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A1BC6
A1BC6
Name:{[(3E)-4-{10-[(2S,3S,4R)-5-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridin-5(1H)-yl}but-3-en-2-ylidene]amino}acetic acid (non-preferred name)
Formula:C33 H42 N10 O17 P2
SMILES:O=C(O)CN=C(C)/C=C/N1c2cc(C)c(C)cc2N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C=2NC(=O)NC(=O)C1=2
InChi:InChI=1S/C33H42N10O17P2/c1-14-6-17-18(7-15(14)2)42(30-24(31(51)40-33(52)39-30)41(17)5-4-16(3)35-8-22(46)47)9-19(44)25(48)20(45)10-57-61(53,54)60-62(55,56)58-11-21-26(49)27(50)32(59-21)43-13-38-23-28(34)36-12-37-29(23)43/h4-7,12-13,19-21,25-27,32,44-45,48-50H,8-11H2,1-3H3,(H,46,47)(H,53,54)(H,55,56)(H2,34,36,37)(H2,39,40,51,52)/b5-4+,35-16?/t19-,20+,21+,25-,26+,27+,32+/m0/s1
Definition date:2024-10-14
Last modified:2025-01-31
Release date:2025-02-05
Identifier:{[(3E)-4-{10-[(2S,3S,4R)-5-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridin-5(1H)-yl}but-3-en-2-ylidene]amino}acetic acid (non-preferred name)
XRK
XRK
Name:methyl 3-{(1R,3S,3aS,13R)-8-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name)
Formula:C38 H45 N9 O18 P2
SMILES:O=C(OC)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123
InChi:InChI=1S/C38H45N9O18P2/c1-16-7-21-22(8-17(16)2)47-26(50)10-20(18-5-4-6-19(9-18)34(54)61-3)38(47)35(43-37(56)44-36(38)55)45(21)11-23(48)28(51)24(49)12-62-66(57,58)65-67(59,60)63-13-25-29(52)30(53)33(64-25)46-15-42-27-31(39)40-14-41-32(27)46/h4-9,14-15,20,23-26,28-30,33,48-53H,10-13H2,1-3H3,(H,57,58)(H,59,60)(H2,39,40,41)(H,44,55,56)/t20-,23-,24+,25+,26+,28-,29+,30+,33+,38-/m0/s1
Definition date:2023-11-08
Last modified:2025-01-31
Release date:2025-02-05
Identifier:methyl 3-{(1R,3S,3aS,13R)-8-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,4,5,6,8-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-3-yl}benzoate (non-preferred name)
ZSI
ZSI
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-[3-(methylcarbamoyl)phenyl]-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
Formula:C38 H46 N10 O17 P2
SMILES:CNC(=O)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123
InChi:InChI=1S/C38H46N10O17P2/c1-16-7-21-22(8-17(16)2)48-26(51)10-20(18-5-4-6-19(9-18)33(55)40-3)38(48)35(44-37(57)45-36(38)56)46(21)11-23(49)28(52)24(50)12-62-66(58,59)65-67(60,61)63-13-25-29(53)30(54)34(64-25)47-15-43-27-31(39)41-14-42-32(27)47/h4-9,14-15,20,23-26,28-30,34,49-54H,10-13H2,1-3H3,(H,40,55)(H,58,59)(H,60,61)(H2,39,41,42)(H,45,56,57)/t20-,23-,24+,25+,26+,28-,29+,30+,34+,38-/m0/s1
Definition date:2023-03-29
Last modified:2025-01-31
Release date:2025-02-05
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-[3-(methylcarbamoyl)phenyl]-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
A1BD6
A1BD6
Name:(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,14Z,16E,18Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,14,16,18-tetraen-1-yl]oxolan-2-one
Formula:C28 H46 O9
SMILES:OC1C(=O)OC(C(O)C(O)C(O)C(O)C(O)C(C)CCCC=CCC/C=CC=CC=C/C(C)(C)C)C1O
InChi:InChI=1S/C28H46O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h7-11,13,15,17-26,29-35H,5-6,12,14,16H2,1-4H3/b9-7-,10-8+,13-11+,17-15-/t18-,19-,20+,21+,22-,23-,24-,25-,26+/m1/s1
