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A1IYQ
A1IYQ
Name:~{N}-methyl-~{N}-[[(3~{R})-1-(phenylmethyl)pyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
Formula:C23 H26 N2 O2 S
SMILES:CN(C[CH]1CCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
InChi:InChI=1S/C23H26N2O2S/c1-24(16-20-13-14-25(18-20)17-19-7-3-2-4-8-19)28(26,27)23-12-11-21-9-5-6-10-22(21)15-23/h2-12,15,20H,13-14,16-18H2,1H3
Definition date:2025-01-14
Last modified:2025-06-27
Release date:2025-07-02
Identifier:~{N}-methyl-~{N}-[[(3~{R})-1-(phenylmethyl)pyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
A1IZO
A1IZO
Name:sulfato-terphen[3]arene complex
Formula:C57 H42 O48 S12
SMILES:O[S](=O)(=O)Oc1cc(O[S](O)(=O)=O)c2cc1Cc3cc(c(O[S](O)(=O)=O)cc3O[S](O)(=O)=O)c4ccc(cc4)c5cc(Cc6cc(c(O[S](O)(=O)=O)cc6O[S](O)(=O)=O)c7ccc(cc7)c8cc(Cc9cc(c(O[S](O)(=O)=O)cc9O[S](O)(=O)=O)c%10ccc2cc%10)c(O[S](O)(=O)=O)cc8O[S](O)(=O)=O)c(O[S](O)(=O)=O)cc5O[S](O)(=O)=O
InChi:InChI=1S/C57H42O48S12/c58-106(59,60)94-46-22-52(100-112(76,77)78)40-16-34(46)13-36-18-42(54(102-114(82,83)84)24-48(36)96-108(64,65)66)30-5-7-32(8-6-30)44-20-38(50(98-110(70,71)72)26-56(44)104-116(88,89)90)15-39-21-45(57(105-117(91,92)93)27-51(39)99-111(73,74)75)33-11-9-31(10-12-33)43-19-37(49(97-109(67,68)69)25-55(43)103-115(85,86)87)14-35-17-41(29-2-1-28(40)3-4-29)53(101-113(79,80)81)23-47(35)95-107(61,62)63/h1-12,16-27H,13-15H2,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)
Definition date:2025-01-23
Last modified:2025-06-27
Release date:2025-07-02
A1L2O
A1L2O
Name:(2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]ethanoyl]amino]-2-oxidanylidene-ethyl]-5-[[4-(1-methylpyridin-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
Formula:C22 H24 N8 O8 P S4
SMILES:CCON=C(C(=O)N[CH](C=O)[CH]1NC(=C(CS1)Sc2scc(n2)c3cc[n+](C)cc3)C(O)=O)c4nsc(N[P](O)(O)=O)n4
InChi:InChI=1S/C22H23N8O8PS4/c1-3-38-27-16(17-26-21(43-29-17)28-39(35,36)37)18(32)23-12(8-31)19-25-15(20(33)34)14(10-40-19)42-22-24-13(9-41-22)11-4-6-30(2)7-5-11/h4-9,12,19,25H,3,10H2,1-2H3,(H4-,23,26,28,29,32,33,34,35,36,37)/p+1/b27-16-/t12-,19-/m1/s1
Definition date:2024-07-01
Last modified:2025-06-27
Release date:2025-07-02
Identifier:(2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]ethanoyl]amino]-2-oxidanylidene-ethyl]-5-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
A1L2P
A1L2P
Name:(2~{S})-1-[[4-methoxy-2-[(2-methyl-3-phenyl-phenyl)methoxy]pyrimidin-5-yl]methyl]piperidine-2-carboxylic acid
Formula:C26 H29 N3 O4
SMILES:COc1nc(OCc2cccc(c2C)c3ccccc3)ncc1CN4CCCC[CH]4C(O)=O
InChi:InChI=1S/C26H29N3O4/c1-18-20(11-8-12-22(18)19-9-4-3-5-10-19)17-33-26-27-15-21(24(28-26)32-2)16-29-14-7-6-13-23(29)25(30)31/h3-5,8-12,15,23H,6-7,13-14,16-17H2,1-2H3,(H,30,31)/t23-/m0/s1
Definition date:2024-07-03
Last modified:2025-06-27
