10,12-15H2,1-7H3,(H2,50,66)(H2,51,67)(H2,52,70)(H,53,56)(H,54,57)(H,68,69)(H,72,73)/b17-11-/t18-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36+,37-,38-,39-,43+,44+,45-,46-,47-,49+/m1/s1 | | Synonyms: | Neryl Moenomycin A | | Definition date: | 2008-02-28 | | Last modified: | 2021-03-01 | | Identifier: | (2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}propanoic acid (non-preferred name) |
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 | | CZI | | Name: | (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IODOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE | | Formula: | C26 H22 I N3 O4 | | SMILES: | Ic1ccc(cc1)CC5(OO)N=C2N(C=C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=O | | InChi: | InChI=1S/C26H22IN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26+/m1/s1 | | Synonyms: | I-COELENETERAZINE | | Definition date: | 2003-07-07 | | Last modified: | 2021-03-01 | | Identifier: | (2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(4-iodobenzyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one |
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 | | CZN | | Name: | (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2-NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE | | Formula: | C30 H25 N3 O4 | | SMILES: | O=C1N4C=C(NC(C4=NC1(OO)Cc3cc2ccccc2cc3)Cc5ccccc5)c6ccc(O)cc6 | | InChi: | InChI=1S/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/t26-,30-/m0/s1 | | Synonyms: | N-COELENETERAZINE | | Definition date: | 2003-07-07 | | Last modified: | 2021-03-01 | | Identifier: | (2S,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one |
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 | | AFB | | Name: | 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE | | Formula: | C16 H24 O4 | | SMILES: | O=C1OC(CCCC=CC2C(C(O)C=C1)CC(O)C2)C | | InChi: | InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 | | Synonyms: | BREFELDIN A | | Definition date: | 2003-11-12 | | Last modified: | 2021-03-01 | | Identifier: | (1R,2E,6S,10E,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-4-one |
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 | | UPG | | Name: | URIDINE-5'-DIPHOSPHATE-GLUCOSE | | Formula: | C15 H24 N2 O17 P2 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)CO)O)O | | InChi: | InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 | | Synonyms: | URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
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 | | US3 | | Name: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-2-selanylpyrimidin-4(1H)-one | | Formula: | C10 H15 N2 O7 P Se | | SMILES: | O=P(O)(O)OCC2OC(N1C(=NC(=O)C(=C1)C)[SeH])CC2O | | InChi: | InChI=1S/C10H15N2O7PSe/c1-5-3-12(10(21)11-9(5)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h3,6-8,13H,2,4H2,1H3,(H,11,14,21)(H2,15,16,17)/t6-,7+,8+/m0/s1 | | Synonyms: | 2-Se-Thymidine-5'-phosphate | | Definition date: | 2009-06-15 | | Last modified: | 2021-03-01 | | Identifier: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-2-selanylpyrimidin-4(1H)-one |
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 | | US5 | | Name: | 1-(5-O-phosphono-beta-D-ribofuranosyl)-4-selanylpyrimidin-2(1H)-one | | Formula: | C9 H13 N2 O8 P Se | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)N=C([SeH])C=C1)C(O)C2O | | InChi: | InChI=1S/C9H13N2O8PSe/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1 | | Synonyms: | 4-Se-ribouridine-5'-phosphate | | Definition date: | 2009-07-17 | | Last modified: | 2021-03-01 | | Identifier: | 1-(5-O-phosphono-beta-D-ribofuranosyl)-4-selanylpyrimidin-2(1H)-one |
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 | | 6SW | | Name: | Inosine-3',5'-cyclic monophosphate | | Formula: | C10 H11 N4 O7 P | | SMILES: | O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3cnc4C(=O)NC=Nc34 | | InChi: | InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1 | | Synonyms: | cIMP | | Definition date: | 2016-06-16 | | Last modified: | 2021-03-01 | | Release date: | 2016-09-14 | | Identifier: | 9-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-oxidanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1~{H}-purin-6-one |
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 | | 6SX | | Name: | Purine riboside-3',5'-cyclic monophosphate | | Formula: | C10 H11 N4 O6 P | | SMILES: | O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3cnc4cncnc34 | | InChi: | InChI=1S/C10H11N4O6P/c15-7-8-6(2-18-21(16,17)20-8)19-10(7)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15H,2H2,(H,16,17)/t6-,7-,8-,10-/m1/s1 | | Synonyms: | cPuMP | | Definition date: | 2016-06-16 | | Last modified: | 2021-03-01 | | Release date: | 2016-09-14 | | Identifier: | (4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2-oxidanyl-2-oxidanylidene-6-purin-9-yl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol |
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 | | 6SZ | | Name: | 2-Aminopurine riboside-3',5'-cyclic monophosphate | | Formula: | C10 H12 N5 O6 P | | SMILES: | Nc1ncc2ncn([CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O)c2n1 | | InChi: | InChI=1S/C10H12N5O6P/c11-10-12-1-4-8(14-10)15(3-13-4)9-6(16)7-5(20-9)2-19-22(17,18)21-7/h1,3,5-7,9,16H,2H2,(H,17,18)(H2,11,12,14)/t5-,6-,7-,9-/m1/s1 | | Synonyms: | 2-NH2-cPuMP | | Definition date: | 2016-06-16 | | Last modified: | 2021-03-01 | | Release date: | 2016-09-14 | | Identifier: | (4~{a}~{R},6~{R},7~{R},7~{a}~{S})-6-(2-azanylpurin-9-yl)-2-oxidanyl-2-oxidanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol |
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 | | 6UQ | | Name: | (2R,3S,4R,6S)-4-hydroxy-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-4'-hydroxy-6-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-{[(2R,3S,4S,5S,6S)-4-hydroxy-6-({(2R,3aS,3a'R,6S,6'R,7R,7'R,7aR,7a'R)-7'-hydroxy-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name) | | Formula: | C61 H90 Cl2 O32 | | SMILES: | C%11(OC(c1c(c(c(c(c1C)Cl)O)Cl)OC)=O)C(OC(OC%10C(CC9(OC8C(OC(OC7C(C(OC6C(C(C(OC5C(C4OC3(C2OCOC2C(C(C)O)(C(O3)C)O)OC4CO5)OC(C(C)C)=O)OC6COC)OC)O)OC(C7OC)C)O)CC8(O9)C)C)OC%10C)O)CC%11O)C | | InChi: | InChI=1S/C61H90Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-34,39-45,47-52,55-57,64-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59-,60-,61-/m1/s1 | | Synonyms: | Avilamycin C | | Definition date: | 2016-06-28 | | Last modified: | 2021-03-01 | | Release date: | 2016-08-17 | | Identifier: | (2R,3S,4R,6S)-4-hydroxy-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-4'-hydroxy-6-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-{[(2R,3S,4S,5S,6S)-4-hydroxy-6-({(2R,3aS,3a'R,6S,6'R,7R,7'R,7aR,7a'R)-7'-hydroxy-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name) |
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 | | QDO | | Name: | 2,3-bis(bromomethyl)quinoxaline 1,4-dioxide | | Formula: | C10 H8 Br2 N2 O2 | | SMILES: | [O-][n+]2c1ccccc1[n+]([O-])c(c2CBr)CBr | | InChi: | InChI=1S/C10H8Br2N2O2/c11-5-9-10(6-12)14(16)8-4-2-1-3-7(8)13(9)15/h1-4H,5-6H2 | | Synonyms: | conoidin A | | Definition date: | 2013-05-31 | | Last modified: | 2021-03-01 | | Release date: | 2013-07-31 | | Identifier: | 2,3-bis(bromomethyl)quinoxaline 1,4-dioxide |
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 | | 9BZ | | Name: | (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid | | Formula: | C9 H15 N O2 S3 | | SMILES: | CC1(C)S[CH]2CS[CH](CS)N2[CH]1C(O)=O | | InChi: | InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m1/s1 | | Synonyms: | L-VC26 | | Definition date: | 2015-11-20 | | Last modified: | 2021-03-01 | | Release date: | 2016-06-01 | | Identifier: | (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid |
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 | | 9FR | | Name: | (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione | | Formula: | C25 H32 O5 | | SMILES: | C5(CCC4(C3C(OC=2C(C1=C(C(=O)OC1)C(C=2C)=O)(C)C3)(C)CCC4C5(C)C)C)=O | | InChi: | InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1 | | Synonyms: | Preandiloid B | | Definition date: | 2018-04-11 | | Last modified: | 2021-03-01 | | Release date: | 2018-07-18 | | Identifier: | (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione |
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 | | 9FU | | Name: | (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,12a,12b,13,13a-octahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione | | Formula: | C25 H30 O5 | | SMILES: | C1(=O)C=CC2(C(C1(C)C)CCC5(C)C2CC4(C3=C(C(OC3)=O)C(C(=C4O5)C)=O)C)C | | InChi: | InChI=1S/C25H30O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1 | | Synonyms: | Preandiloid C | | Definition date: | 2018-04-11 | | Last modified: | 2021-03-01 | | Release date: | 2018-07-18 | | Identifier: | (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,12a,12b,13,13a-octahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione |
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 | | 00K | | Name: | (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | | Formula: | C28 H44 N6 O4 | | SMILES: | O=C(NC1CCCCC1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCCN | | InChi: | InChI=1S/C28H44N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-24,35H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,24-,28+/m0/s1 | | Synonyms: | MOL-106 | | Definition date: | 2010-10-27 | | Last modified: | 2021-03-01 | | Identifier: | (1S,7S)-7-amino-N-[(2S,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
