 | | A1ADU | | Name: | (S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride | | Formula: | C23 H27 Cl2 F N4 O3 S | | SMILES: | O=C(N1CC(OCC1)c1ccccc1)c1c(Cl)cc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl | | InChi: | InChI=1S/C23H27Cl2FN4O3S/c1-28(2)18-8-9-30(14-18)34(26,32)27-17-12-19(24)22(20(25)13-17)23(31)29-10-11-33-21(15-29)16-6-4-3-5-7-16/h3-7,12-13,18,21H,8-11,14-15H2,1-2H3/t18-,21-,34-/m1/s1 | | Definition date: | 2024-01-29 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | (S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride |
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 | | A1ADV | | Name: | (S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride | | Formula: | C23 H28 Cl F N4 O3 S | | SMILES: | O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl | | InChi: | InChI=1S/C23H28ClFN4O3S/c1-27(2)19-10-11-29(15-19)33(25,31)26-18-8-9-20(21(24)14-18)23(30)28-12-13-32-22(16-28)17-6-4-3-5-7-17/h3-9,14,19,22H,10-13,15-16H2,1-2H3/t19-,22-,33-/m1/s1 | | Definition date: | 2024-01-29 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | (S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride |
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 | | A1AIV | | Name: | 4-aminobutanenitrile | | Formula: | C4 H8 N2 | | SMILES: | N#CCCCN | | InChi: | InChI=1S/C4H8N2/c5-3-1-2-4-6/h1-3,5H2 | | Definition date: | 2024-03-25 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | 4-aminobutanenitrile |
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 | | A1D67 | | Name: | 5-(2-azanylethyl)-4-methyl-1,3-thiazol-2-amine | | Formula: | C6 H11 N3 S | | SMILES: | Cc1nc(N)sc1CCN | | InChi: | InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9) | | Synonyms: | Amthamine | | Definition date: | 2024-03-29 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | 5-(2-azanylethyl)-4-methyl-1,3-thiazol-2-amine |
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 | | A1D68 | | Name: | 2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[2,3-d]pyrimidin-4-amine | | Formula: | C14 H12 Cl N3 O S | | SMILES: | COc1ccc(cc1)N(C)c2nc(Cl)nc3sccc23 | | InChi: | InChI=1S/C14H12ClN3OS/c1-18(9-3-5-10(19-2)6-4-9)12-11-7-8-20-13(11)17-14(15)16-12/h3-8H,1-2H3 | | Definition date: | 2024-03-29 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | 2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[2,3-d]pyrimidin-4-amine |
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 | | A1D69 | | Name: | 2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[3,2-d]pyrimidin-4-amine | | Formula: | C14 H12 Cl N3 O S | | SMILES: | COc1ccc(cc1)N(C)c2nc(Cl)nc3ccsc23 | | InChi: | InChI=1S/C14H12ClN3OS/c1-18(9-3-5-10(19-2)6-4-9)13-12-11(7-8-20-12)16-14(15)17-13/h3-8H,1-2H3 | | Definition date: | 2024-03-29 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | 2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[3,2-d]pyrimidin-4-amine |
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 | | A1D7A | | Name: | 4-(2-chloranylthieno[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one | | Formula: | C15 H11 Cl N4 O2 S | | SMILES: | COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccsc34 | | InChi: | InChI=1S/C15H11ClN4O2S/c1-22-8-2-3-11-10(6-8)17-12(21)7-20(11)14-13-9(4-5-23-13)18-15(16)19-14/h2-6H,7H2,1H3,(H,17,21) | | Definition date: | 2024-03-29 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | 4-(2-chloranylthieno[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one |
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 | | A1H5W | | Name: | 3-azido-L-alanine | | Formula: | C3 H7 N4 O2 | | SMILES: | N[CH](CN=[N+]=N)C(O)=O | | InChi: | InChI=1S/C3H6N4O2/c4-2(3(8)9)1-6-7-5/h2,5H,1,4H2/p+1/t2-/m0/s1 | | Definition date: | 2024-03-08 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | azanylidene-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]imino-azanium |