Release date:2025-07-02
Identifier:(2~{S})-1-[[4-methoxy-2-[(2-methyl-3-phenyl-phenyl)methoxy]pyrimidin-5-yl]methyl]piperidine-2-carboxylic acid
A1L7D
A1L7D
Name:5-(1-methyl-5-oxidanyl-pyrazol-4-yl)carbonyl-2-(phenylmethyl)isoindole-1,3-dione
Formula:C20 H15 N3 O4
SMILES:Cn1ncc(c1O)C(=O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2
InChi:InChI=1S/C20H15N3O4/c1-22-18(25)16(10-21-22)17(24)13-7-8-14-15(9-13)20(27)23(19(14)26)11-12-5-3-2-4-6-12/h2-10,25H,11H2,1H3
Definition date:2025-01-22
Last modified:2025-06-27
Release date:2025-07-02
Identifier:5-(1-methyl-5-oxidanyl-pyrazol-4-yl)carbonyl-2-(phenylmethyl)isoindole-1,3-dione
A1L8Q
A1L8Q
Name:Menaquinone 10
Formula:C61 H88 O2
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
InChi:InChI=1S/C61H88O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26-,48-28+,49-30+,50-32-,51-34+,52-36+,53-38+,54-40+,55-44+
Synonyms:menaquinone-10
Definition date:2025-03-14
Last modified:2025-06-27
Release date:2025-07-02
Identifier:2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{Z},26~{E},30~{E},34~{Z})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methyl-naphthalene-1,4-dione
6FM
6FM
Name:2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate)
Formula:C12 H13 F N5 O6 P
SMILES:c21n(cnc1c(nc(n2)F)N)C3CC(C(C#C)(O3)COP(O)(=O)O)O
InChi:InChI=1S/C12H13FN5O6P/c1-2-12(4-23-25(20,21)22)6(19)3-7(24-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1
Definition date:2016-03-30
Last modified:2025-06-26
Release date:2016-08-03
Identifier:2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate)
ACO
ACO
Name:ACETYL COENZYME *A
Formula:C23 H38 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
InChi:InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
Definition date:1999-07-08
Last modified:2025-06-26
Identifier:S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} ethanethioate (non-preferred name)
PKZ
PKZ
Name:Palmitoyl-CoA
Formula:C37 H66 N7 O17 P3 S
SMILES:C(CC(SCCNC(CCNC(C(C(C)(COP(OP(OCC3C(C(C(n2c1ncnc(c1nc2)N)O3)O)OP(O)(O)=O)(=O)O)(O)=O)C)O)=O)=O)=O)CCCCCCCCCCCCC
InChi:InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1
Definition date:2015-09-29
Last modified:2025-06-24
Release date:2016-08-31
Identifier:S-{(3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} hexadecanethioate (non-preferred name)
VDU
VDU
Name:fluorolissoclimide
Formula:C20 H30 F N O4
SMILES:CC1(C)C[CH](F)C[C]2(C)[CH](C[CH](O)[CH]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12
InChi:InChI=1S/C20H30FNO4/c1-10-13(6-15(24)12-5-17(25)22-18(12)26)20(4)9-11(21)8-19(2,3)16(20)7-14(10)23/h11-16,23-24H,1,5-9H2,2-4H3,(H,22,25,26)/t11-,12+,13-,14-,15-,16-,20+/m0/s1
Synonyms:(3R)-3-[(1S)-2-[(1R,3S,4aS,7S,8aS)-7-fluoranyl-5,5,8a-trimethyl-2-methylidene-3-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