Definition date:2024-10-23
Last modified:2025-01-31
Release date:2025-02-05
Identifier:(3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,14Z,16E,18Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,14,16,18-tetraen-1-yl]oxolan-2-one (non-preferred name)
A1AT1
A1AT1
Name:(1aR,7aS)-1a-methyl-7a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
Formula:C31 H40 O3
SMILES:C/C(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC12OC2(C)C(=O)c2ccccc2C1=O
InChi:InChI=1S/C31H40O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+/t30-,31+/m0/s1
Synonyms:menaquinone-4 epoxide
Definition date:2024-06-02
Last modified:2025-01-24
Release date:2025-01-29
Identifier:(1aR,7aS)-1a-methyl-7a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
A1AZ7
A1AZ7
Name:Nystatin
Formula:C47 H75 N O17
SMILES:O=C(O)C1C(O)CC2(O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)C=CC=CCCC=CC=CC=CC=CC(OC3OC(C)C(O)C(N)C3O)CC1O2
InChi:InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1
Synonyms:(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
Definition date:2024-07-29
Last modified:2025-01-24
Release date:2025-01-29
Identifier:(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
WNT
WNT
Name:(4~{S},9~{S},10~{S},12~{E})-16-methoxy-4-methyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraene-2,8-dione
Formula:C19 H24 O7
SMILES:COc1cc(O)c2C(=O)O[CH](C)CCCC(=O)[CH](O)[CH](O)CC=Cc2c1
InChi:InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9-11,15,18,21-23H,3,5,7-8H2,1-2H3/t11-,15?,18-/m0/s1
Definition date:2023-10-09
Last modified:2025-01-17
Release date:2025-01-22
Identifier:(4~{S},9~{S},10~{S},12~{E})-16-methoxy-4-methyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraene-2,8-dione
A1IH2
A1IH2
Name:Salvianolic acid P
Formula:C27 H22 O12
SMILES:OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc3O[CH]([CH](Oc3c2)c4ccc(O)c(O)c4)C(O)=O
InChi:InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-24(25(38-20)27(35)36)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3+/t22-,24+,25+/m1/s1
Synonyms:(2~{S},3~{S})-3-[3,4-bis(oxidanyl)phenyl]-6-[(~{E})-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxy-3-oxidanylidene-prop-1-enyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
Definition date:2024-07-11
Last modified:2025-01-17
Release date:2025-01-22
Identifier:(2~{S},3~{S})-3-[3,4-bis(oxidanyl)phenyl]-6-[(~{E})-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxy-3-oxidanylidene-prop-1-enyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
A1ISH
A1ISH
Name:(E)-N-[(1S)-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[(2-oxidanylidene-3H-benzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide
Formula:C25 H26 F3 N5 O3 S
SMILES:FC(=CC1CC1)C(=O)N[CH](C2CCC(F)(F)CC2)C(=O)Nc3sc(CN4C(=O)Nc5ccccc45)cn3
InChi:InChI=1S/C25H26F3N5O3S/c26-17(11-14-5-6-14)21(34)31-20(15-7-9-25(27,28)10-8-15)22(35)32-23-29-12-16(37-23)13-33-19-4-2-1-3-18(19)30-24(33)36/h1-4,11-12,14-15,20H,5-10,13H2,(H,30,36)(H,31,34)(H,29,32,35)/b17-11+/t20-/m0/s1
Definition date:2024-10-23
Last modified:2025-01-17
Release date:2025-01-22