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 | | 00L | | Name: | (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | | Formula: | C30 H42 N8 O4 | | SMILES: | O=C(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N | | InChi: | InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1 | | Synonyms: | MOL-126 | | Definition date: | 2010-10-28 | | Last modified: | 2021-03-01 | | Identifier: | (1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
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 | | V6D | | Name: | (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione | | Formula: | C30 H43 N3 O4 S | | SMILES: | C1(=CC=CC(=O)OC(Cc2scc(CCC(N)CC(=O)OC(C1)C)n2)[C@H]=C(C)C=[C@H]C(C)=[C@H]CN(C)C)C | | InChi: | InChI=1S/C30H43N3O4S/c1-21(14-15-33(5)6)10-11-23(3)17-27-19-28-32-26(20-38-28)13-12-25(31)18-30(35)36-24(4)16-22(2)8-7-9-29(34)37-27/h7-11,14,17,20,24-25,27H,12-13,15-16,18-19,31H2,1-6H3/b9-7-,11-10+,21-14+,22-8+,23-17+/t24-,25+,27+/m0/s1 | | Synonyms: | des-methyl Pateamine A | | Definition date: | 2020-07-07 | | Last modified: | 2021-03-01 | | Release date: | 2021-01-06 | | Identifier: | (3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione |
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 | | 01K | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate | | Formula: | C31 H53 N10 O19 P3 S | | SMILES: | O=C(N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | | InChi: | InChI=1S/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19-,23-,24-,25+,30-/m1/s1 | | Synonyms: | Lysine-COENZYME A derivative | | Definition date: | 2007-12-13 | | Last modified: | 2021-03-01 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate |
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 | | 0E9 | | Name: | benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate | | Formula: | C43 H52 N4 O7 | | SMILES: | O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)C(NC(=O)C(NC(=O)OCc3ccccc3)C(C)C)Cc4ccccc4)C(C)C | | InChi: | InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38-/m0/s1 | | Synonyms: | A-74704 | | Definition date: | 2008-11-07 | | Last modified: | 2021-03-01 | | Identifier: | benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name) |
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 | | D65 | | Name: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine | | Formula: | C14 H12 F7 N5 S | | SMILES: | FS(F)(F)(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C | | InChi: | InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3 | | Synonyms: | DSM265 | | Definition date: | 2014-12-09 | | Last modified: | 2021-03-01 | | Release date: | 2015-07-29 | | Identifier: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
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 | | D7S | | Name: | (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid | | Formula: | C27 H42 O3 | | SMILES: | O=C(O)C(C)CCCC(C)C4C3(CCC1C(=CCC2CC(=O)CCC12C)C3CC4)C | | InChi: | InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1 | | Synonyms: | (25S)-delta7-dafachronic acid | | Definition date: | 2011-11-18 | | Last modified: | 2021-03-01 | | Identifier: | (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic acid |
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 | | DUO | | Name: | 4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER | | Formula: | C26 H27 N3 O8 | | SMILES: | O=C(N3c2cc(O)c1c(C(=O)C(C(=O)OC)(N1)C)c2C(C)C3)c5cc4cc(OC)c(OC)c(OC)c4n5 | | InChi: | InChI=1S/C26H27N3O8/c1-11-10-29(14-9-15(30)20-18(17(11)14)23(31)26(2,28-20)25(33)37-6)24(32)13-7-12-8-16(34-3)21(35-4)22(36-5)19(12)27-13/h7-9,11,27-28,30H,10H2,1-6H3/t11-,26-/m1/s1 | | Synonyms: | DUOCARMYCIN A | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | methyl (2R,8S)-4-hydroxy-2,8-dimethyl-1-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,2,3,6,7,8-hexahydropyrrolo[3,2-e]indole-2-carboxylate |
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 | | DV1 | | Name: | (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol | | Formula: | C10 H16 N2 O4 S | | SMILES: | OC[CH]1O[CH]2SC(=N[CH]2[CH](O)[CH]1O)NCC=C | | InChi: | InChI=1S/C10H16N2O4S/c1-2-3-11-10-12-6-8(15)7(14)5(4-13)16-9(6)17-10/h2,5-9,13-15H,1,3-4H2,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1 | | Synonyms: | Propyleneaminothiazoline | | Definition date: | 2015-10-21 | | Last modified: | 2021-03-01 | | Release date: | 2016-08-31 | | Identifier: | (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
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