Definition date:2023-09-12
Last modified:2025-06-20
Release date:2025-06-25
Identifier:(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-7-fluoranyl-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
A1AIR
A1AIR
Name:1-[(4R,8R)-2-[(4M,7P)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methyl-1H-indazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propan-1-one
Formula:C34 H32 F2 N6 O3 S
SMILES:CCC(=O)N1CCn2nc(cc2C1C)c1nc(c2ccsc2c1c1c(F)cc(F)cc1OCCOC)c1ccc2n(C)ncc2c1
InChi:InChI=1S/C34H32F2N6O3S/c1-5-29(43)41-9-10-42-27(19(41)2)17-25(39-42)33-31(30-24(36)15-22(35)16-28(30)45-12-11-44-4)34-23(8-13-46-34)32(38-33)20-6-7-26-21(14-20)18-37-40(26)3/h6-8,13-19H,5,9-12H2,1-4H3/t19-/m1/s1
Definition date:2024-03-22
Last modified:2025-06-20
Release date:2025-06-25
Identifier:1-[(4R,8R)-2-[(4M,7P)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methyl-1H-indazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propan-1-one
A1ASE
A1ASE
Name:8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-(2-hydroxyethoxy)-4-propyl-2H-1-benzopyran-2-one
Formula:C24 H25 N O5
SMILES:OCCOc1ccc2c(OC(=O)C=C2CCC)c1C(=O)N1CCCc2ccccc21
InChi:InChI=1S/C24H25NO5/c1-2-6-17-15-21(27)30-23-18(17)10-11-20(29-14-13-26)22(23)24(28)25-12-5-8-16-7-3-4-9-19(16)25/h3-4,7,9-11,15,26H,2,5-6,8,12-14H2,1H3
Synonyms:obex 5c
Definition date:2024-05-16
Last modified:2025-06-20
Release date:2025-06-25
Identifier:8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-(2-hydroxyethoxy)-4-propyl-2H-1-benzopyran-2-one
A1AZB
A1AZB
Name:N-[(3M)-3-(2-carbamimidamido-4-methyl-1,3-thiazol-5-yl)phenyl]-4-fluorobenzamide
Formula:C18 H16 F N5 O S
SMILES:Cc1nc(NC(N)=N)sc1c1cccc(NC(=O)c2ccc(F)cc2)c1
InChi:InChI=1S/C18H16FN5OS/c1-10-15(26-18(22-10)24-17(20)21)12-3-2-4-14(9-12)23-16(25)11-5-7-13(19)8-6-11/h2-9H,1H3,(H,23,25)(H4,20,21,22,24)
Definition date:2024-07-15
Last modified:2025-06-20
Release date:2025-06-25
Identifier:N-[(3M)-3-(2-carbamimidamido-4-methyl-1,3-thiazol-5-yl)phenyl]-4-fluorobenzamide
A1B7W
A1B7W
Name:Adagrasib
Formula:C32 H35 Cl F N7 O2
SMILES:CN1CCCC1COc1nc2CN(CCc2c(n1)N1CC(CC#N)N(CC1)C(=O)C(=C)F)c1cccc2cccc(Cl)c21
InChi:InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1
Synonyms:[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
Definition date:2025-04-04
Last modified:2025-06-20
Release date:2025-06-25
Identifier:[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
A1B8A
A1B8A
Name:3'-deoxy-3'-(L-lysylamino)adenosine 5'-(dihydrogen phosphate)
Formula:C16 H27 N8 O7 P
SMILES:NCCCCC(N)C(=O)NC1C(COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O
InChi:InChI=1S/C16H27N8O7P/c17-4-2-1-3-8(18)15(26)23-10-9(5-30-32(27,28)29)31-16(12(10)25)24-7-22-11-13(19)20-6-21-14(11)24/h6-10,12,16,25H,1-5,17-18H2,(H,23,26)(H2,19,20,21)(H2,27,28,29)/t8-,9+,10+,12+,16+/m0/s1
