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A1CKZ

A1CKZ
Name:	(2E)-3-[5'-(dimethylamino)[2,2'-bithiophen]-5-yl]but-2-enal
Formula:	C14 H15 N O S2
SMILES:	CN(C)c1ccc(s1)c1sc(cc1)C(C)=CC=O
InChi:	InChI=1S/C14H15NOS2/c1-10(8-9-16)11-4-5-12(17-11)13-6-7-14(18-13)15(2)3/h4-9H,1-3H3/b10-8+
Definition date:	2025-07-28
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	(2E)-3-[5'-(dimethylamino)[2,2'-bithiophen]-5-yl]but-2-enal

A1CNP

A1CNP
Name:	(3S)-3-[5-(1-benzyl-4-hydroxypiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
Formula:	C25 H27 N3 O4
SMILES:	O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1(O)CCN(Cc2ccccc2)CC1
InChi:	InChI=1S/C25H27N3O4/c29-22-9-8-21(23(30)26-22)28-16-18-14-19(6-7-20(18)24(28)31)25(32)10-12-27(13-11-25)15-17-4-2-1-3-5-17/h1-7,14,21,32H,8-13,15-16H2,(H,26,29,30)/t21-/m0/s1
Definition date:	2025-08-15
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	(3S)-3-[5-(1-benzyl-4-hydroxypiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione

A1ECZ

A1ECZ
Name:	5-[[[(3~{S})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid
Formula:	C20 H23 N O6
SMILES:	CCOc1ccc2OC[CH](Cc2c1)C(=O)N(C)Cc3oc(C)c(c3)C(O)=O
InChi:	InChI=1S/C20H23NO6/c1-4-25-15-5-6-18-13(8-15)7-14(11-26-18)19(22)21(3)10-16-9-17(20(23)24)12(2)27-16/h5-6,8-9,14H,4,7,10-11H2,1-3H3,(H,23,24)/t14-/m0/s1
Definition date:	2024-10-04
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	5-[[[(3~{S})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid

A1ENR

A1ENR
Name:	2-[(4-bromophenyl)methylsulfanyl]-~{N}-[4-[(2~{S})-butan-2-yl]phenyl]ethanamide
Formula:	C19 H22 Br N O S
SMILES:	CC[CH](C)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1
InChi:	InChI=1S/C19H22BrNOS/c1-3-14(2)16-6-10-18(11-7-16)21-19(22)13-23-12-15-4-8-17(20)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)/t14-/m0/s1
Definition date:	2025-03-20
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	2-[(4-bromophenyl)methylsulfanyl]-~{N}-[4-[(2~{S})-butan-2-yl]phenyl]ethanamide

A1ENS

A1ENS
Name:	~{N}-[3-chloranyl-4-(5-chloranylpyridin-2-yl)oxy-phenyl]pyridine-2-carboxamide
Formula:	C17 H11 Cl2 N3 O2
SMILES:	Clc1ccc(Oc2ccc(NC(=O)c3ccccn3)cc2Cl)nc1
InChi:	InChI=1S/C17H11Cl2N3O2/c18-11-4-7-16(21-10-11)24-15-6-5-12(9-13(15)19)22-17(23)14-3-1-2-8-20-14/h1-10H,(H,22,23)
Definition date:	2025-03-20
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	~{N}-[3-chloranyl-4-(5-chloranylpyridin-2-yl)oxy-phenyl]pyridine-2-carboxamide

A1IEE

A1IEE
Name:	((3aS,4R,6R,7aS)-2-((4-(tert-butyl)phenyl)sulfonyl)-5,5-dimethyloctahydro-3aH-4,6-methanoisoindol-3a-yl)methyl (4-iodophenyl)carbamate
Formula:	C29 H37 I N2 O4 S
SMILES:	CC(C)(C)c1ccc(cc1)[S](=O)(=O)N2C[CH]3C[CH]4C[CH](C4(C)C)[C]3(COC(=O)Nc5ccc(I)cc5)C2
InChi:	InChI=1S/C29H37IN2O4S/c1-27(2,3)19-6-12-24(13-7-19)37(34,35)32-16-21-14-20-15-25(28(20,4)5)29(21,17-32)18-36-26(33)31-23-10-8-22(30)9-11-23/h6-13,20-21,25H,14-18H2,1-5H3,(H,31,33)/t20-,21+,25+,29+/m0/s1
Synonyms:	[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-iodophenyl)carbamate
Definition date:	2024-06-13
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	[(1~{R},2~{S},6~{S},8~{R})-4-(4-~{tert}-butylphenyl)sulfonyl-9,9-dimethyl-4-azatricyclo[6.1.1.0^{2,6}]decan-2-yl]methyl ~{N}-(4-iodophenyl)carbamate