Identifier:(~{E})-~{N}-[(1~{S})-1-[4,4-bis(fluoranyl)cyclohexyl]-2-oxidanylidene-2-[[5-[(2-oxidanylidene-3~{H}-benzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]ethyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide
VE2
VE2
Name:5-[(E)-2-(3-carboxy-4-oxidanyl-phenyl)ethenyl]-2-oxidanyl-benzoic acid
Formula:C16 H12 O6
SMILES:OC(=O)c1cc(ccc1O)C=Cc2ccc(O)c(c2)C(O)=O
InChi:InChI=1S/C16H12O6/c17-13-5-3-9(7-11(13)15(19)20)1-2-10-4-6-14(18)12(8-10)16(21)22/h1-8,17-18H,(H,19,20)(H,21,22)/b2-1+
Definition date:2023-07-21
Last modified:2025-01-17
Release date:2025-01-22
Identifier:5-[(~{E})-2-(3-carboxy-4-oxidanyl-phenyl)ethenyl]-2-oxidanyl-benzoic acid
A1IN9
A1IN9
Name:(2~{S},9~{S},12~{R},14~{E})-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione
Formula:C31 H45 N O7
SMILES:COc1cc2cc(OCCCOCC=CC[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC
InChi:InChI=1S/C31H45NO7/c1-22-12-8-10-17-37-18-11-19-38-27-21-24(20-26(35-2)29(27)36-3)28(23-13-5-4-6-14-23)30(33)32-16-9-7-15-25(32)31(34)39-22/h8,10,20-23,25,28H,4-7,9,11-19H2,1-3H3/b10-8+/t22-,25+,28+/m1/s1
Definition date:2024-09-12
Last modified:2025-01-10
Release date:2025-01-15
Identifier:(2~{S},9~{S},12~{R},14~{E})-2-cyclohexyl-23,24-dimethoxy-12-methyl-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione
A1IOA
A1IOA
Name:(2~{S},9~{S},14~{E})-2-cyclohexyl-23,24-dimethoxy-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione
Formula:C30 H43 N O7
SMILES:COc1cc2cc(OCCCOCC=CCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC
InChi:InChI=1S/C30H43NO7/c1-34-25-20-23-21-26(28(25)35-2)37-19-11-17-36-16-9-4-10-18-38-30(33)24-14-7-8-15-31(24)29(32)27(23)22-12-5-3-6-13-22/h4,9,20-22,24,27H,3,5-8,10-19H2,1-2H3/b9-4+/t24-,27-/m0/s1
Definition date:2024-09-12
Last modified:2025-01-10
Release date:2025-01-15
Identifier:(2~{S},9~{S},14~{E})-2-cyclohexyl-23,24-dimethoxy-11,17,21-trioxa-4-azatricyclo[20.3.1.0^{4,9}]hexacosa-1(26),14,22,24-tetraene-3,10-dione
A1IOE
A1IOE
Name:(2~{S},9~{S},12~{R},13~{S},14~{E},18~{S})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
Formula:C31 H45 N O8
SMILES:COc1cc2cc(OC[CH](C)OCC=C[CH](O)[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC
InChi:InChI=1S/C31H45NO8/c1-20-19-39-27-18-23(17-26(36-3)29(27)37-4)28(22-11-6-5-7-12-22)30(34)32-15-9-8-13-24(32)31(35)40-21(2)25(33)14-10-16-38-20/h10,14,17-18,20-22,24-25,28,33H,5-9,11-13,15-16,19H2,1-4H3/b14-10+/t20-,21+,24-,25-,28-/m0/s1
Definition date:2024-09-12
Last modified:2025-01-10
Release date:2025-01-15
Identifier:(2~{S},9~{S},12~{R},13~{S},14~{E},18~{S})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
A1IOF
A1IOF
Name:(2~{S},9~{S},12~{R},13~{S},14~{E},18~{R})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
Formula:C31 H45 N O8
SMILES:COc1cc2cc(OC[CH](C)OCC=C[CH](O)[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC
InChi:InChI=1S/C31H45NO8/c1-20-19-39-27-18-23(17-26(36-3)29(27)37-4)28(22-11-6-5-7-12-22)30(34)32-15-9-8-13-24(32)31(35)40-21(2)25(33)14-10-16-38-20/h10,14,17-18,20-22,24-25,28,33H,5-9,11-13,15-16,19H2,1-4H3/b14-10+/t20-,21-,24+,25+,28+/m1/s1
Definition date:2024-09-12
Last modified:2025-01-10
Release date:2025-01-15
