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A1CBJ
A1CBJ
Name:1-(propan-2-yl)-4-[(pyridin-2-yl)methyl]piperazine
Formula:C13 H21 N3
SMILES:CC(C)N1CCN(Cc2ccccn2)CC1
InChi:InChI=1S/C13H21N3/c1-12(2)16-9-7-15(8-10-16)11-13-5-3-4-6-14-13/h3-6,12H,7-11H2,1-2H3
Definition date:2025-05-07
Last modified:2025-07-04
Release date:2025-07-09
Identifier:1-(propan-2-yl)-4-[(pyridin-2-yl)methyl]piperazine
A1CBL
A1CBL
Name:1-[(2-fluorophenyl)methyl]-4-(propan-2-yl)piperazine
Formula:C14 H21 F N2
SMILES:CC(C)N1CCN(Cc2ccccc2F)CC1
InChi:InChI=1S/C14H21FN2/c1-12(2)17-9-7-16(8-10-17)11-13-5-3-4-6-14(13)15/h3-6,12H,7-11H2,1-2H3
Definition date:2025-05-07
Last modified:2025-07-04
Release date:2025-07-09
Identifier:1-[(2-fluorophenyl)methyl]-4-(propan-2-yl)piperazine
02X
02X
Name:(2S)-2-(propan-2-yl)butanedioic acid
Formula:C7 H12 O4
SMILES:O=C(O)C(CC(=O)O)C(C)C
InChi:InChI=1S/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1
Synonyms:2-Isopropylmaleic acid
Definition date:2011-07-12
Last modified:2025-06-30
Identifier:(2S)-2-(propan-2-yl)butanedioic acid
A1IFT
A1IFT
Name:Hydrogenobyrinic acid a,c-diamide
Formula:C45 H62 N6 O12
SMILES:CC1=C2NC(=CC3=NC(=C(C)C4=N[CH]([CH](CC(O)=O)[C]4(C)CCC(O)=O)[C]5(C)N=C1[CH](CCC(O)=O)[C]5(C)CC(N)=O)[CH](CCC(O)=O)C3(C)C)[CH](CCC(O)=O)[C]2(C)CC(N)=O
InChi:InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
Synonyms:3-[(1~{R},2~{S},3~{S},5~{Z},7~{S},8~{S},9~{Z},13~{S},14~{Z},17~{R},18~{R},19~{R})-2,7-bis(2-azanyl-2-oxidanylidene-ethyl)-18-(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
Definition date:2024-06-26
Last modified:2025-06-27
Release date:2025-07-02
Identifier:3-[(1~{R},2~{S},3~{S},5~{Z},7~{S},8~{S},9~{Z},13~{S},14~{Z},17~{R},18~{R},19~{R})-2,7-bis(2-azanyl-2-oxidanylidene-ethyl)-18-(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
A1IFY
A1IFY
Name:[(2~{R})-4-methyl-1-oxidanylidene-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
Formula:C19 H26 N3 O5 P
SMILES:CC(C)C[CH](C(=O)Nc1cnc(nc1)c2ccc(OC(C)C)cc2)[P](O)(O)=O
InChi:InChI=1S/C19H26N3O5P/c1-12(2)9-17(28(24,25)26)19(23)22-15-10-20-18(21-11-15)14-5-7-16(8-6-14)27-13(3)4/h5-8,10-13,17H,9H2,1-4H3,(H,22,23)(H2,24,25,26)/t17-/m1/s1
Definition date:2024-06-26
Last modified:2025-06-27
Release date:2025-07-02
Identifier:[(2~{R})-4-methyl-1-oxidanylidene-1-[[2-(4-propan-2-yloxyphenyl)pyrimidin-5-yl]amino]pentan-2-yl]phosphonic acid
A1IJJ
A1IJJ
Name:[(2~{S})-1-[[(2~{S})-1-[(3,4-dichlorophenyl)amino]-1-oxidanylidene-3-pyridin-2-yl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
Formula:C20 H24 Cl2 N3 O5 P
SMILES:CC(C)C[CH](C(=O)N[CH](Cc1ccccn1)C(=O)Nc2ccc(Cl)c(Cl)c2)[P](O)(O)=O
InChi:InChI=1S/C20H24Cl2N3O5P/c1-12(2)9-18(31(28,29)30)20(27)25-17(11-13-5-3-4-8-23-13)19(26)24-14-6-7-15(21)16(22)10-14/h3-8,10,12,17-18H,9,11H2,1-2H3,(H,24,26)(H,25,27)(H2,28,29,30)/t17-,18-/m0/s1
Definition date:2024-07-31
Last modified:2025-06-27
Release date:2025-07-02
Identifier:[(2~{S})-1-[[(2~{S})-1-[(3,4-dichlorophenyl)amino]-1-oxidanylidene-3-pyridin-2-yl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
A1EQV
A1EQV
Name:Macimorelin
Formula:C26 H30 N6 O3
SMILES:CC(C)(N)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)NC=O
InChi:InChI=1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1
