 | | TTX | | Name: | TENTOXIN | | Formula: | C22 H30 N4 O4 | | SMILES: | O=C1NC(C(=O)N(/C(C(=O)NCC(=O)N(C)C1C)=Cc2ccccc2)C)CC(C)C | | InChi: | InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1 | | Definition date: | 2002-01-14 | | Last modified: | 2021-05-11 | | Identifier: | (3S,6S,12Z)-1,6,7-trimethyl-3-(2-methylpropyl)-12-(phenylmethylidene)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone |
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 | | X12 | | Name: | 2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid | | Formula: | C96 H153 N31 O25 | | SMILES: | C[CH](O)[CH](NC(=O)[CH](N)CCCNC(N)=N)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCC[CH](NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCCCC[CH](NC(=O)[CH](CCCCNC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCC(O)=O | | InChi: | InChI=1S/C96H153N31O25/c1-50(128)74(124-78(138)62(97)15-11-41-112-93(101)102)89(149)120-69(45-54-22-30-58(132)31-23-54)84(144)110-39-9-5-19-66(118-87(147)71(47-56-26-34-60(134)35-27-56)122-91(151)76(52(3)130)126-80(140)64(99)17-13-43-114-95(105)106)82(142)109-38-8-6-20-67(83(143)116-49-73(136)137)117-86(146)68(119-88(148)72(48-57-28-36-61(135)37-29-57)123-92(152)77(53(4)131)127-81(141)65(100)18-14-44-115-96(107)108)21-7-10-40-111-85(145)70(46-55-24-32-59(133)33-25-55)121-90(150)75(51(2)129)125-79(139)63(98)16-12-42-113-94(103)104/h22-37,50-53,62-72,74-77,128-135H,5-21,38-49,97-100H2,1-4H3,(H,109,142)(H,110,144)(H,111,145)(H,116,143)(H,117,146)(H,118,147)(H,119,148)(H,120,149)(H,121,150)(H,122,151)(H,123,152)(H,124,138)(H,125,139)(H,126,140)(H,127,141)(H,136,137)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)/t50-,51-,52-,53-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,74-,75-,76-,77-/m1/s1 | | Definition date: | 2008-06-11 | | Last modified: | 2021-05-11 | | Identifier: | 2-[[(2~{S})-2,6-bis[[(2~{S})-2,6-bis[[(2~{R})-2-[[(2~{R},3~{R})-2-[[(2~{R})-2-azanyl-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid |
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 | | CDL | | Name: | CARDIOLIPIN | | Formula: | C81 H156 O17 P2 | | SMILES: | CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](O)CO[P]([O-])(=O)OC[CH](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/t76-,77-/m1/s1 | | Synonyms: | DIPHOSPHATIDYL GLYCEROL | | Definition date: | 1999-11-19 | | Last modified: | 2021-05-11 | | Identifier: | [3-[[(2~{R})-2,3-di(octadecanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxy-2-oxidanyl-propyl] [(2~{R})-2,3-di(octadecanoyloxy)propyl] phosphate |
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 | | 3AU | | Name: | 3-[(3S)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen phosphate) | | Formula: | C13 H20 N3 O11 P | | SMILES: | O=C(O)C(N)CCN1C(=O)C=CN(C1=O)C2OC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C13H20N3O11P/c14-6(12(20)21)1-3-15-8(17)2-4-16(13(15)22)11-10(19)9(18)7(27-11)5-26-28(23,24)25/h2,4,6-7,9-11,18-19H,1,3,5,14H2,(H,20,21)(H2,23,24,25)/t6-,7+,9+,10+,11+/m0/s1 | | Definition date: | 2011-01-18 | | Last modified: | 2021-05-11 | | Identifier: | 3-[(3S)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen phosphate) |
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 | | CPH | | Name: | (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose | | Formula: | C21 H24 O9 | | SMILES: | CC(O)C(O)C(=O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O | | InChi: | InChI=1S/C21H24O9/c1-7-12(23)6-10-4-9-5-11(21(30-3)20(29)16(25)8(2)22)17(26)19(28)14(9)18(27)13(10)15(7)24/h4,6,8,11,16-17,21-27H,5H2,1-3H3/t8-,11-,16+,17+,21+/m1/s1 | | Synonyms: | None | | Definition date: | 1999-07-08 | | Last modified: | 2021-05-11 | | Identifier: | (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-xylulose |
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 | | 01P | | Name: | N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine | | Formula: | C24 H24 N6 O2 | | SMILES: | n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOCC3)cc4)cccc5 | | InChi: | InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29) | | Definition date: | 2011-02-17 | | Last modified: | 2021-05-11 | | Identifier: | N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine |
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 | | U8B | | Name: | (2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid | | Formula: | C22 H29 N5 O9 S2 | | SMILES: | N[CH](CCC(=O)N[CH](CS[C]1(Cc2ccccc2)NC(=O)[C](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O | | InChi: | InChI=1S/C22H29N5O9S2/c23-13(18(33)34)6-7-15(29)25-14(17(32)24-9-16(30)31)10-38-22(8-12-4-2-1-3-5-12)20(36)26-21(37,11-28)19(35)27-22/h1-5,13-14,28,37H,6-11,23H2,(H,24,32)(H,25,29)(H,26,36)(H,27,35)(H,30,31)(H,33,34)/t13-,14-,21+,22+/m0/s1 | | Definition date: | 2021-01-28 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | (2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid |
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 | | YQJ | | Name: | N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine | | Formula: | C21 H34 N6 O2 | | SMILES: | CN(C)CCCNc1nc2cc(OC)c(OC)cc2c(n1)N1CCC(C1)N(C)C | | InChi: | InChI=1S/C21H34N6O2/c1-25(2)10-7-9-22-21-23-17-13-19(29-6)18(28-5)12-16(17)20(24-21)27-11-8-15(14-27)26(3)4/h12-13,15H,7-11,14H2,1-6H3,(H,22,23,24) | | Definition date: | 2021-03-22 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine |
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 | | KK6 | | Name: | 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile | | Formula: | C31 H29 F N6 O3 | | SMILES: | COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC | | InChi: | InChI=1S/C31H29FN6O3/c1-40-28-14-24-26(15-29(28)41-2)34-19-35-30(24)36-11-9-20(10-12-36)17-37-18-21-5-3-4-6-27(21)38(31(37)39)23-7-8-25(32)22(13-23)16-33/h3-8,13-15,19-20H,9-12,17-18H2,1-2H3 | | Definition date: | 2020-06-24 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4~{H}-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile |
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 | | XVD | | Name: | 6-[2-chloro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-ol | | Formula: | C14 H8 Cl F3 N2 O2 | | SMILES: | n3c2c(cc(c1c(cccc1Cl)OC(F)(F)F)cc2)nc3O | | InChi: | InChI=1S/C14H8ClF3N2O2/c15-8-2-1-3-11(22-14(16,17)18)12(8)7-4-5-9-10(6-7)20-13(21)19-9/h1-6H,(H2,19,20,21) | | Definition date: | 2021-01-15 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | 6-[2-chloro-6-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-ol |
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 | | V5M | | Name: | (2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid | | Formula: | C19 H18 O6 | | SMILES: | c1(c(cc(cc1)C=Cc2cc(cc(c2O)OC)C=CC(=O)O)OC)O | | InChi: | InChI=1S/C19H18O6/c1-24-16-10-12(4-7-15(16)20)3-6-14-9-13(5-8-18(21)22)11-17(25-2)19(14)23/h3-11,20,23H,1-2H3,(H,21,22)/b6-3+,8-5+ | | Definition date: | 2020-06-30 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | (2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid |
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 | | V5P | | Name: | lignostilbene | | Formula: | C16 H16 O4 | | SMILES: | c1(ccc(O)c(c1)OC)C=Cc2cc(c(cc2)O)OC | | InChi: | InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+ | | Synonyms: | 4,4'-[(E)-ethene-1,2-diyl]bis(2-methoxyphenol) | | Definition date: | 2020-06-30 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | 4,4'-[(E)-ethene-1,2-diyl]bis(2-methoxyphenol) |
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 | | YDY | | Name: | (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide | | Formula: | C26 H26 F8 N2 O6 S2 | | SMILES: | c1(C(C(F)(F)F)(F)C(F)(F)F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS(C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O | | InChi: | InChI=1S/C26H26F8N2O6S2/c1-22(38,13-43(2,39)40)21(37)36-19-11-12-23(44(41,42)15-5-3-14(27)4-6-15)16(19)7-9-18-17(23)8-10-20(35-18)24(28,25(29,30)31)26(32,33)34/h3-6,8,10,16,19,38H,7,9,11-13H2,1-2H3,(H,36,37)/t16-,19+,22+,23-/m0/s1 | | Definition date: | 2021-02-23 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide |
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 | | UUB | | Name: | (E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide | | Formula: | C30 H33 Cl N6 O2 | | SMILES: | CN(C)CC=CC(=O)Nc1ccc(O[CH]2CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45)cc1 | | InChi: | InChI=1S/C30H33ClN6O2/c1-37(2)16-6-11-28(38)34-20-12-14-22(15-13-20)39-23-8-5-7-21(17-23)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h3-4,6,9-15,18-19,21,23,32H,5,7-8,16-17H2,1-2H3,(H,34,38)(H,33,35,36)/t21-,23-/m1/s1 | | Synonyms: | (~{E})-~{N}-[4-[(1~{R},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide | | Definition date: | 2021-03-19 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | (~{E})-~{N}-[4-[(1~{R},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide |
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 | | ZL7 | | Name: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name) | | Formula: | C23 H31 F4 N3 O5 S | | SMILES: | OC(C(CC)NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1CC1 | | InChi: | InChI=1S/C23H31F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-20,29,31H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,19+,20-/m0/s1 | | Definition date: | 2021-05-04 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name) |
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 | | Y21 | | Name: | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid | | Formula: | C20 H22 F N3 O4 | | SMILES: | c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F | | InChi: | InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1 | | Definition date: | 2021-01-27 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid |
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 | | W5Y | | Name: | 5'-O-(L-phenylalanylsulfamoyl)adenosine | | Formula: | C19 H23 N7 O7 S | | SMILES: | c1ccccc1CC(N)C(=O)NS(=O)(OCC2OC(C(C2O)O)n3c4c(nc3)c(ncn4)N)=O | | InChi: | InChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1 | | Definition date: | 2020-09-29 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | 5'-O-(L-phenylalanylsulfamoyl)adenosine |
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 | | MW8 | | Name: | 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide | | Formula: | C27 H25 Br N4 O2 | | SMILES: | Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5 | | InChi: | InChI=1S/C27H25BrN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2 | | Definition date: | 2019-10-25 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide |
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 | | PN8 | | Name: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol | | Formula: | C7 H14 N3 O4 | | SMILES: | O[CH]1C[CH](O)[CH](CN[N]#N)[CH](O)[CH]1O | | InChi: | InChI=1S/C7H14N3O4/c8-10-9-2-3-4(11)1-5(12)7(14)6(3)13/h3-7,9,11-14H,1-2H2/t3-,4-,5-,6+,7+/m0/s1 | | Definition date: | 2020-04-26 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[(azanylidyne-$l^{4}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol |
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 | | PO8 | | Name: | (1~{R},2~{S},3~{S},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol | | Formula: | C7 H16 N O5 | | SMILES: | [NH3+][CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO | | InChi: | InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/p+1/t2-,3+,4+,5-,6-,7-/m0/s1 | | Definition date: | 2020-04-26 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | [(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]azanium |
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 | | PWB | | Name: | 3',3'-c-[2'FdAMP-2'FdAM(PS)] | | Formula: | C20 H24 F2 N10 O9 P2 S | | SMILES: | [NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67 | | InChi: | InChI=1S/C20H22F2N10O9P2S/c21-9-13-8(39-19(9)31-5-29-11-15(23)25-3-27-17(11)31)2-37-43(35,44)41-14-7(1-36-42(33,34)40-13)38-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,44)(H2,23,25,27)(H2,24,26,28)/p+2/t7-,8-,9-,10-,13-,14-,19-,20-,43-/m1/s1 | | Synonyms: | 9-[(1~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine | | Definition date: | 2020-04-29 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | [9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-azaniumylpurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-yl]azanium |
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 | | PZK | | Name: | 4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile | | Formula: | C15 H11 F N6 | | SMILES: | Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N | | InChi: | InChI=1S/C15H11FN6/c16-12-3-1-2-10(4-12)7-22-8-11(6-21-22)14-13(5-17)15(18)20-9-19-14/h1-4,6,8-9H,7H2,(H2,18,19,20) | | Definition date: | 2020-05-04 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | 4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile |
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 | | Q0E | | Name: | 4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile | | Formula: | C14 H11 N7 | | SMILES: | Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N | | InChi: | InChI=1S/C14H11N7/c15-4-12-13(18-9-19-14(12)16)11-6-20-21(8-11)7-10-2-1-3-17-5-10/h1-3,5-6,8-9H,7H2,(H2,16,18,19) | | Definition date: | 2020-05-04 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | 4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile |
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 | | Q0H | | Name: | 4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile | | Formula: | C15 H10 F2 N6 | | SMILES: | Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N | | InChi: | InChI=1S/C15H10F2N6/c16-12-2-1-9(3-13(12)17)6-23-7-10(5-22-23)14-11(4-18)15(19)21-8-20-14/h1-3,5,7-8H,6H2,(H2,19,20,21) | | Definition date: | 2020-05-04 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | 4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile |
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 | | Q0N | | Name: | 4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile | | Formula: | C14 H17 N7 O | | SMILES: | Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N | | InChi: | InChI=1S/C14H17N7O/c15-7-12-13(17-10-18-14(12)16)11-8-19-21(9-11)2-1-20-3-5-22-6-4-20/h8-10H,1-6H2,(H2,16,17,18) | | Definition date: | 2020-05-04 | | Last modified: | 2021-05-07 | | Release date: | 2021-05-12 | | Identifier: | 4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile |
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