Identifier:(2~{S},9~{S},12~{R},13~{S},14~{E},18~{R})-2-cyclohexyl-22,23-dimethoxy-12,18-dimethyl-13-oxidanyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
A1IOH
A1IOH
Name:(2~{S},9~{S},12~{R},13~{R},14~{E},18~{R})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12,13-dimethyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
Formula:C32 H47 N O8
SMILES:COc1cc2cc(OC[CH](CO)OCC=C[CH](C)[CH](C)OC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4)c1OC
InChi:InChI=1S/C32H47NO8/c1-21-11-10-16-39-25(19-34)20-40-28-18-24(17-27(37-3)30(28)38-4)29(23-12-6-5-7-13-23)31(35)33-15-9-8-14-26(33)32(36)41-22(21)2/h10-11,17-18,21-23,25-26,29,34H,5-9,12-16,19-20H2,1-4H3/b11-10+/t21-,22-,25-,26+,29+/m1/s1
Definition date:2024-09-12
Last modified:2025-01-10
Release date:2025-01-15
Identifier:(2~{S},9~{S},12~{R},13~{R},14~{E},18~{R})-2-cyclohexyl-18-(hydroxymethyl)-22,23-dimethoxy-12,13-dimethyl-11,17,20-trioxa-4-azatricyclo[19.3.1.0^{4,9}]pentacosa-1(25),14,21,23-tetraene-3,10-dione
HC4
HC4
Name:4'-HYDROXYCINNAMIC ACID
Formula:C9 H8 O3
SMILES:Oc1ccc(/C=C/C(=O)O)cc1
InChi:InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
Synonyms:PARA-COUMARIC ACID
Definition date:1999-07-08
Last modified:2025-01-08
Identifier:(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
A1L0S
A1L0S
Name:Anhydrorhodovibrin
Formula:C41 H58 O
SMILES:COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
InChi:InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+
Synonyms:(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene
Definition date:2024-04-18
Last modified:2024-12-27
Release date:2025-01-01
Identifier:(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene
LH6
LH6
Name:(2~{S})-2-(methylamino)-3-[4-[(1~{E})-3-methylbuta-1,3-dienyl]-1~{H}-indol-3-yl]propanoic acid
Formula:C17 H20 N2 O2
SMILES:CN[CH](Cc1c[nH]c2cccc(C=CC(C)=C)c12)C(O)=O
InChi:InChI=1S/C17H20N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-8,10,15,18-19H,1,9H2,2-3H3,(H,20,21)/b8-7+/t15-/m0/s1
Definition date:2022-11-20
Last modified:2024-12-27
Release date:2025-01-01
Identifier:(2~{S})-2-(methylamino)-3-[4-[(1~{E})-3-methylbuta-1,3-dienyl]-1~{H}-indol-3-yl]propanoic acid
X82
X82
Name:(2E)-1-[(3aR,8aS)-2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
Formula:C25 H28 F3 N5 O3
SMILES:FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)C1CCc2[NH]nnc2C1
InChi:InChI=1S/C25H28F3N5O3/c26-25(27,28)36-20-5-1-16(2-6-20)3-8-23(34)32-11-9-18-14-33(15-19(18)10-12-32)24(35)17-4-7-21-22(13-17)30-31-29-21/h1-3,5-6,8,17-19H,4,7,9-15H2,(H,29,30,31)
Definition date:2023-06-05
Last modified:2024-12-13
Release date:2024-12-18
Identifier:(2E)-1-[(3aR,8aS)-2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
XHL
XHL
Name:(4R)-5-(1-acetylpiperidin-4-yl)-4-[(E)-(4-chlorophenyl)diazenyl]-2,4-dihydro-3H-pyrazol-3-one
Formula:C16 H18 Cl N5 O2
SMILES:CC(=O)N1CCC(CC1)C1=NNC(=O)C1/N=N/c1ccc(Cl)cc1
InChi:InChI=1S/C16H18ClN5O2/c1-10(23)22-8-6-11(7-9-22)14-15(16(24)21-19-14)20-18-13-4-2-12(17)3-5-13/h2-5,11,15H,6-9H2,1H3,(H,21,24)/b20-18+
Definition date:2023-06-06
Last modified:2024-12-13
Release date:2024-12-18
Identifier:(4R)-5-(1-acetylpiperidin-4-yl)-4-[(E)-(4-chlorophenyl)diazenyl]-2,4-dihydro-3H-pyrazol-3-one
XR6
