 | | L6U | | Name: | (2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide | | Formula: | C28 H34 N4 O5 S | | SMILES: | O=C(NC(c1cccs1)C(=O)NC(CCc1ccccc1)C(=O)NC)CNCc1ccc(OC)cc1OC | | InChi: | InChI=1S/C28H34N4O5S/c1-29-27(34)22(14-11-19-8-5-4-6-9-19)31-28(35)26(24-10-7-15-38-24)32-25(33)18-30-17-20-12-13-21(36-2)16-23(20)37-3/h4-10,12-13,15-16,22,26,30H,11,14,17-18H2,1-3H3,(H,29,34)(H,31,35)(H,32,33)/t22-,26+/m0/s1 | | Definition date: | 2022-02-28 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | (2S)-2-{[(2S)-2-({N-[(2,4-dimethoxyphenyl)methyl]glycyl}amino)-2-(thiophen-2-yl)acetyl]amino}-N-methyl-4-phenylbutanamide |
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 | | 1LT | | Name: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide | | Formula: | C19 H22 F3 N5 O2 S | | SMILES: | O=C(Nc1nc(c(s1)c2ccnc(c2)C(C)(C)C(F)(F)F)C)N3C(C(=O)N)CCC3 | | InChi: | InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1 | | Synonyms: | Alpelisib | | Definition date: | 2013-03-22 | | Last modified: | 2022-09-30 | | Release date: | 2014-04-02 | | Identifier: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide |
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 | | L73 | | Name: | N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide | | Formula: | C30 H44 N4 O4 | | SMILES: | COc1cc(CC(NC(=O)C(Cc2ccc(cc2)C(C)(C)C)NC(=O)CNCCCC)C(=O)NC)ccc1 | | InChi: | InChI=1S/C30H44N4O4/c1-7-8-16-32-20-27(35)33-26(18-21-12-14-23(15-13-21)30(2,3)4)29(37)34-25(28(36)31-5)19-22-10-9-11-24(17-22)38-6/h9-15,17,25-26,32H,7-8,16,18-20H2,1-6H3,(H,31,36)(H,33,35)(H,34,37)/t25-,26+/m0/s1 | | Definition date: | 2022-02-28 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide |
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 | | UX2 | | Name: | 9-chloranyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine | | Formula: | C13 H8 Cl N5 O | | SMILES: | Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4 | | InChi: | InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16) | | Definition date: | 2021-03-25 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | 9-chloranyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine |
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 | | L8K | | Name: | 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one | | Formula: | C19 H24 N2 O S2 | | SMILES: | CC(C)(C)C(=O)CSc1nc2c(CCc3csc(CCC)c23)cn1 | | InChi: | InChI=1S/C19H24N2OS2/c1-5-6-14-16-13(10-23-14)8-7-12-9-20-18(21-17(12)16)24-11-15(22)19(2,3)4/h9-10H,5-8,11H2,1-4H3 | | Definition date: | 2022-03-01 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one |
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 | | MW9 | | Name: | (21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate | | Formula: | C42 H81 O10 P | | SMILES: | O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCC/C=CCCCCCCCC | | InChi: | InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/b20-18-/t39-,40+/m0/s1 | | Synonyms: | 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-(1'-rac-glycerol) | | Definition date: | 2021-10-08 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | (21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate |
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 | | L8R | | Name: | 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one | | Formula: | C19 H24 N2 O S2 | | SMILES: | CC(C)(C)C(=O)CSc1ncc2CCc3scc(CCC)c3c2n1 | | InChi: | InChI=1S/C19H24N2OS2/c1-5-6-13-10-23-14-8-7-12-9-20-18(21-17(12)16(13)14)24-11-15(22)19(2,3)4/h9-10H,5-8,11H2,1-4H3 | | Definition date: | 2022-03-01 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | 3,3-dimethyl-1-{[(9aM)-9-propyl-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}butan-2-one |
