 | | XSI | | Name: | N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid | | Formula: | C21 H23 N5 O6 S | | SMILES: | O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cn1)CCCCc1cc2C(=O)NC(N)=Nc2s1 | | InChi: | InChI=1S/C21H23N5O6S/c22-21-25-17(29)13-9-12(33-19(13)26-21)4-2-1-3-11-5-6-14(23-10-11)18(30)24-15(20(31)32)7-8-16(27)28/h5-6,9-10,15H,1-4,7-8H2,(H,24,30)(H,27,28)(H,31,32)(H3,22,25,26,29)/t15-/m0/s1 | | Definition date: | 2022-12-06 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic acid |
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 | | XSO | | Name: | N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid | | Formula: | C21 H22 F N5 O6 S | | SMILES: | O=C(O)C(CCC(=O)O)NC(=O)c1ncc(cc1F)CCCCc1cc2C(=O)N=C(N)Nc2s1 | | InChi: | InChI=1S/C21H22FN5O6S/c22-13-7-10(9-24-16(13)18(31)25-14(20(32)33)5-6-15(28)29)3-1-2-4-11-8-12-17(30)26-21(23)27-19(12)34-11/h7-9,14H,1-6H2,(H,25,31)(H,28,29)(H,32,33)(H3,23,26,27,30)/t14-/m0/s1 | | Definition date: | 2022-12-06 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | N-{5-[4-(2-amino-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]-3-fluoropyridine-2-carbonyl}-L-glutamic acid |
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 | | ZEI | | Name: | (2E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide | | Formula: | C16 H14 Cl N O2 | | SMILES: | Clc1ccc(/C=C/C(=O)Nc2cccc(OC)c2)cc1 | | InChi: | InChI=1S/C16H14ClNO2/c1-20-15-4-2-3-14(11-15)18-16(19)10-7-12-5-8-13(17)9-6-12/h2-11H,1H3,(H,18,19)/b10-7+ | | Synonyms: | SB-366791 | | Definition date: | 2023-03-08 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | (2E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide |
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 | | YB0 | | Name: | 5'-S-{2-[N'-(cyclohexylmethyl)carbamimidamido]ethyl}-N-(3-phenylpropyl)-5'-thioadenosine | | Formula: | C29 H42 N8 O3 S | | SMILES: | N=C(NCC1CCCCC1)NCCSCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O | | InChi: | InChI=1S/C29H42N8O3S/c30-29(33-16-21-10-5-2-6-11-21)32-14-15-41-17-22-24(38)25(39)28(40-22)37-19-36-23-26(34-18-35-27(23)37)31-13-7-12-20-8-3-1-4-9-20/h1,3-4,8-9,18-19,21-22,24-25,28,38-39H,2,5-7,10-17H2,(H3,30,32,33)(H,31,34,35)/t22-,24-,25-,28-/m1/s1 | | Definition date: | 2023-01-20 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | 5'-S-{2-[N'-(cyclohexylmethyl)carbamimidamido]ethyl}-N-(3-phenylpropyl)-5'-thioadenosine |
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 | | YB5 | | Name: | 5'-S-{3-[N'-(cyclohexylmethyl)carbamimidamido]propyl}-N-(3-phenylpropyl)-5'-thioadenosine | | Formula: | C30 H44 N8 O3 S | | SMILES: | N=C(NCC1CCCCC1)NCCCSCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O | | InChi: | InChI=1S/C30H44N8O3S/c31-30(34-17-22-11-5-2-6-12-22)33-15-8-16-42-18-23-25(39)26(40)29(41-23)38-20-37-24-27(35-19-36-28(24)38)32-14-7-13-21-9-3-1-4-10-21/h1,3-4,9-10,19-20,22-23,25-26,29,39-40H,2,5-8,11-18H2,(H3,31,33,34)(H,32,35,36)/t23-,25-,26-,29-/m1/s1 | | Definition date: | 2023-01-20 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | 5'-S-{3-[N'-(cyclohexylmethyl)carbamimidamido]propyl}-N-(3-phenylpropyl)-5'-thioadenosine |
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 | | UQC | | Name: | Cortisone | | Formula: | C21 H28 O5 | | SMILES: | C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)CC(=O)[CH]23 | | InChi: | InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 | | Synonyms: | (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione | | Definition date: | 2023-02-08 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | (8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione |
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 | | SF0 | | Name: | [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(23),6,10,12(21),15,17(20)-hexaen-4-yl-kappa~4~N~20~,N~21~,N~22~,N~23~]propanamido}propan-2-yl hydrogenato phosphate]rhodium (non-preferred name) | | Formula: | C62 H89 N13 O14 P Rh | | SMILES: | Cc1cc2ncn(c2cc1C)C1OC(CO)C(OP(=O)(O)OC(C)CNC(=O)CCC2(C)C(CC(N)=O)C3N4=C2C(C)=C2C(CCC(N)=O)C(C)(C)C5=CC6=N7C(=C(C)C=8C(CCC(N)=O)C(C)(CC(N)=O)C3(C)N=8[Rh]74N52)C(C)(CC(N)=O)C6CCC(N)=O)C1O | | InChi: | InChI=1S/C62H90N13O14P.Rh/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: | 2022-07-01 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | [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(23),6,10,12(21),15,17(20)-hexaen-4-yl-kappa~4~N~20~,N~21~,N~22~,N~23~]propanamido}propan-2-yl hydrogenato phosphate]rhodium (non-preferred name) |
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 | | T8E | | Name: | ~{N}-(4-ethanoylphenyl)-2-sulfanyl-propanamide | | Formula: | C11 H13 N O2 S | | SMILES: | C[CH](S)C(=O)Nc1ccc(cc1)C(C)=O | | InChi: | InChI=1S/C11H13NO2S/c1-7(13)9-3-5-10(6-4-9)12-11(14)8(2)15/h3-6,8,15H,1-2H3,(H,12,14)/t8-/m0/s1 | | Definition date: | 2020-12-17 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | ~{N}-(4-ethanoylphenyl)-2-sulfanyl-propanamide |
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 | | UCI | | Name: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form) | | Formula: | C21 H23 F3 N2 O4 S | | SMILES: | O=S(=O)(CC)N1CC(CC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1 | | InChi: | InChI=1S/C21H23F3N2O4S/c1-2-31(28,29)26-13-16(15-6-4-3-5-7-15)12-17(14-26)20(27)25-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,16-17H,2,12-14H2,1H3,(H,25,27)/t16-,17-/m1/s1 | | Definition date: | 2022-08-16 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide |
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 | | CWI | | Name: | [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] [(2~{S},3~{R},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate | | Formula: | C10 H25 O18 P3 | | SMILES: | O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O | | InChi: | InChI=1S/C10H25O18P3/c11-5(1-25-29(17,18)19)9(15)7(13)3-27-31(23,24)28-4-8(14)10(16)6(12)2-26-30(20,21)22/h5-16H,1-4H2,(H,23,24)(H2,17,18,19)(H2,20,21,22)/t5-,6+,7+,8-,9-,10+ | | Definition date: | 2021-12-14 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] [(2~{S},3~{R},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate |
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 | | KO3 | | Name: | [(1~{S},4~{S},5~{S})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol | | Formula: | C27 H42 O3 | | SMILES: | CCCCCCC(C)(C)c1cc(OC)c([CH]2C=C(CO)[CH]3C[CH]2C3(C)C)c(OC)c1 | | InChi: | InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22-/m0/s1 | | Definition date: | 2022-10-03 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | [(1~{S},4~{S},5~{S})-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol |
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 | | KO8 | | Name: | 1-[[4-[5-fluoranyl-6-[(oxan-4-ylamino)methyl]pyridin-2-yl]phenyl]methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione | | Formula: | C25 H31 F N4 O3 | | SMILES: | CC(C)CN1C(=O)CN(Cc2ccc(cc2)c3ccc(F)c(CNC4CCOCC4)n3)C1=O | | InChi: | InChI=1S/C25H31FN4O3/c1-17(2)14-30-24(31)16-29(25(30)32)15-18-3-5-19(6-4-18)22-8-7-21(26)23(28-22)13-27-20-9-11-33-12-10-20/h3-8,17,20,27H,9-16H2,1-2H3 | | Definition date: | 2022-10-03 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | 1-[[4-[5-fluoranyl-6-[(oxan-4-ylamino)methyl]pyridin-2-yl]phenyl]methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione |
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 | | I3H | | Name: | 9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide | | Formula: | C20 H15 Cl2 N5 O3 | | SMILES: | NC(=O)c1nc(nc2N(CCc3ccc(Cl)c(Cl)c3)C(=O)Nc12)c4cccc(O)c4 | | InChi: | InChI=1S/C20H15Cl2N5O3/c21-13-5-4-10(8-14(13)22)6-7-27-19-16(25-20(27)30)15(17(23)29)24-18(26-19)11-2-1-3-12(28)9-11/h1-5,8-9,28H,6-7H2,(H2,23,29)(H,25,30) | | Definition date: | 2022-02-10 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | 9-[2-(3,4-dichlorophenyl)ethyl]-2-(3-hydroxyphenyl)-8-oxidanylidene-7~{H}-purine-6-carboxamide |
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 | | LD3 | | Name: | meta-carboran-propylsulfonamid | | Formula: | C5 H8 B10 N O2 S | | SMILES: | N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]%11%13([B]47%12%18)[C]%14%16%17%19 | | InChi: | InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-5-6-4-7(5,6)9(4)10(4)8(4,6)11(5,6)13(5)12(5,7,9)15(9,10,13)14(8,10,11)13/h1-3H2,(H2,16,17,18) | | Definition date: | 2022-06-30 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 |
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 | | KFL | | Name: | 6-[(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}-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)hexanamide | | Formula: | C20 H36 N4 O3 S | | SMILES: | CC1(C)CC(CC(C)(C)N1O)NC(=O)CCCCC[CH]2SC[CH]3NC(=O)N[CH]23 | | InChi: | InChI=1S/C20H36N4O3S/c1-19(2)10-13(11-20(3,4)24(19)27)21-16(25)9-7-5-6-8-15-17-14(12-28-15)22-18(26)23-17/h13-15,17,27H,5-12H2,1-4H3,(H,21,25)(H2,22,23,26)/t14-,15-,17-/m0/s1 | | Definition date: | 2022-05-25 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | 6-[(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}-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)hexanamide |
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 | | DVS | | Name: | 5'-S-[3-(N'-benzylcarbamimidamido)propyl]-5'-thioadenosine | | Formula: | C21 H28 N8 O3 S | | SMILES: | N=C(NCc1ccccc1)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C21H28N8O3S/c22-18-15-19(27-11-26-18)29(12-28-15)20-17(31)16(30)14(32-20)10-33-8-4-7-24-21(23)25-9-13-5-2-1-3-6-13/h1-3,5-6,11-12,14,16-17,20,30-31H,4,7-10H2,(H2,22,26,27)(H3,23,24,25)/t14-,16-,17-,20-/m1/s1 | | Definition date: | 2023-04-26 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | 5'-S-[3-(N'-benzylcarbamimidamido)propyl]-5'-thioadenosine |
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 | | OKR | | Name: | [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | | Formula: | C20 H28 N10 O21 P4 | | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]4n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]3O | | InChi: | InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-53(39,40)49-12-10(32)6(2-46-54(41,42)51-55(43,44)50-52(36,37)38)48-18(12)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H,39,40)(H,41,42)(H,43,44)(H2,36,37,38)(H3,21,25,27,34)(H3,22,26,28,35)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 | | Definition date: | 2022-05-10 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
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 | | OKX | | Name: | [(2~{R},3~{R},4~{R},5~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid | | Formula: | C21 H30 N10 O19 P4 | | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 | | InChi: | InChI=1S/C21H30N10O19P4/c22-15-9-16(25-3-24-15)30(4-26-9)19-13(34)11(32)7(47-19)2-46-54(43,44)49-14-12(33)8(1-45-51(36,37)6-52(38,39)50-53(40,41)42)48-20(14)31-5-27-10-17(31)28-21(23)29-18(10)35/h3-5,7-8,11-14,19-20,32-34H,1-2,6H2,(H,36,37)(H,38,39)(H,43,44)(H2,22,24,25)(H2,40,41,42)(H3,23,28,29,35)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 | | Definition date: | 2022-05-11 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | [(2~{R},3~{R},4~{R},5~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid |
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 | | JFI | | Name: | ~{N}-(2-morpholin-4-ylethyl)-4-(pyridin-4-ylmethyl)benzamide | | Formula: | C19 H23 N3 O2 | | SMILES: | O=C(NCCN1CCOCC1)c2ccc(Cc3ccncc3)cc2 | | InChi: | InChI=1S/C19H23N3O2/c23-19(21-9-10-22-11-13-24-14-12-22)18-3-1-16(2-4-18)15-17-5-7-20-8-6-17/h1-8H,9-15H2,(H,21,23) | | Definition date: | 2022-04-26 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | ~{N}-(2-morpholin-4-ylethyl)-4-(pyridin-4-ylmethyl)benzamide |
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 | | JI6 | | Name: | (6~{S})-6-[(1~{R})-1-oxidanylethyl]-2,4-dioxa-7$l^{4}-aza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one | | Formula: | C11 H11 Cu N O4 | | SMILES: | C[CH](O)[CH]1N=Cc2ccccc2O[Cu]OC1=O | | InChi: | InChI=1S/C11H13NO4.Cu/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14 | | Definition date: | 2022-08-16 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | (6~{S})-6-[(1~{R})-1-oxidanylethyl]-2,4-dioxa-7$l^{4}-aza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(13),7,9,11-tetraen-5-one |
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 | | 8IJ | | Name: | (2R)-3-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctadecanoate | | Formula: | C45 H87 O13 P | | SMILES: | OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t37-,40-,41-,42+,43-,44-,45-/m1/s1 | | Definition date: | 2023-04-20 | | Last modified: | 2023-05-05 | | Release date: | 2023-05-10 | | Identifier: | (2R)-3-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctadecanoate |
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 | | HB6 | | Name: | 2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-[4-(2-diethoxyphosphorylethanoylamino)phenyl]sulfonyl-amino]ethanamide | | Formula: | C33 H38 N5 O11 P S2 | | SMILES: | CCO[P](=O)(CC(=O)Nc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24)OCC | | InChi: | InChI=1S/C33H38N5O11PS2/c1-4-48-50(42,49-5-2)22-33(41)36-23-10-14-25(15-11-23)51(43,44)37(20-31(34)39)29-18-19-30(28-9-7-6-8-27(28)29)38(21-32(35)40)52(45,46)26-16-12-24(47-3)13-17-26/h6-19H,4-5,20-22H2,1-3H3,(H2,34,39)(H2,35,40)(H,36,41) | | Definition date: | 2022-05-25 | | Last modified: | 2023-04-28 | | Release date: | 2023-05-03 | | Identifier: | 2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-[4-(2-diethoxyphosphorylethanoylamino)phenyl]sulfonyl-amino]ethanamide |
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 | | Y43 | | Name: | 2'-deoxyinosine 5'-triphosphate | | Formula: | C10 H15 N4 O13 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(CC1O)n1cnc2c1NC=NC2=O | | InChi: | InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1 | | Definition date: | 2023-01-03 | | Last modified: | 2023-04-28 | | Release date: | 2023-05-03 | | Identifier: | 2'-deoxyinosine 5'-(tetrahydrogen triphosphate) |
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 | | ZU6 | | Name: | 3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid | | Formula: | C14 H15 N3 O4 | | SMILES: | O=C(O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NC | | InChi: | InChI=1S/C14H15N3O4/c1-15-12(18)8-17-11(6-7-13(19)20)16-10-5-3-2-4-9(10)14(17)21/h2-5H,6-8H2,1H3,(H,15,18)(H,19,20) | | Definition date: | 2023-04-03 | | Last modified: | 2023-04-28 | | Release date: | 2023-05-03 | | Identifier: | 3-{3-[2-(methylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid |
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 | | ZU9 | | Name: | 3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid | | Formula: | C20 H19 N3 O4 | | SMILES: | O=C(O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NCc1ccccc1 | | InChi: | InChI=1S/C20H19N3O4/c24-18(21-12-14-6-2-1-3-7-14)13-23-17(10-11-19(25)26)22-16-9-5-4-8-15(16)20(23)27/h1-9H,10-13H2,(H,21,24)(H,25,26) | | Definition date: | 2023-04-03 | | Last modified: | 2023-04-28 | | Release date: | 2023-05-03 | | Identifier: | 3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid |
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