Definition date:2025-04-09
Last modified:2025-06-20
Release date:2025-06-25
Identifier:3'-deoxy-3'-(L-lysylamino)adenosine 5'-(dihydrogen phosphate)
A1BV8
A1BV8
Name:(3M)-3-[(4P)-2-chloro-4-(6-methylpyridin-2-yl)phenyl]-1-{2-[2-(dimethylamino)ethoxy]ethyl}-1,6-naphthyridin-2(1H)-one
Formula:C26 H27 Cl N4 O2
SMILES:Cc1cccc(n1)c1ccc(C2=Cc3cnccc3N(CCOCCN(C)C)C2=O)c(Cl)c1
InChi:InChI=1S/C26H27ClN4O2/c1-18-5-4-6-24(29-18)19-7-8-21(23(27)16-19)22-15-20-17-28-10-9-25(20)31(26(22)32)12-14-33-13-11-30(2)3/h4-10,15-17H,11-14H2,1-3H3
Definition date:2025-02-05
Last modified:2025-06-20
Release date:2025-06-25
Identifier:(3M)-3-[(4P)-2-chloro-4-(6-methylpyridin-2-yl)phenyl]-1-{2-[2-(dimethylamino)ethoxy]ethyl}-1,6-naphthyridin-2(1H)-one
A1A8B
A1A8B
Name:(2S)-1-{[(S)-{[(1S,2R,3R,4S,5S,6R)-2-[(6-O-hexadecanoyl-beta-L-gulopyranosyl)oxy]-3,4,5-trihydroxy-6-{[beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl 10-methyloctadecanoate
Formula:C90 H105 O39 P
SMILES:CCCCCCCCC(C)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O
InChi:InChI=1S/C90H165O39P/c1-5-8-11-14-17-19-21-23-25-27-29-35-40-45-62(93)115-50-56(120-64(95)47-42-37-32-31-34-39-44-55(4)43-38-33-16-13-10-7-3)51-119-130(113,114)129-85-82(126-88-80(111)72(103)67(98)59(124-88)52-116-63(94)46-41-36-30-28-26-24-22-20-18-15-12-9-6-2)76(107)74(105)77(108)83(85)127-89-81(112)73(104)69(100)61(125-89)53-117-86-78(109)71(102)68(99)60(123-86)54-118-90-84(75(106)66(97)58(49-92)122-90)128-87-79(110)70(101)65(96)57(48-91)121-87/h55-61,65-92,96-112H,5-54H2,1-4H3,(H,113,114)/t55?,56?,57-,58-,59+,60-,61-,65-,66-,67-,68-,69-,70+,71+,72+,73+,74-,75+,76-,77+,78+,79+,80+,81+,82-,83-,84+,85-,86-,87+,88-,89-,90+/m1/s1
Definition date:2024-09-19
Last modified:2025-06-20
Release date:2025-06-25
Identifier:(2S)-1-{[(S)-{[(1S,2R,3R,4S,5S,6R)-2-[(6-O-hexadecanoyl-beta-L-gulopyranosyl)oxy]-3,4,5-trihydroxy-6-{[beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl 10-methyloctadecanoate
KW4
KW4
Name:5-methyl-D-norleucine
Formula:C7 H15 N O2
SMILES:CC(C)CCC(N)C(=O)O
InChi:InChI=1S/C7H15NO2/c1-5(2)3-4-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m1/s1
Definition date:2022-02-17
Last modified:2025-06-20
Release date:2025-06-25
Identifier:5-methyl-D-norleucine
A1EBE
A1EBE
Name:ethyl 2-[1-[4-[2-(diethylaminomethylamino)ethanoyl]quinolin-2-yl]azetidin-3-yl]imidazo[1,2-a]pyridine-3-carboxylate
Formula:C29 H34 N6 O3
SMILES:CCOC(=O)c1n2ccccc2nc1C3CN(C3)c4cc(C(=O)CNCN(CC)CC)c5ccccc5n4
InChi:InChI=1S/C29H34N6O3/c1-4-33(5-2)19-30-16-24(36)22-15-26(31-23-12-8-7-11-21(22)23)34-17-20(18-34)27-28(29(37)38-6-3)35-14-10-9-13-25(35)32-27/h7-15,20,30H,4-6,16-19H2,1-3H3
Definition date:2024-09-03
Last modified:2025-06-20