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 | | A1H8G | | Name: | ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate | | Formula: | C30 H36 N4 O5 | | SMILES: | CCOC(=O)C1=C(OC)N=C2[CH](CCCN2C1=O)N([CH](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C | | InChi: | InChI=1S/C30H36N4O5/c1-6-39-29(36)25-27(38-5)32-26-24(17-12-18-33(26)28(25)35)34(20(4)21-13-8-7-9-14-21)30(37)31-23-16-11-10-15-22(23)19(2)3/h7-11,13-16,19-20,24H,6,12,17-18H2,1-5H3,(H,31,37) | | Definition date: | 2024-04-16 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate |
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 | | 26X | | Name: | 1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide | | Formula: | C27 H27 N7 O2 | | SMILES: | CCC(=O)N1CC(C1)n2cc(c3ccncc3)c(n2)c4cccc(NC(=O)c5cn(cn5)C6CC6)c4 | | InChi: | InChI=1S/C27H27N7O2/c1-2-25(35)32-13-22(14-32)34-15-23(18-8-10-28-11-9-18)26(31-34)19-4-3-5-20(12-19)30-27(36)24-16-33(17-29-24)21-6-7-21/h3-5,8-12,15-17,21-22H,2,6-7,13-14H2,1H3,(H,30,36) | | Definition date: | 2023-07-11 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | 1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide |
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 | | A1L0G | | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(3-cyanophenyl)propanoyl]sulfamate | | Formula: | C20 H22 N8 O7 S | | SMILES: | N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4cccc(c4)C#N | | InChi: | InChI=1S/C20H22N8O7S/c21-6-10-2-1-3-11(4-10)12(22)5-14(29)27-36(32,33)34-7-13-16(30)17(31)20(35-13)28-9-26-15-18(23)24-8-25-19(15)28/h1-4,8-9,12-13,16-17,20,30-31H,5,7,22H2,(H,27,29)(H2,23,24,25)/t12-,13+,16+,17+,20+/m0/s1 | | Definition date: | 2024-04-12 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(3-cyanophenyl)propanoyl]sulfamate |
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 | | A1L0H | | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(2-bromophenyl)propanoyl]sulfamate | | Formula: | C19 H22 Br N7 O7 S | | SMILES: | N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccccc4Br | | InChi: | InChI=1S/C19H22BrN7O7S/c20-10-4-2-1-3-9(10)11(21)5-13(28)26-35(31,32)33-6-12-15(29)16(30)19(34-12)27-8-25-14-17(22)23-7-24-18(14)27/h1-4,7-8,11-12,15-16,19,29-30H,5-6,21H2,(H,26,28)(H2,22,23,24)/t11-,12+,15+,16+,19+/m0/s1 | | Definition date: | 2024-04-12 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(2-bromophenyl)propanoyl]sulfamate |
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 | | A1LY4 | | Name: | 4-(1H-imidazol-5-ylmethyl)piperidine | | Formula: | C9 H15 N3 | | SMILES: | C1CC(CCN1)Cc2[nH]cnc2 | | InChi: | InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12) | | Definition date: | 2024-03-12 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | 4-(1~{H}-imidazol-5-ylmethyl)piperidine |
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 | | A1LYO | | Name: | (1^2Z,4^2Z,11^2Z,14^2Z,22^2Z,25^2Z,32^2Z,35^2Z,19R,40R)-1^1,4^1,11^1,14^1,22^1,25^1,32^1,35^1-octamethyl-2,5,9,12,15,20,23,26,30,33,36,41-dodecaoxo-1^1H,4^1H,11^1H,14^1H,22^1H,25^1H,32^1H,35^1H-3,6,10,13,16,21,24,27,31,34,37,42-dodecaaza-1(2,4),11,22,32(4,2)-tetraimidazola-4,14,25,35(4,2)-tetrapyrrolacyclodotetracontaphane-19,40-diaminium | | Formula: | C58 H70 N26 O12 | | SMILES: | Cn1cc2NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)[CH](N)CCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9nc(NC(=O)[CH](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C | | InChi: | InChI=1S/C58H70N26O12/c1-77-21-29-17-35(77)51(89)61-13-9-33(59)49(87)75-41-27-83(7)47(73-41)57(95)67-31-19-38(80(4)23-31)54(92)64-16-12-44(86)70-40-26-82(6)46(72-40)56(94)66-30-18-36(78(2)22-30)52(90)62-14-10-34(60)50(88)76-42-28-84(8)48(74-42)58(96)68-32-20-37(79(3)24-32)53(91)63-15-11-43(85)69-39-25-81(5)45(71-39)55(93)65-29/h17-28,33-34H,9-16,59-60H2,1-8H3,(H,61,89)(H,62,90)(H,63,91)(H,64,92)(H,65,93)(H,66,94)(H,67,95)(H,68,96)(H,69,85)(H,70,86)(H,75,87)(H,76,88)/t33-,34-/m1/s1 | | Definition date: | 2024-02-27 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 |