Synonyms:2-azanyl-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide
Definition date:2025-05-25
Last modified:2025-06-27
Release date:2025-07-02
Identifier:2-azanyl-~{N}-[(2~{R})-1-[[(1~{R})-1-formamido-2-(1~{H}-indol-3-yl)ethyl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide
A1ESD
A1ESD
Name:2-azanyl-N-[(2R)-1-[(3S)-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide
Formula:C31 H42 N6 O3
SMILES:CN(C)N(C)C(=O)[C]1(CCCN(C1)C(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)Cc4ccccc4
InChi:InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31+/m1/s1
Definition date:2025-06-24
Last modified:2025-06-27
Release date:2025-07-02
Identifier:2-azanyl-~{N}-[(2~{R})-1-[(3~{S})-3-[dimethylamino(methyl)carbamoyl]-3-(phenylmethyl)piperidin-1-yl]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide
A1I70
A1I70
Name:(2~{S})-2-[[(~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]amino]-3-phenyl-propanoic acid
Formula:C19 H19 N O5
SMILES:COc1cc(C=CC(=O)N[CH](Cc2ccccc2)C(O)=O)ccc1O
InChi:InChI=1S/C19H19NO5/c1-25-17-12-14(7-9-16(17)21)8-10-18(22)20-15(19(23)24)11-13-5-3-2-4-6-13/h2-10,12,15,21H,11H2,1H3,(H,20,22)(H,23,24)/b10-8+/t15-/m0/s1
Definition date:2025-03-25
Last modified:2025-06-27
Release date:2025-07-02
Identifier:(2~{S})-2-[[(~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]amino]-3-phenyl-propanoic acid
PYR
PYR
Name:PYRUVIC ACID
Formula:C3 H4 O3
SMILES:O=C(C(=O)O)C
InChi:InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
Definition date:1999-07-08
Last modified:2025-06-27
Identifier:2-oxopropanoic acid
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)
A1EMM
A1EMM
Name:~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-[2-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]propanamide
Formula:C66 H72 N10 O20 S4
SMILES:COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(NC(=O)CCOCCOCCOCCOCCC(=O)Nc4ccc(cc4)[S](=O)(=O)N(CC(N)=O)c5ccc(N(CC(N)=O)[S](=O)(=O)c6ccc(OC)cc6)c7ccccc57)cc3)c8ccccc28
InChi:InChI=1S/C66H72N10O20S4/c1-91-47-15-23-51(24-16-47)99(87,88)75(43-63(69)79)59-29-27-57(53-7-3-5-9-55(53)59)73(41-61(67)77)97(83,84)49-19-11-45(12-20-49)71-65(81)31-33-93-35-37-95-39-40-96-38-36-94-34-32-66(82)72-46-13-21-50(22-14-46)98(85,86)74(42-62(68)78)58-28-30-60(56-10-6-4-8-54(56)58)76(44-64(70)80)100(89,90)52-25-17-48(92-2)18-26-52/h3-30H,31-44H2,1-2H3,(H2,67,77)(H2,68,78)(H2,69,79)(H2,70,80)(H,71,81)(H,72,82)
Definition date:2025-02-28
Last modified:2025-06-20
Release date:2025-06-25
Identifier:~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-[2-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]propanamide
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
A1IEU
A1IEU
Name:[(2~{R})-1-[[(2~{S})-1-[(3,4-dichlorophenyl)amino]-1-oxidanylidene-3-pyridin-2-yl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
Formula:C20 H24 Cl2 N3 O5 P
SMILES:CC(C)C[CH](C(=O)N[CH](Cc1ccccn1)C(=O)Nc2ccc(Cl)c(Cl)c2)[P](O)(O)=O
InChi:InChI=1S/C20H24Cl2N3O5P/c1-12(2)9-18(31(28,29)30)20(27)25-17(11-13-5-3-4-8-23-13)19(26)24-14-6-7-15(21)16(22)10-14/h3-8,10,12,17-18H,9,11H2,1-2H3,(H,24,26)(H,25,27)(H2,28,29,30)/t17-,18+/m0/s1
Definition date:2024-06-17
Last modified:2025-06-20
Release date:2025-06-25