A1IPA

A1IPA
Name:	(2~{R},3~{R},4~{R},5~{S})-2-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:	C8 H17 N O5
SMILES:	OCC[C]1(CO)NC[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C8H17NO5/c10-2-1-8(4-11)7(14)6(13)5(12)3-9-8/h5-7,9-14H,1-4H2/t5-,6+,7-,8+/m0/s1
Definition date:	2024-09-20
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	(2~{R},3~{R},4~{R},5~{S})-2-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

A1IPB

A1IPB
Name:	(2R,3R,4R,5S)-2-[2-(1-adamantyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:	C18 H31 N O4
SMILES:	OC[C]1(CCC23CC4CC(CC(C4)C2)C3)NC[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C18H31NO4/c20-10-18(16(23)15(22)14(21)9-19-18)2-1-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-16,19-23H,1-10H2/t11-,12+,13-,14-,15+,16-,17+,18+/m0/s1
Definition date:	2024-09-20
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	(2~{R},3~{R},4~{R},5~{S})-2-[2-(1-adamantyl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

A1JDQ

A1JDQ
Name:	~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide
Formula:	C19 H20 N6 O4
SMILES:	Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cn(nc3C(N)=O)C4CCOCC4
InChi:	InChI=1S/C19H20N6O4/c1-11-8-12(2-5-21-11)19-23-15(10-29-19)18(27)22-14-9-25(24-16(14)17(20)26)13-3-6-28-7-4-13/h2,5,8-10,13H,3-4,6-7H2,1H3,(H2,20,26)(H,22,27)
Definition date:	2025-05-20
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide

A1JDR

A1JDR
Name:	~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide
Formula:	C25 H30 N6 O3
SMILES:	Cc1cc(ccn1)n2ccc(n2)C(=O)Nc3cc4cn(CCC(C)(C)O)nc4cc3C(C)(C)O
InChi:	InChI=1S/C25H30N6O3/c1-16-12-18(6-9-26-16)31-10-7-20(29-31)23(32)27-22-13-17-15-30(11-8-24(2,3)33)28-21(17)14-19(22)25(4,5)34/h6-7,9-10,12-15,33-34H,8,11H2,1-5H3,(H,27,32)
Definition date:	2025-05-20
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide

A1JKB

A1JKB
Name:	Hexavanadate (V6-N3) polyoxometalate
Formula:	C12 H20 N8 O21 V6
SMILES:	N=[N+]=NCC(=O)NC12C[O+]3[V]45(=O)O[V]678(=O)O[V]39%10(=O)O[V]%11%12%13(=O)O[V]%14(=O)(O[V]%15(=O)(O4)([O+]6CC(C[O+]7%11)(C[O+]%12%15)NC(=O)CN=[N+]=N)[O+]89%13%14)([O+]5C1)[O+]%10C2
InChi:	InChI=1S/2C6H9N4O4.13O.6V/c2*7-10-8-1-5(14)9-6(2-11,3-12)4-13
Definition date:	2025-07-16
Last modified:	2025-09-26
Release date:	2025-10-01

A1JKC

A1JKC
Name:	Hexavanadate (V6-Man) polyoxometalate
Formula:	C30 H46 N8 O33 V6
SMILES:	OC[CH]1O[CH](OCc2cn(CC(=O)NC34C[O+]5[V]678(=O)O[V]9%10%11(=O)O[V]5%12%13(=O)O[V]%14%15%16(=O)O[V]%17(=O)(O[V]%18(=O)(O6)([O+]9CC(C[O+]%10%14)(C[O+]%15%18)NC(=O)Cn%19cc(CO[CH]%20O[CH](CO)[CH](O)[CH](O)[CH]%20O)nn%19)[O++]7%11%12%16%17)([O+]8C3)[O+]%13C4)nn2)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/2C15H23N4O10.13O.6V/c2*20-3-9-11(25)12(26)13(27)14(29-9)28-4-8-1-19(18-17-8)2-10(24)16-15(5-21,6-22)7-23
Definition date:	2025-07-16
Last modified:	2025-09-26
Release date:	2025-10-01