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 | | 2EI | | Name: | 2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one | | Formula: | C32 H33 N5 O3 | | SMILES: | CCC(=O)N1C[CH](C[CH]1C)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4 | | InChi: | InChI=1S/C32H33N5O3/c1-4-30(38)36-18-26(14-21(36)2)37-19-29(23-10-12-33-13-11-23)31(34-37)24-6-5-7-27(16-24)40-20-22-8-9-28-25(15-22)17-35(3)32(28)39/h5-13,15-16,19,21,26H,4,14,17-18,20H2,1-3H3/t21-,26+/m1/s1 | | Definition date: | 2023-07-11 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | 2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-pyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one |
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 | | 2I0 | | Name: | 1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one | | Formula: | C27 H29 N5 O4 | | SMILES: | CCC(=O)N1CC[CH](C1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(OC)cc45 | | InChi: | InChI=1S/C27H29N5O4/c1-5-25(33)31-10-9-18(14-31)32-15-21(26(30-32)17-7-6-8-19(11-17)34-2)27-20-12-23(35-3)24(36-4)13-22(20)28-16-29-27/h6-8,11-13,15-16,18H,5,9-10,14H2,1-4H3/t18-/m0/s1 | | Definition date: | 2023-07-11 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | 1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one |
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 | | 2I6 | | Name: | 1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one | | Formula: | C25 H25 N5 O4 | | SMILES: | CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH]nc4c5cccc(OC)c5 | | InChi: | InChI=1S/C25H25N5O4/c1-4-23(31)30-12-17(13-30)34-22-9-18-20(10-21(22)33-3)26-14-27-25(18)19-11-28-29-24(19)15-6-5-7-16(8-15)32-2/h5-11,14,17H,4,12-13H2,1-3H3,(H,28,29) | | Definition date: | 2023-07-11 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | 1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one |
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 | | 2II | | Name: | 2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one | | Formula: | C31 H31 N5 O3 | | SMILES: | CCC(=O)N1CC[CH](C1)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4 | | InChi: | InChI=1S/C31H31N5O3/c1-3-29(37)35-14-11-25(18-35)36-19-28(22-9-12-32-13-10-22)30(33-36)23-5-4-6-26(16-23)39-20-21-7-8-27-24(15-21)17-34(2)31(27)38/h4-10,12-13,15-16,19,25H,3,11,14,17-18,20H2,1-2H3/t25-/m0/s1 | | Definition date: | 2023-07-11 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | 2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one |
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 | | 68X | | Name: | (2~{Z},9~{E})-~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]hexadeca-2,9-dienamide | | Formula: | C22 H39 N O6 | | SMILES: | CCCCCCC=CCCCCCC=CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O | | InChi: | InChI=1S/C22H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)23-19-21(27)20(26)17(16-24)29-22(19)28/h7-8,14-15,17,19-22,24,26-28H,2-6,9-13,16H2,1H3,(H,23,25)/b8-7+,15-14-/t17-,19-,20+,21+,22+/m0/s1 | | Definition date: | 2023-01-12 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | (2~{Z},9~{E})-~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]hexadeca-2,9-dienamide |
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 | | VV9 | | Name: | (2~{S})-2-(3-bromanyl-4-methoxy-phenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine | | Formula: | C16 H15 Br Cl N O3 S2 | | SMILES: | COc1ccc(cc1Br)[CH]2SCCN2[S](=O)(=O)c3ccc(Cl)cc3 | | InChi: | InChI=1S/C16H15BrClNO3S2/c1-22-15-7-2-11(10-14(15)17)16-19(8-9-23-16)24(20,21)13-5-3-12(18)4-6-13/h2-7,10,16H,8-9H2,1H3/t16-/m0/s1 | | Synonyms: | BMS-986122 | | Definition date: | 2023-08-21 | | Last modified: | 2024-05-24 | | Release date: | 2024-05-29 | | Identifier: | (2~{S})-2-(3-bromanyl-4-methoxy-phenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine |
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 | | WVN | | Name: | 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene | | Formula: | C40 H56 | | SMILES: | CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=C[CH]2C(=CCCC2(C)C)C | | InChi: | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3 | | Synonyms: | ALPHA-CAROTENE | | Definition date: | 2023-10-17 | | Last modified: | 2024-05-24 | | Release date: | 2024-05-29 | | Identifier: | 1,3,3-trimethyl-2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R})-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene |
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 | | M0O | | Name: | (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17R)-3-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol | | Formula: | C54 H92 O24 | | SMILES: | C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C(C)(C)O)[CH]4CC[C]5(C)[CH]6CC=C7[CH](CC[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)C7(C)C)[C]6(C)[CH](O)C[C]45C | | InChi: | InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23+,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-,52-,53+,54-/m0/s1 | | Definition date: | 2022-12-20 | | Last modified: | 2024-05-24 | | Release date: | 2024-05-29 | | Identifier: | (2~{S},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-5-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(3~{R},6~{S})-6-[(3~{S},8~{S},9~{R},10~{R},11~{S},13~{R},14~{S},17~{R})-3-[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol |
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 | | M1K | | Name: | (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2S,5R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol | | Formula: | C60 H102 O29 | | SMILES: | C[CH](CC[CH](O[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C(C)(C)O)[CH]4CC[C]5(C)[CH]6CC=C7[CH](CC[CH](O[CH]8O[CH](CO[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)[CH](O)[CH](O)[CH]8O)C7(C)C)[C]6(C)[CH](O)C[C]45C | | InChi: | InChI=1S/C60H102O29/c1-23(9-13-35(57(4,5)79)88-55-50(89-54-49(78)43(72)38(67)29(20-63)84-54)45(74)40(69)31(86-55)22-81-52-47(76)42(71)37(66)28(19-62)83-52)24-15-16-58(6)32-12-10-25-26(60(32,8)33(64)17-59(24,58)7)11-14-34(56(25,2)3)87-53-48(77)44(73)39(68)30(85-53)21-80-51-46(75)41(70)36(65)27(18-61)82-51/h10,23-24,26-55,61-79H,9,11-22H2,1-8H3/t23-,24+,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-,58-,59+,60-/m0/s1 | | Definition date: | 2022-12-22 | | Last modified: | 2024-05-24 | | Release date: | 2024-05-29 | | Identifier: | (2~{S},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},8~{S},9~{R},10~{R},11~{R},13~{R},14~{S},17~{R})-17-[(2~{S},5~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol |
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 | | YEQ | | Name: | 4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol | | Formula: | C17 H21 N3 O | | SMILES: | CC(c1ncccn1)N1CCCC(C1)c1ccc(O)cc1 | | InChi: | InChI=1S/C17H21N3O/c1-13(17-18-9-3-10-19-17)20-11-2-4-15(12-20)14-5-7-16(21)8-6-14/h3,5-10,13,15,21H,2,4,11-12H2,1H3/t13-,15+/m1/s1 | | Definition date: | 2023-12-04 | | Last modified: | 2024-05-24 | | Release date: | 2024-05-29 | | Identifier: | 4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol |
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 | | ZKV | | Name: | (3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone | | Formula: | C20 H22 Cl F2 N3 O | | SMILES: | Cc1ccc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1 | | InChi: | InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3 | | Definition date: | 2023-06-28 | | Last modified: | 2024-05-24 | | Release date: | 2024-05-29 | | Identifier: | (3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone |
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