| H5O | Name: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol | Formula: | C26 H27 F3 N8 O6 S | SMILES: | CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[CH]4COC[CH]([CH]4O)n5cc(nn5)c6cncnc6 | InChi: | InChI=1S/C26H27F3N8O6S/c1-41-25-22(37-7-16(32-35-37)12-2-14(27)21(29)15(28)3-12)24(40)19(8-38)43-26(25)44-20-10-42-9-18(23(20)39)36-6-17(33-34-36)13-4-30-11-31-5-13/h2-7,11,18-20,22-26,38-40H,8-10H2,1H3/t18-,19+,20+,22-,23+,24-,25+,26-/m0/s1 | Definition date: | 2020-11-12 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-5-methoxy-6-[(3~{R},4~{R},5~{S})-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol |
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| H8X | Name: | N-[(2R)-3-carbazol-9-yl-2-oxidanyl-propyl]-N-(furan-2-ylmethyl)methanesulfonamide | Formula: | C21 H22 N2 O4 S | SMILES: | C[S](=O)(=O)N(C[CH](O)Cn1c2ccccc2c3ccccc13)Cc4occc4 | InChi: | InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3/t16-/m0/s1 | Definition date: | 2020-11-30 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | ~{N}-[(2~{R})-3-carbazol-9-yl-2-oxidanyl-propyl]-~{N}-(furan-2-ylmethyl)methanesulfonamide |
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| H9U | Name: | (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid | Formula: | C27 H44 N4 O17 | SMILES: | C[CH](NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[CH](O)O[CH](CO)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)C(=O)N[CH](CCC(O)=O)C(O)=O | InChi: | InChI=1S/C27H44N4O17/c1-9(23(40)31-13(25(42)43)5-6-16(36)37)28-24(41)10(2)45-22-18(30-12(4)35)26(44)46-15(8-33)21(22)48-27-17(29-11(3)34)20(39)19(38)14(7-32)47-27/h9-10,13-15,17-22,26-27,32-33,38-39,44H,5-8H2,1-4H3,(H,28,41)(H,29,34)(H,30,35)(H,31,40)(H,36,37)(H,42,43)/t9-,10+,13+,14+,15+,17+,18+,19+,20+,21+,22+,26-,27-/m0/s1 | Definition date: | 2020-12-11 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid |
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| JOR | Name: | 5-fluoranyl-2-(methylsulfonylamino)benzoic acid | Formula: | C8 H8 F N O4 S | SMILES: | C[S](=O)(=O)Nc1ccc(F)cc1C(O)=O | InChi: | InChI=1S/C8H8FNO4S/c1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,1H3,(H,11,12) | Definition date: | 2020-06-10 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | 5-fluoranyl-2-(methylsulfonylamino)benzoic acid |
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| FUO | Name: | 2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide | Formula: | C31 H36 N4 O3 | SMILES: | O=C(Cc1ccc(cn1)c2ccc(OCCN3CCN(CC3)C(=O)CC4CC4)cc2)NCc5ccccc5 | InChi: | InChI=1S/C31H36N4O3/c36-30(33-22-25-4-2-1-3-5-25)21-28-11-8-27(23-32-28)26-9-12-29(13-10-26)38-19-18-34-14-16-35(17-15-34)31(37)20-24-6-7-24/h1-5,8-13,23-24H,6-7,14-22H2,(H,33,36) | Definition date: | 2020-06-16 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | 2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide |
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| LB6 | Name: | N-[(6-bromo-1H-indol-1-yl)acetyl]glycine | Formula: | C12 H11 Br N2 O3 | SMILES: | O=C(O)CNC(=O)Cn1ccc2ccc(Br)cc21 | InChi: | InChI=1S/C12H11BrN2O3/c13-9-2-1-8-3-4-15(10(8)5-9)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18) | Definition date: | 2021-04-05 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | N-[(6-bromo-1H-indol-1-yl)acetyl]glycine |
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| J9R | Name: | 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide | Formula: | C20 H20 F3 N5 O2 | SMILES: | Cn1cc(cn1)c2cc(nc3cc(CN4CCO[CH](C4)C(F)(F)F)ccc23)C(N)=O | InChi: | InChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/t18-/m0/s1 | Definition date: | 2021-04-30 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide |
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| J9U | Name: | (8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide | Formula: | C21 H21 F2 N5 O | SMILES: | C[CH]1N(CCc2c1nc(cc2c3ccc(F)cc3F)C(N)=O)Cc4ccnn4C | InChi: | InChI=1S/C21H21F2N5O/c1-12-20-16(6-8-28(12)11-14-5-7-25-27(14)2)17(10-19(26-20)21(24)29)15-4-3-13(22)9-18(15)23/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,24,29)/t12-/m1/s1 | Definition date: | 2021-04-30 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide |
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| AEU | Name: | N-[(3-phenoxyphenyl)methyl]-9H-beta-carbolin-3-amine | Formula: | C24 H19 N3 O | SMILES: | c1c5c(cc(n1)NCc2cccc(c2)Oc3ccccc3)c4ccccc4n5 | InChi: | InChI=1S/C24H19N3O/c1-2-8-18(9-3-1)28-19-10-6-7-17(13-19)15-25-24-14-21-20-11-4-5-12-22(20)27-23(21)16-26-24/h1-14,16,27H,15H2,(H,25,26) | Definition date: | 2018-10-31 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | N-[(3-phenoxyphenyl)methyl]-9H-beta-carbolin-3-amine |
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| V41 | Name: | (2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide | Formula: | C9 H11 N5 O | SMILES: | N(=N/C(C(N)=O)/C(N)=N)c1ccccc1 | InChi: | InChI=1S/C9H11N5O/c10-8(11)7(9(12)15)14-13-6-4-2-1-3-5-6/h1-5,7H,(H3,10,11)(H2,12,15)/b14-13+/t7-/m1/s1 | Definition date: | 2020-06-22 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide |
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| WAM | Name: | 2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide | Formula: | C20 H19 N2 O3 | SMILES: | C[n+]1c(cc(c2c1cccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O | InChi: | InChI=1S/C20H18N2O3/c1-22-14(9-7-13-8-10-18(23)19(11-13)25-2)12-16(20(21)24)15-5-3-4-6-17(15)22/h3-12H,1-2H3,(H2,21,24)/p+1 | Definition date: | 2020-10-05 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | 4-carbamoyl-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium |
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| WBJ | Name: | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid | Formula: | C12 H15 N2 O7 P | SMILES: | Cc1c(c(C/N=C(/C(O)=O)C=C)c(COP(O)(O)=O)cn1)O | InChi: | InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-4,15H,1,5-6H2,2H3,(H,16,17)(H2,18,19,20)/b14-10+ | Definition date: | 2020-10-08 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid |
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| WC4 | Name: | (1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol | Formula: | C16 H19 O8 P | SMILES: | COc3c(C1C(C(C(COP(O)(=O)O)O1)O)O)cc2c(cccc2)c3 | InChi: | InChI=1S/C16H19O8P/c1-22-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(24-16)8-23-25(19,20)21/h2-7,13-18H,8H2,1H3,(H2,19,20,21)/t13-,14-,15-,16+/m1/s1 | Definition date: | 2020-10-12 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol |
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| WC7 | Name: | 6-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]thieno[2,3-c]pyridine-7(6H)-thione | Formula: | C12 H14 N O6 P S2 | SMILES: | C1=Cc3c(C(N1C2OC(C(C2)O)COP(=O)(O)O)=S)scc3 | InChi: | InChI=1S/C12H14NO6PS2/c14-8-5-10(19-9(8)6-18-20(15,16)17)13-3-1-7-2-4-22-11(7)12(13)21/h1-4,8-10,14H,5-6H2,(H2,15,16,17)/t8-,9+,10+/m0/s1 | Definition date: | 2020-10-12 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | 6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)thieno[2,3-c]pyridine-7(6H)-thione |
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| WCG | Name: | (1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol | Formula: | C16 H21 O14 P3 | SMILES: | COc2cc1ccccc1cc2C3C(C(C(COP(=O)(O)OP(O)(=O)OP(O)(O)=O)O3)O)O | InChi: | InChI=1S/C16H21O14P3/c1-26-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(28-16)8-27-32(22,23)30-33(24,25)29-31(19,20)21/h2-7,13-18H,8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t13-,14-,15-,16+/m1/s1 | Definition date: | 2020-10-13 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol |
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| WG1 | Name: | 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one | Formula: | C20 H27 F2 N5 O4 S | SMILES: | c2nc(NC1CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(C)O)=O)C(F)F | InChi: | InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1 | Definition date: | 2020-10-27 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one |
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| XEA | Name: | (3R)-1,2-oxazolidine-3-carbonitrile | Formula: | C4 H6 N2 O | SMILES: | N#CC1NOCC1 | InChi: | InChI=1S/C4H6N2O/c5-3-4-1-2-7-6-4/h4,6H,1-2H2 | Definition date: | 2020-12-14 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (3R)-1,2-oxazolidine-3-carbonitrile |
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| XEJ | Name: | (3R)-3-aminobutanamide | Formula: | C4 H10 N2 O | SMILES: | CC(N)CC(N)=O | InChi: | InChI=1S/C4H10N2O/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H2,6,7)/t3-/m1/s1 | Definition date: | 2020-12-14 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (3R)-3-aminobutanamide |
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| XGJ | Name: | (3S)-1,2,4-triazolidin-3-amine | Formula: | C2 H8 N4 | SMILES: | NC1NNCN1 | InChi: | InChI=1S/C2H8N4/c3-2-4-1-5-6-2/h2,4-6H,1,3H2/t2-/m1/s1 | Definition date: | 2020-12-16 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (3S)-1,2,4-triazolidin-3-amine |
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| XGY | Name: | (4S)-1-methylimidazolidin-4-amine | Formula: | C4 H11 N3 | SMILES: | CN1CC(NC1)N | InChi: | InChI=1S/C4H11N3/c1-7-2-4(5)6-3-7/h4,6H,2-3,5H2,1H3/t4-/m0/s1 | Definition date: | 2020-12-16 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (4S)-1-methylimidazolidin-4-amine |
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| XH1 | Name: | N-propan-2-ylurea | Formula: | C4 H10 N2 O | SMILES: | CC(C)NC(N)=O | InChi: | InChI=1S/C4H10N2O/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7) | Definition date: | 2020-12-16 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | N-propan-2-ylurea |
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| XH4 | Name: | [(3R)-pyrazolidin-3-yl]methanol | Formula: | C4 H10 N2 O | SMILES: | OCC1NNCC1 | InChi: | InChI=1S/C4H10N2O/c7-3-4-1-2-5-6-4/h4-7H,1-3H2/t4-/m1/s1 | Definition date: | 2020-12-16 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | [(3R)-pyrazolidin-3-yl]methanol |
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| XH7 | Name: | (3R)-thiolane-3-carboxylic acid | Formula: | C5 H8 O2 S | SMILES: | O=C(O)C1CSCC1 | InChi: | InChI=1S/C5H8O2S/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1 | Definition date: | 2020-12-16 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | (3R)-thiolane-3-carboxylic acid |
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| XHD | Name: | 2-cyanoacetamide | Formula: | C3 H4 N2 O | SMILES: | N#CCC(N)=O | InChi: | InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6) | Definition date: | 2020-12-16 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | 2-cyanoacetamide |
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| XHG | Name: | 1-[(2R)-oxolan-2-yl]methanamine | Formula: | C5 H11 N O | SMILES: | NCC1OCCC1 | InChi: | InChI=1S/C5H11NO/c6-4-5-2-1-3-7-5/h5H,1-4,6H2 | Definition date: | 2020-12-16 | Last modified: | 2021-06-18 | Release date: | 2021-06-23 | Identifier: | 1-[(2R)-oxolan-2-yl]methanamine |
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