XR6
Name:(2E)-N-methyl-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-N-(2-phenoxyethyl)prop-2-enamide
Formula:C22 H22 F3 N5 O2
SMILES:FC(F)(F)c1cc(Cn2nc(C)nn2)c(cc1)/C=C/C(=O)N(C)CCOc1ccccc1
InChi:InChI=1S/C22H22F3N5O2/c1-16-26-28-30(27-16)15-18-14-19(22(23,24)25)10-8-17(18)9-11-21(31)29(2)12-13-32-20-6-4-3-5-7-20/h3-11,14H,12-13,15H2,1-2H3
Definition date:2023-06-08
Last modified:2024-12-13
Release date:2024-12-18
Identifier:(2E)-N-methyl-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-N-(2-phenoxyethyl)prop-2-enamide
A1A1Q
A1A1Q
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide
Formula:C28 H26 Cl2 F2 N4 O3
SMILES:O=C(/C=C/c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F)N1CCCCC1
InChi:InChI=1S/C28H26Cl2F2N4O3/c29-17-5-6-18(22(32)13-17)27-19(15-34-23(27)8-9-26(38)36-10-2-1-3-11-36)28(39)35-24(14-25(33)37)16-4-7-21(31)20(30)12-16/h4-9,12-13,15,24,34H,1-3,10-11,14H2,(H2,33,37)(H,35,39)/b9-8+/t24-/m0/s1
Definition date:2024-08-13
Last modified:2024-12-13
Release date:2024-12-18
Identifier:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide
XSB
XSB
Name:3-fluoro-4-[(3aR,6aS)-5-[(2E)-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}prop-2-enoyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]benzene-1-sulfonamide
Formula:C26 H25 F4 N7 O4 S
SMILES:NS(=O)(=O)c1ccc(c(F)c1)C(=O)N1CC2CN(CC2C1)C(=O)/C=C/c1ccc(cc1Cn1nc(C)nn1)C(F)(F)F
InChi:InChI=1S/C26H25F4N7O4S/c1-15-32-34-37(33-15)14-17-8-20(26(28,29)30)4-2-16(17)3-7-24(38)35-10-18-12-36(13-19(18)11-35)25(39)22-6-5-21(9-23(22)27)42(31,40)41/h2-9,18-19H,10-14H2,1H3,(H2,31,40,41)
Definition date:2023-06-08
Last modified:2024-12-13
Release date:2024-12-18
Identifier:3-fluoro-4-[(3aR,6aS)-5-[(2E)-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}prop-2-enoyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]benzene-1-sulfonamide
XV2
XV2
Name:(3aR,8aS)-N-[(1H-1,2,3-triazol-5-yl)methyl]-6-{(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carboxamide
Formula:C22 H25 F3 N6 O3
SMILES:O=C(NCc1cnn[NH]1)N1CC2CCN(CCC2C1)C(=O)/C=C/c1ccc(OC(F)(F)F)cc1
InChi:InChI=1S/C22H25F3N6O3/c23-22(24,25)34-19-4-1-15(2-5-19)3-6-20(32)30-9-7-16-13-31(14-17(16)8-10-30)21(33)26-11-18-12-27-29-28-18/h1-6,12,16-17H,7-11,13-14H2,(H,26,33)(H,27,28,29)
Definition date:2023-06-08
Last modified:2024-12-13
Release date:2024-12-18
Identifier:(3aR,8aS)-N-[(1H-1,2,3-triazol-5-yl)methyl]-6-{(2E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carboxamide
XW2
XW2
Name:5-(1-acetylpiperidin-4-yl)-4-{(E)-[3,5-bis(trifluoromethyl)phenyl]diazenyl}-1,2-dihydro-3H-pyrazol-3-one
Formula:C18 H17 F6 N5 O2
SMILES:FC(F)(F)c1cc(cc(c1)C(F)(F)F)/N=N/C=1C(=O)NNC=1C1CCN(CC1)C(C)=O
InChi:InChI=1S/C18H17F6N5O2/c1-9(30)29-4-2-10(3-5-29)14-15(16(31)28-26-14)27-25-13-7-11(17(19,20)21)6-12(8-13)18(22,23)24/h6-8,10H,2-5H2,1H3,(H2,26,28,31)/b27-25+
Definition date:2023-06-08
Last modified:2024-12-13
Release date:2024-12-18
Identifier:5-(1-acetylpiperidin-4-yl)-4-{(E)-[3,5-bis(trifluoromethyl)phenyl]diazenyl}-1,2-dihydro-3H-pyrazol-3-one

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數據於2025-02-05公開中

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