Identifier:[(2~{R})-1-[[(2~{S})-1-[(3,4-dichlorophenyl)amino]-1-oxidanylidene-3-pyridin-2-yl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
A1L59
A1L59
Name:iptriazopyrid
Formula:C15 H15 F3 N6 O4 S
SMILES:CC(C)[S](=O)(=O)Cc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)C(F)(F)F
InChi:InChI=1S/C15H15F3N6O4S/c1-7(2)29(26,27)6-11-21-22-12-9(4-5-10(24(11)12)15(16,17)18)13(25)19-14-23-20-8(3)28-14/h4-5,7H,6H2,1-3H3,(H,19,23,25)
Synonyms:~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(propan-2-ylsulfonylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
Definition date:2024-11-22
Last modified:2025-06-20
Release date:2025-06-25
Identifier:~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(propan-2-ylsulfonylmethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
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
A1IXH
A1IXH
Name:(2~{R})-2-[[3-[(~{E})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-oxidanyl-propanoic acid
Formula:C29 H28 F3 N O5
SMILES:Cc1c(cccc1c2ccc3OCCOc3c2)C=Cc4cc(CN[C](C)(CO)C(O)=O)ccc4C(F)(F)F
InChi:InChI=1S/C29H28F3NO5/c1-18-20(4-3-5-23(18)21-9-11-25-26(15-21)38-13-12-37-25)7-8-22-14-19(6-10-24(22)29(30,31)32)16-33-28(2,17-34)27(35)36/h3-11,14-15,33-34H,12-13,16-17H2,1-2H3,(H,35,36)/b8-7+/t28-/m1/s1
Definition date:2024-12-19
Last modified:2025-06-13
Release date:2025-06-18
Identifier:(2~{R})-2-[[3-[(~{E})-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-oxidanyl-propanoic acid
A1JDJ
A1JDJ
Name:2-(1-methylimidazol-2-yl)ethyl (2~{S})-3-[(5-chloranylthiophen-2-yl)carbonylamino]-2-[[2-ethyl-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-pyrrolidin-1-yl]phenyl]sulfonylamino]propanoate
Formula:C26 H30 Cl N5 O7 S2
SMILES:CCc1c(cccc1[S](=O)(=O)N[CH](CNC(=O)c2sc(Cl)cc2)C(=O)OCCc3nccn3C)N4CC[CH](O)C4=O
InChi:InChI=1S/C26H30ClN5O7S2/c1-3-16-18(32-12-9-19(33)25(32)35)5-4-6-21(16)41(37,38)30-17(15-29-24(34)20-7-8-22(27)40-20)26(36)39-14-10-23-28-11-13-31(23)2/h4-8,11,13,17,19,30,33H,3,9-10,12,14-15H2,1-2H3,(H,29,34)/t17-,19-/m0/s1
Definition date:2025-05-16
Last modified:2025-06-13
Release date:2025-06-18
Identifier:2-(1-methylimidazol-2-yl)ethyl (2~{S})-3-[(5-chloranylthiophen-2-yl)carbonylamino]-2-[[2-ethyl-3-[(3~{S})-3-oxidanyl-2-oxidanylidene-pyrrolidin-1-yl]phenyl]sulfonylamino]propanoate
89R
89R
Name:fluorinated heme
Formula:C34 H33 F3 Fe N4 O4
SMILES:FC(F)(F)C1=C(CC)C=2C=C3C(C)=C(CCC(=O)O)C4=CC=5C(CCC(=O)O)=C(C)C6=Cc7c(C)c(CC)c8C=C1N=2[Fe](n78)(N6=5)N34
InChi:InChI=1S/C34H35F3N4O4.Fe/c1-6-19-16(3)23-12-24-17(4)21(8-10-31(42)43)28(39-24)14-29-22(9-11-32(44)45)18(5)25(40-29)13-27-20(7-2)33(34(35,36)37)30(41-27)15-26(19)38-23
Definition date:2017-05-23
Last modified:2025-06-11
Release date:2017-08-16
Identifier:(SP-4-2)-[(21R,23S)-2,18-bis(2-carboxyethyl)-7,12-diethyl-3,13,17-trimethyl-8-(trifluoromethyl)porphine-21,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]iron
A1CBE
A1CBE
Name:N-(4-{[(3aS,4R,6S,6aR)-6-(3-chlorophenyl)-2-propanoyloctahydrocyclopenta[c]pyrrol-4-yl]oxy}phenyl)acetamide
Formula:C24 H27 Cl N2 O3
SMILES:CC(=O)Nc1ccc(cc1)OC1CC(C2CN(CC21)C(=O)CC)c1cccc(Cl)c1
InChi:InChI=1S/C24H27ClN2O3/c1-3-24(29)27-13-21-20(16-5-4-6-17(25)11-16)12-23(22(21)14-27)30-19-9-7-18(8-10-19)26-15(2)28/h4-11,20-23H,3,12-14H2,1-2H3,(H,26,28)/t20-,21-,22-,23-/m1/s1