A1JKF

A1JKF
Name:	Hexavanadate (V6-Hex) polyoxometalate
Formula:	C24 H38 N8 O21 V6
SMILES:	CCCCc1cn(CC(=O)NC23C[O+]4[V]567(=O)O[V]89%10(=O)O[V]4%11%12(=O)O[V]%13%14%15(=O)O[V]%16(=O)(O[V]%17(=O)(O5)([O+]8CC(C[O+]9%13)(C[O+]%14%17)NC(=O)Cn%18cc(CCCC)nn%18)[O++]6%10%11%15%16)([O+]7C2)[O+]%12C3)nn1
InChi:	InChI=1S/2C12H19N4O4.13O.6V/c2*1-2-3-4-10-5-16(15-14-10)6-11(20)13-12(7-17,8-18)9-19
Definition date:	2025-07-16
Last modified:	2025-09-26
Release date:	2025-10-01

A1JM8

A1JM8
Name:	~{N}-[(2~{S})-1-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanoylamino]nonanamide
Formula:	C36 H47 Cl N8 O5 S
SMILES:	C[CH](NC(=O)CCCCCCCCNC(=O)C[CH]1N[CH](c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)N[CH]5CCC(=O)NC5=O
InChi:	InChI=1S/C36H47ClN8O5S/c1-20-22(3)51-36-31(20)32(24-12-14-25(37)15-13-24)40-27(33-44-43-23(4)45(33)36)19-30(48)38-18-10-8-6-5-7-9-11-28(46)39-21(2)34(49)41-26-16-17-29(47)42-35(26)50/h12-15,21,26-27,32,40H,5-11,16-19H2,1-4H3,(H,38,48)(H,39,46)(H,41,49)(H,42,47,50)/t21-,26-,27-,32-/m0/s1
Definition date:	2025-08-18
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	~{N}-[(2~{S})-1-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanoylamino]nonanamide

A1LXC

A1LXC
Name:	(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-[(~{E})-3-[(2~{S},3~{S})-2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxycarbonyl-7-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-propanoic acid
Formula:	C36 H30 O16
SMILES:	OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c3O[CH]([CH](C(=O)O[CH](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O)c5
InChi:	InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1
Definition date:	2024-01-31
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-[(~{E})-3-[(2~{S},3~{S})-2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxycarbonyl-7-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-propanoic acid