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 | | L9E | | Name: | N-(3-azanylpropyl)-3-[[(3S)-1-(2-fluorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-N-methyl-benzamide | | Formula: | C21 H25 F N4 O2 | | SMILES: | CN(CCCN)C(=O)c1cccc(N[CH]2CCN(C2=O)c3ccccc3F)c1 | | InChi: | InChI=1S/C21H25FN4O2/c1-25(12-5-11-23)20(27)15-6-4-7-16(14-15)24-18-10-13-26(21(18)28)19-9-3-2-8-17(19)22/h2-4,6-9,14,18,24H,5,10-13,23H2,1H3/t18-/m0/s1 | | Synonyms: | (S)-N-(3-aminopropyl)-3-((1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl)amino)-N-methylbenzamide | | Definition date: | 2022-06-27 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | ~{N}-(3-azanylpropyl)-3-[[(3~{S})-1-(2-fluorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-~{N}-methyl-benzamide |
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 | | PJ0 | | Name: | 3-methyl-1,5-naphthyridin-2-amine | | Formula: | C9 H9 N3 | | SMILES: | Cc1cc2ncccc2nc1N | | InChi: | InChI=1S/C9H9N3/c1-6-5-8-7(12-9(6)10)3-2-4-11-8/h2-5H,1H3,(H2,10,12) | | Definition date: | 2022-05-26 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | 3-methyl-1,5-naphthyridin-2-amine |
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 | | LU9 | | Name: | [(2R,3S,4R,5R,6R)-2-[[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-4-[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-2-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-carboxy-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-(3-nonanoyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-oxidanyl-4-[(3S)-3-oxidanyltetradecanoyl]oxy-5-[[(3R)-3-oxidanyltridecanoyl]amino]-6-phosphonatooxy-oxan-2-yl]methoxy]oxan-3-yl] phosphate | | Formula: | C93 H164 N2 O39 P2 | | SMILES: | CCCCCCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH](CO[CH]2O[CH](CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](O)CO)C(O)=O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O[P]([O-])([O-])=O)[CH](OC(=O)CCOC(=O)CCCCCCCC)[CH]2NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[CH](O[P]([O-])([O-])=O)[CH]1NC(=O)C[CH](O)CCCCCCCCCC | | InChi: | InChI=1S/C93H168N2O39P2/c1-6-11-16-21-26-30-34-38-43-48-64(99)55-77(108)129-86-78(94-72(103)54-63(98)47-42-37-33-29-24-19-14-9-4)89(134-136(119,120)121)126-70(82(86)111)61-123-88-79(95-73(104)56-65(49-44-39-35-31-27-22-17-12-7-2)125-75(106)51-46-41-36-32-28-23-18-13-8-3)87(128-76(107)52-53-122-74(105)50-45-40-25-20-15-10-5)85(133-135(116,117)118)71(127-88)62-124-92(90(112)113)58-69(81(110)84(131-92)68(102)60-97)130-93(91(114)115)57-66(100)80(109)83(132-93)67(101)59-96/h63-71,78-89,96-102,109-111H,6-62H2,1-5H3,(H,94,103)(H,95,104)(H,112,113)(H,114,115)(H2,116,117,118)(H2,119,120,121)/p-4/t63-,64+,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,92-,93-/m1/s1 | | Synonyms: | LIPOPOLYSACCHARIDE | | Definition date: | 2022-07-12 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-carboxy-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-4-(3-nonanoyloxypropanoyloxy)-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-4-[(3~{S})-3-oxidanyltetradecanoyl]oxy-5-[[(3~{R})-3-oxidanyltridecanoyl]amino]-6-phosphonatooxy-oxan-2-yl]methoxy]oxan-3-yl] phosphate |
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 | | WFW | | Name: | benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate | | Formula: | C24 H26 N8 O5 | | SMILES: | O=C(OCc1ccccc1)NC(C)(C)C1=NC(=O)C(O)=C(N1)C(=O)NCCn1ccc2c(N)ncnc21 | | InChi: | InChI=1S/C24H26N8O5/c1-24(2,31-23(36)37-12-14-6-4-3-5-7-14)22-29-16(17(33)21(35)30-22)20(34)26-9-11-32-10-8-15-18(25)27-13-28-19(15)32/h3-8,10,13,33H,9,11-12H2,1-2H3,(H,26,34)(H,31,36)(H2,25,27,28)(H,29,30,35) | | Definition date: | 2022-09-07 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate |
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 | | AU0 | | Name: | Caylin-1 | | Formula: | C30 H28 Cl4 N4 O4 | | SMILES: | COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5 | | InChi: | InChI=1S/C30H28Cl4N4O4/c1-16(2)42-25-14-19(41-3)6-7-20(25)29-36-27(17-4-8-21(31)23(33)12-17)28(18-5-9-22(32)24(34)13-18)38(29)30(40)37-11-10-35-26(39)15-37/h4-9,12-14,16,27-28H,10-11,15H2,1-3H3,(H,35,39)/t27-,28+/m0/s1 | | Synonyms: | 4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one | | Definition date: | 2021-12-01 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | 4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one |
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 | | 86G | | Name: | 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide | | Formula: | C19 H19 N3 O2 | | SMILES: | COCc1cccc(c1)CC(=O)Nc1ccc(cc1)c1c[NH]nc1 | | InChi: | InChI=1S/C19H19N3O2/c1-24-13-15-4-2-3-14(9-15)10-19(23)22-18-7-5-16(6-8-18)17-11-20-21-12-17/h2-9,11-12H,10,13H2,1H3,(H,20,21)(H,22,23) | | Definition date: | 2021-09-08 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide |
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 | | 86K | | Name: | 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one | | Formula: | C21 H22 N4 O | | SMILES: | O=C(CN(C)c1ccccc1)N1CC=C(CC1)c1c[NH]c2ncccc12 | | InChi: | InChI=1S/C21H22N4O/c1-24(17-6-3-2-4-7-17)15-20(26)25-12-9-16(10-13-25)19-14-23-21-18(19)8-5-11-22-21/h2-9,11,14H,10,12-13,15H2,1H3,(H,22,23) | | Definition date: | 2021-09-08 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one |
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 | | 86Z | | Name: | pyridin-2-ylboronic acid | | Formula: | C5 H6 B N O2 | | SMILES: | OB(O)c1ccccn1 | | InChi: | InChI=1S/C5H6BNO2/c8-6(9)5-3-1-2-4-7-5/h1-4,8-9H | | Synonyms: | 2-Pyridineboronic acid | | Definition date: | 2021-10-04 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | pyridin-2-ylboronic acid |
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 | | 87A | | Name: | N-(1-fluorocyclopropane-1-carbonyl)-3-methyl-L-valyl-(4R)-N-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-L-prolinamide | | Formula: | C49 H58 F N9 O7 S | | SMILES: | FC1(CC1)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(cc1OCCOc1ccc(CN2CCN(CC2)c2cc(nnc2N)c2ccccc2O)cc1)c1scnc1C)C(C)(C)C | | InChi: | InChI=1S/C49H58FN9O7S/c1-30-42(67-29-53-30)32-11-12-33(26-52-45(62)39-24-34(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)15-16-49)41(23-32)66-22-21-65-35-13-9-31(10-14-35)27-57-17-19-58(20-18-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,34,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t34-,39+,43-/m1/s1 | | Synonyms: | ACBi1 | | Definition date: | 2021-09-09 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | N-(1-fluorocyclopropane-1-carbonyl)-3-methyl-L-valyl-(4R)-N-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-L-prolinamide |
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 | | 7IV | | Name: | ~{N}-(4-chlorophenyl)-2-phenylmethoxy-ethanamide | | Formula: | C15 H14 Cl N O2 | | SMILES: | Clc1ccc(NC(=O)COCc2ccccc2)cc1 | | InChi: | InChI=1S/C15H14ClNO2/c16-13-6-8-14(9-7-13)17-15(18)11-19-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18) | | Definition date: | 2021-10-07 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | ~{N}-(4-chlorophenyl)-2-phenylmethoxy-ethanamide |
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 | | 9VI | | Name: | N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-1H-indazol-1-yl]acetamide | | Formula: | C34 H27 Cl F5 N9 O4 S | | SMILES: | CS(=O)(=O)Nc1nn(C)c2c1c(Cl)ccc2N1C(=O)c2cccnc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2C=CCCc21)C(F)(F)F | | InChi: | InChI=1S/C34H27ClF5N9O4S/c1-47-28-25(10-9-22(35)27(28)31(45-47)46-54(2,52)53)49-32(43-30-21(33(49)51)7-5-11-41-30)23(14-17-12-18(36)15-19(37)13-17)42-26(50)16-48-24-8-4-3-6-20(24)29(44-48)34(38,39)40/h3,5-7,9-13,15,23H,4,8,14,16H2,1-2H3,(H,42,50)(H,45,46)/t23-/m0/s1 | | Definition date: | 2021-10-29 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-1H-indazol-1-yl]acetamide |