Definition date:2025-05-06
Last modified:2025-06-06
Release date:2025-06-11
Identifier:N-(4-{[(3aS,4R,6S,6aR)-6-(3-chlorophenyl)-2-propanoyloctahydrocyclopenta[c]pyrrol-4-yl]oxy}phenyl)acetamide
A1D87
A1D87
Name:6-[(6-chloranyl-2-propan-2-yl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione
Formula:C25 H22 Cl F3 N8 O2
SMILES:CC(C)n1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1
InChi:InChI=1S/C25H22ClF3N8O2/c1-13(2)37-10-15-5-21(16(26)6-20(15)32-37)31-23-8-24(38)36(11-22-30-12-34(3)33-22)25(39)35(23)9-14-4-18(28)19(29)7-17(14)27/h4-8,10,12-13,31H,9,11H2,1-3H3
Definition date:2024-06-12
Last modified:2025-06-06
Release date:2025-06-11
Identifier:6-[(6-chloranyl-2-propan-2-yl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione
A1D8S
A1D8S
Name:(2~{S},4~{S})-4-[(2~{S})-2-azanyl-3-azanylidene-propyl]-5-oxidanylidene-pyrrolidine-2-carboxylic acid
Formula:C8 H13 N3 O3
SMILES:N[CH](C[CH]1C[CH](NC1=O)C(O)=O)C=N
InChi:InChI=1S/C8H13N3O3/c9-3-5(10)1-4-2-6(8(13)14)11-7(4)12/h3-6,9H,1-2,10H2,(H,11,12)(H,13,14)/b9-3-/t4-,5-,6-/m0/s1
Synonyms:(2R)-2-acetamido-3-sulfanyl-propanoic acid
Definition date:2024-06-06
Last modified:2025-06-06
Release date:2025-06-11
Identifier:(2~{S},4~{S})-4-[(2~{S})-2-azanyl-3-azanylidene-propyl]-5-oxidanylidene-pyrrolidine-2-carboxylic acid
A1IIH
A1IIH
Name:3-[2,2-bis(fluoranyl)-10,12-dimethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]-~{N}-[2-[2-[[2-[(6-oxidanylidene-7-oxa-2,5-diazaspiro[3.4]octan-2-yl)carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]ethyl]propanamide
Formula:C35 H41 B F2 N6 O5
SMILES:CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)NCCOc4ccccc4CC5CC6(C5)CN(C6)C(=O)N7CC8(COC(=O)N8)C7)n3[B-]2(F)F)C
InChi:InChI=1S/C35H41BF2N6O5/c1-23-13-24(2)43-29(23)15-28-8-7-27(44(28)36(43,37)38)9-10-31(45)39-11-12-48-30-6-4-3-5-26(30)14-25-16-34(17-25)18-41(19-34)33(47)42-20-35(21-42)22-49-32(46)40-35/h3-8,13,15,25H,9-12,14,16-22H2,1-2H3,(H,39,45)(H,40,46)
Definition date:2024-07-17
Last modified:2025-06-06
Release date:2025-06-11
Identifier:3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]-~{N}-[2-[2-[[2-[(6-oxidanylidene-7-oxa-2,5-diazaspiro[3.4]octan-2-yl)carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]ethyl]propanamide
A1IY9
A1IY9
Name:(S)-Fenoprofenoyl-CoA
Formula:C36 H48 N7 O18 P3 S
SMILES:C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(Oc5ccccc5)c4
InChi:InChI=1S/C36H48N7O18P3S/c1-21(22-8-7-11-24(16-22)58-23-9-5-4-6-10-23)35(48)65-15-14-38-26(44)12-13-39-33(47)30(46)36(2,3)18-57-64(54,55)61-63(52,53)56-17-25-29(60-62(49,50)51)28(45)34(59-25)43-20-42-27-31(37)40-19-41-32(27)43/h4-11,16,19-21,25,28-30,34,45-46H,12-15,17-18H2,1-3H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t21-,25-,28+,29+,30-,34+/m0/s1
Synonyms:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(3-phenoxyphenyl)propanethioate
Definition date:2025-01-22
Last modified:2025-06-06
Release date:2025-06-11
Identifier:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(3-phenoxyphenyl)propanethioate

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数据于2025-07-09公开中

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