A1MA6

A1MA6
Name:	palytoxin
Formula:	C129 H223 N3 O54
SMILES:	C[CH](CCCCC[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[CH](C[CH](O)[CH](O)C(C)=C[CH](O)C[CH](C)[CH](O)C(=O)NC=CC(=O)NCCCO)[CH](O)[CH](O)[CH]1O)C[CH]2O[C]3(CCCCCCC[CH](O)C[CH]4O[C](O)(C[CH](O)[CH](C)C=C[CH](O)CC[CH](O)[CH](O)[CH]5C[CH](O)[CH](O)[CH](C[CH](O)[CH](O)C[CH]6O[CH](C[CH](O)C=CC=CC[CH](O)[CH](O)[CH](O)CC=CC(=C)CC[CH](O)[CH](O)[CH](O)[CH](C)C[CH]7O[CH](C=C[CH](O)[CH](O)C[CH]8C[CH]9C[CH](O8)[CH](CC[CH]%10O[CH](CN)C[CH]%10O)O9)[CH](O)[CH](O)[CH]7O)[CH](O)[CH](O)[CH]6O)O5)[CH](O)[CH](O)[CH]4O)C[CH](C)C[C]2(C)O3
InChi:	InChI=1S/C129H223N3O54/c1-62(29-33-81(143)108(158)103(153)68(7)47-93-111(161)117(167)110(160)91(180-93)36-35-76(138)82(144)51-73-50-74-53-92(178-73)90(177-74)38-37-89-85(147)52-75(61-130)179-89)23-20-28-78(140)105(155)77(139)26-18-13-16-25-70(135)48-94-112(162)118(168)113(163)97(181-94)55-84(146)83(145)54-95-107(157)87(149)57-96(182-95)106(156)80(142)34-32-69(134)31-30-65(4)88(150)60-129(176)125(174)123(173)115(165)99(184-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,186-128)100(185-128)44-63(2)22-14-12-17-27-79(141)109(159)116(166)120(170)122(172)124-121(171)119(169)114(164)98(183-124)56-86(148)102(152)66(5)45-72(137)46-67(6)104(154)126(175)132-42-39-101(151)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-150,152-174,176H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,151)(H,132,175)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105-,106+,107-,108+,109-,110+,111-,112-,113+,114-,115-,116-,117-,118+,119+,120+,121-,122-,123+,124-,125+,127+,128-,129-/m0/s1
Definition date:	2025-07-16
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	(~{E},2~{S},3~{R},5~{R},8~{R},9~{S})-10-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[(1~{S},2~{R},3~{S},4~{S},5~{R},11~{S})-12-[(1~{R},3~{S},5~{S},7~{R})-5-[(8~{S})-9-[(2~{R},3~{R},4~{R},5~{R},6~{S})-6-[(~{E},2~{S},3~{S},6~{S},9~{R},10~{R})-10-[(2~{S},4~{R},5~{S},6~{R})-6-[(2~{R},3~{R})-4-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{S},3~{Z},5~{E},8~{R},9~{S},10~{R},12~{Z},17~{S},18~{R},19~{R},20~{R})-21-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[(~{Z},3~{R},4~{R})-5-[(1~{S},3~{R},5~{R},7~{R})-7-[2-[(2~{R},3~{R},5~{S})-5-(aminomethyl)-3-oxidanyl-oxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-bis(oxidanyl)pent-1-enyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-20-methyl-14-methylidene-2,8,9,10,17,18,19-heptakis(oxidanyl)henicosa-3,5,12-trienyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-2,3-bis(oxidanyl)butyl]-4,5-bis(oxidanyl)oxan-2-yl]-3-methyl-2,6,9,10-tetrakis(oxidanyl)dec-4-enyl]-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]-8-oxidanyl-nonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-11-methyl-1,2,3,4,5-pentakis(oxidanyl)dodecyl]-3,4,5-tris(oxidanyl)oxan-2-yl]-3,7-dimethyl-2,5,8,9-tetrakis(oxidanyl)-~{N}-[(~{E})-3-oxidanylidene-3-(3-oxidanylpropylamino)prop-1-enyl]dec-6-enamide

DGE

DGE
Name:	(2S,3R,4S)-4-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
Formula:	C16 H23 N3 O4 S2
SMILES:	O=C(O)C3=NC(C(C=O)C(O)C)C(C)C3SC2CN(C1=NCCS1)C2
InChi:	InChI=1S/C16H23N3O4S2/c1-8-12(11(7-20)9(2)21)18-13(15(22)23)14(8)25-10-5-19(6-10)16-17-3-4-24-16/h7-12,14,21H,3-6H2,1-2H3,(H,22,23)/t8-,9-,11-,12-,14+/m1/s1
Synonyms:	TEBIPENEM PRODUCT, BOUND FORM
Definition date:	2012-03-28
Last modified:	2025-09-26
Release date:	2025-10-01
Identifier:	(2S,3R,4S)-4-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

F3P

F3P
Name:	(3S)-2-fluoro-3,7-dimethylocta-1,6-dien-3-yl trihydrogen diphosphate
Formula:	C10 H19 F O7 P2
SMILES:	O=P(O)(O)OP(O)(=O)OC(C)(CCC=C(/C)C)C(=C)F
InChi:	InChI=1S/C10H19FO7P2/c1-8(2)6-5-7-10(4,9(3)11)17-20(15,16)18-19(12,13)14/h6H,3,5,7H2,1-2,4H3,(H,15,16)(H2,12,13,14)/t10-/m0/s1
Synonyms:	2-FLUOROLINALYL DIPHOSPHATE
Definition date:	2007-01-24
Last modified:	2025-09-23
Identifier:	(3S)-2-fluoro-3,7-dimethylocta-1,6-dien-3-yl trihydrogen diphosphate

BRD

BRD
Name:	1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE
Formula:	C10 H16 N2 O5
SMILES:	O=C1NCC=CCN1C1OC(CO)C(O)C1O
InChi:	InChI=1S/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1
Definition date:	2002-09-17
Last modified:	2025-09-23
Identifier:	1-beta-D-ribofuranosyl-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one

