 | | WYG | | Name: | [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid | | Formula: | C12 H14 N4 O3 | | SMILES: | c3cc2c(N1CC(CC(=O)O)OCC1)ncnc2n3 | | InChi: | InChI=1S/C12H14N4O3/c17-10(18)5-8-6-16(3-4-19-8)12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8H,3-6H2,(H,17,18)(H,13,14,15)/t8-/m1/s1 | | Definition date: | 2020-11-17 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid |
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 | | WYJ | | Name: | [(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol | | Formula: | C16 H18 N4 O2 | | SMILES: | c4cc2c(c1c(ncnc1n2)N3CC(C)OC(CO)C3)cc4 | | InChi: | InChI=1S/C16H18N4O2/c1-10-6-20(7-11(8-21)22-10)16-14-12-4-2-3-5-13(12)19-15(14)17-9-18-16/h2-5,9-11,21H,6-8H2,1H3,(H,17,18,19)/t10-,11+/m1/s1 | | Definition date: | 2020-11-17 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | [(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol |
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 | | WYY | | Name: | 3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid | | Formula: | C14 H18 N4 O2 | | SMILES: | c13c(ncnc1N2CCCC(CCC(O)=O)C2)ncc3 | | InChi: | InChI=1S/C14H18N4O2/c19-12(20)4-3-10-2-1-7-18(8-10)14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,1-4,7-8H2,(H,19,20)(H,15,16,17)/t10-/m0/s1 | | Definition date: | 2020-11-18 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid |
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 | | BGI | | Name: | (2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name) | | Formula: | C20 H25 N5 O10 | | SMILES: | Oc1ccc(nc1)C(O)C(C)C(N)C(=O)NC(C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(=O)O | | InChi: | InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1 | | Synonyms: | Nikkomycin Z | | Definition date: | 2021-11-15 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | (2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name) |
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 | | BJ9 | | Name: | 1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name) | | Formula: | C17 H23 N5 O14 | | SMILES: | NC(=O)OCC(O)C(O)C(N)C(=O)NC(C1OC(N2C=C(C(=O)NC2=O)C(=O)O)C(O)C1O)C(=O)O | | InChi: | InChI=1S/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/t4-,5-,6-,7+,8-,9+,10+,13+/m0/s1 | | Synonyms: | Polyoxin d | | Definition date: | 2021-11-15 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 1-{(2R,3R,4S,5R)-5-[(S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}(carboxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (non-preferred name) |
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 | | KMI | | Name: | 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine | | Formula: | C14 H17 N3 | | SMILES: | Cc1cc(nc(N)c1)c1cccc(CNC)c1 | | InChi: | InChI=1S/C14H17N3/c1-10-6-13(17-14(15)7-10)12-5-3-4-11(8-12)9-16-2/h3-8,16H,9H2,1-2H3,(H2,15,17) | | Definition date: | 2022-02-04 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine |
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 | | KMR | | Name: | 4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine | | Formula: | C14 H24 N4 | | SMILES: | Cc1cc(CCCN2CCN(C)CC2)nc(N)c1 | | InChi: | InChI=1S/C14H24N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,3-9H2,1-2H3,(H2,15,16) | | Definition date: | 2022-02-07 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine |
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 | | I4M | | Name: | 8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene | | Formula: | C20 H25 N3 O3 | | SMILES: | CN1CCCCN2c3ccncc3Oc4ccc(OCCOCC1)cc24 | | InChi: | InChI=1S/C20H25N3O3/c1-22-8-2-3-9-23-17-6-7-21-15-20(17)26-19-5-4-16(14-18(19)23)25-13-12-24-11-10-22/h4-7,14-15H,2-3,8-13H2,1H3 | | Definition date: | 2022-06-02 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 |
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 | | L3X | | Name: | 3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate) | | Formula: | C12 H18 N7 O7 P | | SMILES: | O=P(O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1NC(=O)CN | | InChi: | InChI=1S/C12H18N7O7P/c13-1-6(20)18-7-5(2-25-27(22,23)24)26-12(9(7)21)19-4-17-8-10(14)15-3-16-11(8)19/h3-5,7,9,12,21H,1-2,13H2,(H,18,20)(H2,14,15,16)(H2,22,23,24)/t5-,7-,9-,12-/m1/s1 | | Definition date: | 2022-02-25 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate) |