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 | | 9WW | | Name: | N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3aM)-3-(difluoromethyl)cyclopenta[c]pyrazol-1(2H)-yl]acetamide | | Formula: | C34 H27 Cl F4 N8 O4 S | | SMILES: | CS(=O)(=O)Nc1nn(C)c2c1c(Cl)ccc2N1C(=O)c2ccccc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)CN1NC(=C2C=CC=C21)C(F)F | | InChi: | InChI=1S/C34H27ClF4N8O4S/c1-45-30-26(11-10-22(35)28(30)32(43-45)44-52(2,50)51)47-33(41-23-8-4-3-6-20(23)34(47)49)24(14-17-12-18(36)15-19(37)13-17)40-27(48)16-46-25-9-5-7-21(25)29(42-46)31(38)39/h3-13,15,24,31,42H,14,16H2,1-2H3,(H,40,48)(H,43,44)/t24-/m0/s1 | | Definition date: | 2021-10-29 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3aM)-3-(difluoromethyl)cyclopenta[c]pyrazol-1(2H)-yl]acetamide |
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 | | E4C | | Name: | (8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one | | Formula: | C22 H30 N6 O | | SMILES: | CC(C)(C)c1ccc(cc1)CNc1nc2N=C(CC(=O)n2n1)CN1CCCCC1 | | InChi: | InChI=1S/C22H30N6O/c1-22(2,3)17-9-7-16(8-10-17)14-23-20-25-21-24-18(13-19(29)28(21)26-20)15-27-11-5-4-6-12-27/h7-10H,4-6,11-15H2,1-3H3,(H,23,26) | | Definition date: | 2021-12-02 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | (8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one |
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 | | E5B | | Name: | (8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | | Formula: | C21 H28 N6 O2 | | SMILES: | CC(C)(C)c1ccc(cc1)CNc1nc2NC(CN3CCOCC3)=CC(=O)n2n1 | | InChi: | InChI=1S/C21H28N6O2/c1-21(2,3)16-6-4-15(5-7-16)13-22-19-24-20-23-17(12-18(28)27(20)25-19)14-26-8-10-29-11-9-26/h4-7,12H,8-11,13-14H2,1-3H3,(H2,22,23,24,25) | | Definition date: | 2021-12-02 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | (8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
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 | | E66 | | Name: | (8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine | | Formula: | C23 H33 N7 O | | SMILES: | CC(C)(C)c1ccc(cc1)CNc1nc2nc(CN3CCOCC3)cc(N(C)C)n2n1 | | InChi: | InChI=1S/C23H33N7O/c1-23(2,3)18-8-6-17(7-9-18)15-24-21-26-22-25-19(16-29-10-12-31-13-11-29)14-20(28(4)5)30(22)27-21/h6-9,14H,10-13,15-16H2,1-5H3,(H,24,27) | | Definition date: | 2021-12-02 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | (8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine |
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 | | GJF | | Name: | (1~{R},3~{S},6~{R},8~{R},9~{R},10~{S},12~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol | | Formula: | C20 H24 N10 O10 P2 S2 | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](O)[CH](CO[P](S)(=O)O[CH]4[CH]3O)O[CH]5n6cnc7c(N)ncnc67 | | InChi: | InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-,41+,42+/m1/s1 | | Definition date: | 2022-05-15 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | (1~{R},3~{S},6~{R},8~{R},9~{R},10~{S},12~{S},15~{R},17~{R},18~{R})-8,17-bis(6-aminopurin-9-yl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecane-9,18-diol |
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 | | 8AI | | Name: | 2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine | | Formula: | C18 H19 F N2 | | SMILES: | Fc1ccc(CN2C3=C(CCC3)C(=N)C4=C2CCC4)cc1 | | InChi: | InChI=1S/C18H19FN2/c19-13-9-7-12(8-10-13)11-21-16-5-1-3-14(16)18(20)15-4-2-6-17(15)21/h7-10,20H,1-6,11H2 | | Definition date: | 2021-12-01 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | 2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine |
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 | | 8AT | | Name: | 1,2-dimethylquinolin-4-imine | | Formula: | C11 H12 N2 | | SMILES: | CN1C(=CC(=N)c2ccccc12)C | | InChi: | InChI=1S/C11H12N2/c1-8-7-10(12)9-5-3-4-6-11(9)13(8)2/h3-7,12H,1-2H3/b12-10+ | | Definition date: | 2021-12-01 | | Last modified: | 2022-09-30 | | Release date: | 2022-10-05 | | Identifier: | 1,2-dimethylquinolin-4-imine |
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