Release date:2025-06-25
Identifier:ethyl 2-[1-[4-[2-(diethylaminomethylamino)ethanoyl]quinolin-2-yl]azetidin-3-yl]imidazo[1,2-a]pyridine-3-carboxylate
A1EFY
A1EFY
Name:~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]-4-methoxy-benzenesulfonamide
Formula:C12 H15 N3 O3 S
SMILES:COc1ccc(cc1)[S](=O)(=O)NCCc2[nH]cnc2
InChi:InChI=1S/C12H15N3O3S/c1-18-11-2-4-12(5-3-11)19(16,17)15-7-6-10-8-13-9-14-10/h2-5,8-9,15H,6-7H2,1H3,(H,13,14)
Definition date:2024-11-19
Last modified:2025-06-20
Release date:2025-06-25
Identifier:~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]-4-methoxy-benzenesulfonamide
A1EGV
A1EGV
Name:Astragalin
Formula:C21 H20 O11
SMILES:OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
Synonyms:Kaempferol 3-O-glucoside
Definition date:2024-12-03
Last modified:2025-06-20
Release date:2025-06-25
Identifier:3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one
A1EGX
A1EGX
Name:Guaijaverin
Formula:C20 H18 O11
SMILES:O[CH]1CO[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH]1O
InChi:InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1
Definition date:2024-12-03
Last modified:2025-06-20
Release date:2025-06-25
Identifier:2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-3-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-chromen-4-one
A1EGY
A1EGY
Name:Genistin
Formula:C21 H20 O10
SMILES:OC[CH]1O[CH](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
Synonyms:Genistein 7-O-glucoside
Definition date:2024-12-03
Last modified:2025-06-20
Release date:2025-06-25
Identifier:7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one
A1EHU
A1EHU
Name:methyl 2-azanyl-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
Formula:C19 H15 F N4 O2
SMILES:COC(=O)c1c(N)n(Cc2ccc(F)cc2)c3nc4ccccc4nc13
InChi:InChI=1S/C19H15FN4O2/c1-26-19(25)15-16-18(23-14-5-3-2-4-13(14)22-16)24(17(15)21)10-11-6-8-12(20)9-7-11/h2-9H,10,21H2,1H3
Definition date:2024-12-12
Last modified:2025-06-20
Release date:2025-06-25
Identifier:methyl 2-azanyl-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
A1EQJ
A1EQJ
Name:2-cyano-N-[(3R)-1-[(3S)-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide
Formula:C25 H33 F N6 O2
SMILES:CCNc1cc(F)cc2c1NC(=O)[C]2(CC)N3CCC[CH](C3)NC(=O)C4CC5(C4)CN(C5)C#N
InChi:InChI=1S/C25H33FN6O2/c1-3-25(19-8-17(26)9-20(28-4-2)21(19)30-23(25)34)32-7-5-6-18(12-32)29-22(33)16-10-24(11-16)13-31(14-24)15-27/h8-9,16,18,28H,3-7,10-14H2,1-2H3,(H,29,33)(H,30,34)/t18-,25+/m1/s1
Definition date:2025-05-15
Last modified:2025-06-20
Release date:2025-06-25
Identifier:2-cyano-~{N}-[(3~{R})-1-[(3~{S})-3-ethyl-7-(ethylamino)-5-fluoranyl-2-oxidanylidene-1~{H}-indol-3-yl]piperidin-3-yl]-2-azaspiro[3.3]heptane-6-carboxamide

245663

PDB entries from 2025-12-03

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