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 | | K7U | | Name: | 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine | | Formula: | C12 H13 F2 N3 | | SMILES: | Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1 | | InChi: | InChI=1S/C12H13F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,4,7-8H2,1H3,(H2,15,16) | | Definition date: | 2022-02-03 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine |
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 | | K8F | | Name: | 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine | | Formula: | C12 H17 F2 N3 | | SMILES: | Cc1cc(nc(N)c1)CCCN1CC(F)(F)C1 | | InChi: | InChI=1S/C12H17F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,2-4,7-8H2,1H3,(H2,15,16) | | Definition date: | 2022-02-03 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine |
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 | | K8O | | Name: | 6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine | | Formula: | C14 H17 F2 N3 | | SMILES: | Cc1cc(C#CCN2CCC(F)(F)CC2)nc(N)c1 | | InChi: | InChI=1S/C14H17F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,4-8H2,1H3,(H2,17,18) | | Definition date: | 2022-02-03 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine |
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 | | K90 | | Name: | 4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine | | Formula: | C14 H20 N4 | | SMILES: | Cc1cc(C#CCN2CCN(C)CC2)nc(N)c1 | | InChi: | InChI=1S/C14H20N4/c1-12-10-13(16-14(15)11-12)4-3-5-18-8-6-17(2)7-9-18/h10-11H,5-9H2,1-2H3,(H2,15,16) | | Definition date: | 2022-02-03 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine |
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 | | KL0 | | Name: | 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine | | Formula: | C11 H19 N3 | | SMILES: | Cc1cc(CCCN(C)C)nc(N)c1 | | InChi: | InChI=1S/C11H19N3/c1-9-7-10(13-11(12)8-9)5-4-6-14(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13) | | Definition date: | 2022-02-04 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine |
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 | | 56I | | Name: | [(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid | | Formula: | C7 H15 N O7 S | | SMILES: | OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1N[S](O)(=O)=O | | InChi: | InChI=1S/C7H15NO7S/c9-2-3-4(8-16(13,14)15)1-5(10)7(12)6(3)11/h3-12H,1-2H2,(H,13,14,15)/t3-,4+,5-,6+,7+/m0/s1 | | Definition date: | 2021-07-07 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | [(1~{R},2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid |
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 | | 57I | | Name: | methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside | | Formula: | C22 H23 N O10 | | SMILES: | COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccccc1[N+]([O-])=O | | InChi: | InChI=1S/C22H23NO10/c1-12-7-9-13(10-8-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-5-3-4-6-15(14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1 | | Definition date: | 2021-07-16 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | methyl 3-O-(4-methylbenzoyl)-2-O-(2-nitrobenzoyl)-beta-D-talopyranoside |
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 | | N70 | | Name: | 4-[[2-[(4-hydroxyphenyl)amino]-6-methyl-pyrimidin-4-yl]amino]phenol | | Formula: | C17 H16 N4 O2 | | SMILES: | Cc1cc(Nc2ccc(O)cc2)nc(Nc3ccc(O)cc3)n1 | | InChi: | InChI=1S/C17H16N4O2/c1-11-10-16(19-12-2-6-14(22)7-3-12)21-17(18-11)20-13-4-8-15(23)9-5-13/h2-10,22-23H,1H3,(H2,18,19,20,21) | | Definition date: | 2021-07-17 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 4-[[2-[(4-hydroxyphenyl)amino]-6-methyl-pyrimidin-4-yl]amino]phenol |