A1A8R

A1A8R
Name:	N-oleoyl-D-erythro-sphingosylphosphorylcholine
Formula:	C41 H82 N2 O6 P
SMILES:	C[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCC/C=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC
InChi:	InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20-,34-32+/t39-,40+/m0/s1
Synonyms:	N-(9Z-octadecenoyl)-sphing-4-enine-1-phosphocholine
Definition date:	2024-09-20
Last modified:	2025-09-19
Release date:	2025-09-24
Identifier:	(4S,7S)-4-hydroxy-7-[(1R,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium

T2C

T2C
Name:	(2S)-1,3-thiazolidine-2-carboxylic acid
Formula:	C4 H7 N O2 S
SMILES:	C1(C(O)=O)NCCS1
InChi:	InChI=1S/C4H7NO2S/c6-4(7)3-5-1-2-8-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
Definition date:	2019-09-25
Last modified:	2025-09-19
Release date:	2020-03-18
Identifier:	(2S)-1,3-thiazolidine-2-carboxylic acid

A1AUV

A1AUV
Name:	4-cyclohexyl-N-[(8R)-2-cyclopropyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzene-1-sulfonamide
Formula:	C21 H25 N5 O3 S
SMILES:	O=S(=O)(Nc1c(O)n2nc(nc2nc1C)C1CC1)c1ccc(cc1)C1CCCCC1
InChi:	InChI=1S/C21H25N5O3S/c1-13-18(20(27)26-21(22-13)23-19(24-26)16-7-8-16)25-30(28,29)17-11-9-15(10-12-17)14-5-3-2-4-6-14/h9-12,14,16,25,27H,2-8H2,1H3
Definition date:	2024-06-11
Last modified:	2025-09-19
Release date:	2025-09-24
Identifier:	4-cyclohexyl-N-[(8R)-2-cyclopropyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzene-1-sulfonamide

A1BER

A1BER
Name:	ethynyl-3-methylbenzene-cobalamin
Formula:	C71 H96 Co N13 O14 P
SMILES:	C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc7cccc(C)c7)[N]8C(=C(C)C9=[N+]6C(=C5)[CH](CCC(N)=O)[C]9(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]28C)C)O[P](O)(=O)O[CH]%10[CH](O)[CH](O[CH]%10CO)n%11cnc%12cc(C)c(C)cc%11%12
InChi:	InChI=1S/C62H90N13O14P.C9H7.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56
Synonyms:	[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},11~{S},13~{R},14~{S},15~{S},17~{S},18~{R},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(3-methylphenyl)ethynyl]-2,22,23,24-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracos-6-en-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate
Definition date:	2024-11-01
Last modified:	2025-09-19
Release date:	2025-09-24
Identifier:	[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(3-methylphenyl)ethynyl]-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate

A1BET

A1BET
Name:	ethynyl-benzothiophene-cobalamin
Formula:	C72 H94 Co N13 O14 P S
SMILES:	C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc7sc8ccccc8c7)[N]9C(=C(C)C%10=[N+]6C(=C5)[CH](CCC(N)=O)[C]%10(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%11[CH](O)[CH](O[CH]%11CO)n%12cnc%13cc(C)c(C)cc%12%13
InChi:	InChI=1S/C62H90N13O14P.C10H5S.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56
Synonyms:	1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-1-[2-(2,3,3~{a},6-tetrahydro-1-benzothiophen-2-yl)ethynyl]-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate
Definition date:	2024-11-01
Last modified:	2025-09-19
Release date:	2025-09-24
Identifier:	[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[2-(1-benzothiophen-2-yl)ethynyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate

A1BEU

A1BEU
Name:	ethynyl-4,1'-biphenyl-cobalamin
Formula:	C76 H98 Co N13 O14 P
SMILES:	C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc7ccc(cc7)c8ccccc8)[N]9C(=C(C)C%10=[N+]6C(=C5)[CH](CCC(N)=O)[C]%10(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%11[CH](O)[CH](O[CH]%11CO)n%12cnc%13cc(C)c(C)cc%12%13
InChi:	InChI=1S/C62H90N13O14P.C14H9.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56
Synonyms:	[(2~{R},3~{S},4~{R},5~{S})-5-[5,6-di(methyl)benzimidazol-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(4-phenylphenyl)ethynyl]-2$l^{4},22,23$l^{4},24$l^{4}-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate
Definition date:	2024-11-01
Last modified:	2025-09-19
Release date:	2025-09-24
Identifier:	[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(4-phenylphenyl)ethynyl]-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate

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