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 | | 4I0 | | Name: | 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile | | Formula: | C30 H34 F2 N8 O S | | SMILES: | CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6 | | InChi: | InChI=1S/C30H34F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22,30,35H,3,10-15,17,19H2,1-2H3/t22-,30+/m1/s1 | | Definition date: | 2021-06-30 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile |
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 | | 4IW | | Name: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name) | | Formula: | C12 H22 O10 Se2 | | SMILES: | OC1C([Se][Se]C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O | | InChi: | InChI=1S/C12H22O10Se2/c13-1-3-5(15)7(17)9(19)11(21-3)23-24-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1 | | Definition date: | 2021-07-12 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name) |
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 | | 4IZ | | Name: | beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside | | Formula: | C12 H22 O10 Se | | SMILES: | OC1C(OC(CO)C(O)C1O)[Se]C1OC(CO)C(O)C(O)C1O | | InChi: | InChI=1S/C12H22O10Se/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1 | | Definition date: | 2021-07-12 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside |
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 | | 4KW | | Name: | 1-monoenoyl-CoA | | Formula: | C28 H44 N7 O17 P3 S | | SMILES: | OC(C(NCCC(NCCSC(C1=CCCCC1)=O)=O)=O)C(C)(C)COP(O)(=O)OP(O)(OCC4OC(n2c3c(nc2)c(N)ncn3)C(C4OP(=O)(O)O)O)=O | | InChi: | InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1 | | Synonyms: | Cyclohex-1-ene-1-carbonyl-CoA | | Definition date: | 2015-04-01 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} cyclohex-1-ene-1-carbothioate (non-preferred name) |
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 | | 59O | | Name: | methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside | | Formula: | C22 H22 Cl N O10 | | SMILES: | COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(Cl)cc1[N+]([O-])=O | | InChi: | InChI=1S/C22H22ClNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1 | | Definition date: | 2021-07-16 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | methyl 2-O-(4-chloro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside |
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 | | 5A4 | | Name: | methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside | | Formula: | C22 H22 F N O10 | | SMILES: | COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(F)cc1[N+]([O-])=O | | InChi: | InChI=1S/C22H22FNO10/c1-11-3-5-12(6-4-11)20(27)33-18-17(26)16(10-25)32-22(31-2)19(18)34-21(28)14-8-7-13(23)9-15(14)24(29)30/h3-9,16-19,22,25-26H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1 | | Definition date: | 2021-07-16 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | methyl 2-O-(4-fluoro-2-nitrobenzoyl)-3-O-(4-methylbenzoyl)-beta-D-talopyranoside |
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 | | 5BI | | Name: | methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside | | Formula: | C23 H22 F3 N O10 | | SMILES: | COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F | | InChi: | InChI=1S/C23H22F3NO10/c1-11-3-5-12(6-4-11)20(30)36-18-17(29)16(10-28)35-22(34-2)19(18)37-21(31)14-8-7-13(23(24,25)26)9-15(14)27(32)33/h3-9,16-19,22,28-29H,10H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1 | | Definition date: | 2021-07-16 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | methyl 3-O-(4-methylbenzoyl)-2-O-[2-nitro-4-(trifluoromethyl)benzoyl]-beta-D-talopyranoside |
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 | | 5EI | | Name: | methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside | | Formula: | C22 H23 N O10 | | SMILES: | COC1OC(CO)C(O)C(OC(=O)c2ccc(C)cc2)C1OC(=O)c1cccc(c1)[N+]([O-])=O | | InChi: | InChI=1S/C22H23NO10/c1-12-6-8-13(9-7-12)20(26)32-18-17(25)16(11-24)31-22(30-2)19(18)33-21(27)14-4-3-5-15(10-14)23(28)29/h3-10,16-19,22,24-25H,11H2,1-2H3/t16-,17+,18+,19+,22-/m1/s1 | | Definition date: | 2021-07-16 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | methyl 3-O-(4-methylbenzoyl)-2-O-(3-nitrobenzoyl)-beta-D-talopyranoside |
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