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P1U

P1U
Name:	5-(4-chlorophenyl)furan-2-carboxylic acid
Formula:	C11 H7 Cl O3
SMILES:	OC(=O)c1ccc(o1)c1ccc(Cl)cc1
InChi:	InChI=1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
Definition date:	2022-05-23
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	5-(4-chlorophenyl)furan-2-carboxylic acid

M3X

M3X
Name:	(2~{S})-2-azanyl-6-[[4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoic acid
Formula:	C15 H27 N5 O9 P
SMILES:	N[CH](CCCCNc1nc(N)cc[n+]1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(O)=O
InChi:	InChI=1S/C15H26N5O9P/c16-8(14(23)24)3-1-2-5-18-15-19-10(17)4-6-20(15)13-12(22)11(21)9(29-13)7-28-30(25,26)27/h4,6,8-9,11-13,21-22H,1-3,5,7,16H2,(H5,17,18,19,23,24,25,26,27)/p+1/t8-,9+,11+,12+,13+/m0/s1
Synonyms:	lysidine 5'-monophosphate
Definition date:	2022-12-22
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	(2~{S})-2-azanyl-6-[[4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoic acid

Q1L

Q1L
Name:	(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formula:	C24 H20 F3 N7 O4 S
SMILES:	Cc1sc2cc(ccc2n1)n3ncnc3[CH]4O[CH](CO)[CH](O)[CH]([CH]4O)n5cc(nn5)c6cc(F)c(F)c(F)c6
InChi:	InChI=1S/C24H20F3N7O4S/c1-10-30-15-3-2-12(6-18(15)39-10)34-24(28-9-29-34)23-22(37)20(21(36)17(8-35)38-23)33-7-16(31-32-33)11-4-13(25)19(27)14(26)5-11/h2-7,9,17,20-23,35-37H,8H2,1H3/t17-,20+,21+,22-,23-/m1/s1
Definition date:	2023-03-10
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	(2~{R},3~{R},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol

NWF

NWF
Name:	5-chloranyl-~{N}-[[(9~{S},15~{R})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-carboxamide
Formula:	C29 H35 Cl N4 O4 S3
SMILES:	Clc1sc(cc1)C(=O)NC[CH]2NC(=O)CCSCc3ccc(CSCC4CN(C4)C(=O)[CH]5CCC[N](C5)C2=O)cc3
InChi:	InChI=1S/C29H35ClN4O4S3/c30-25-8-7-24(41-25)27(36)31-12-23-29(38)33-10-1-2-22(15-33)28(37)34-13-21(14-34)18-40-17-20-5-3-19(4-6-20)16-39-11-9-26(35)32-23/h3-8,21-23H,1-2,9-18H2,(H,31,36)(H,32,35)/t22-,23+/m0/s1
Definition date:	2022-08-24
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	5-chloranyl-~{N}-[[(9~{S},15~{R})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-carboxamide

O66

O66
Name:	3-[(4~{R})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid
Formula:	C6 H8 N2 O3
SMILES:	OC(=O)CC[CH]1N=CNC1=O
InChi:	InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m1/s1
Synonyms:	Imidazol-4-one-5-propionic acid
Definition date:	2023-08-22
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	3-[(4~{R})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid

A1LU8

A1LU8
Name:	2,6-bis(fluoranyl)-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol
Formula:	C21 H18 F2 N2 O2
SMILES:	Oc1c(F)cc(cc1F)c2cnccc2c3ccc(cc3)N4CCOCC4
InChi:	InChI=1S/C21H18F2N2O2/c22-19-11-15(12-20(23)21(19)26)18-13-24-6-5-17(18)14-1-3-16(4-2-14)25-7-9-27-10-8-25/h1-6,11-13,26H,7-10H2
Definition date:	2023-12-15
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	2,6-bis(fluoranyl)-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol

V70

V70
Name:	ruthenium polypyridyl complex (delta enantiomer)
Formula:	C38 H24 N6 Ru
SMILES:	[N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12
InChi:	InChI=1S/C14H8N2.2C12H8N2.Ru/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16
Definition date:	2023-02-23
Last modified:	2024-03-01
Release date:	2024-03-06

V7F

V7F
Name:	ruthenium polypyridyl complex (lambda enantiomer)
Formula:	C38 H24 N6 Ru
SMILES:	[N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12
InChi:	InChI=1S/C14H8N2.2C12H8N2.Ru/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16
Definition date:	2023-02-23
Last modified:	2024-03-01
Release date:	2024-03-06

VCI

VCI
Name:	~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
Formula:	C16 H17 N5 O2 S
SMILES:	C[S](=O)(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3
InChi:	InChI=1S/C16H17N5O2S/c1-24(22,23)21-12-7-5-11(6-8-12)14-13(9-4-10-2-3-10)15(17)20-16(18)19-14/h5-8,10,21H,2-3H2,1H3,(H4,17,18,19,20)
Definition date:	2023-03-01
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide

VDT

VDT
Name:	5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine
Formula:	C16 H16 N4 O
SMILES:	COc1ccccc1c2nc(N)nc(N)c2C#CC3CC3
InChi:	InChI=1S/C16H16N4O/c1-21-13-5-3-2-4-11(13)14-12(9-8-10-6-7-10)15(17)20-16(18)19-14/h2-5,10H,6-7H2,1H3,(H4,17,18,19,20)
Definition date:	2023-03-01
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	5-(2-cyclopropylethynyl)-6-(2-methoxyphenyl)pyrimidine-2,4-diamine

JL3

JL3
Name:	[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-pentadecanoyloxy-propyl] pentadecanoate
Formula:	C35 H70 N O8 P
SMILES:	CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC
InChi:	InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32,36H2,1-2H3,(H,39,40)/t33-/m1/s1
Synonyms:	1,2-Dipentadecanoyl-sn-glycero-3-phosphoethanolamine
Definition date:	2023-08-08
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-pentadecanoyloxy-propyl] pentadecanoate

JLQ

JLQ
Name:	[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate
Formula:	C35 H70 N O8 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC
InChi:	InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h33H,3-32,36H2,1-2H3,(H,39,40)/t33-/m1/s1
Synonyms:	1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine
Definition date:	2023-08-08
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate

JM9

JM9
Name:	1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate
Formula:	C48 H92 O6
SMILES:	CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
InChi:	InChI=1S/C48H92O6/c1-6-7-8-9-10-11-12-13-18-25-30-35-40-48(51)54-45(41-52-46(49)38-33-28-23-19-14-16-21-26-31-36-43(2)3)42-53-47(50)39-34-29-24-20-15-17-22-27-32-37-44(4)5/h43-45H,6-42H2,1-5H3
Definition date:	2023-08-08
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate

VTX

VTX
Name:	Vortioxetine
Formula:	C18 H22 N2 S
SMILES:	Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1
InChi:	InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
Synonyms:	1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
Definition date:	2022-07-27
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

UR9

UR9
Name:	(E)-4-methoxy-4-oxidanylidene-but-2-enoic acid
Formula:	C5 H6 O4
SMILES:	COC(=O)C=CC(O)=O
InChi:	InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+
Synonyms:	Monomethyl fumarate
Definition date:	2023-06-18
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	(~{E})-4-methoxy-4-oxidanylidene-but-2-enoic acid

WSI

WSI
Name:	2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
Formula:	C20 H15 Cl N2 O5 S
SMILES:	OC(=O)c1ccccc1N[S](=O)(=O)c2cccc(c2)C(=O)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C20H15ClN2O5S/c21-14-8-10-15(11-9-14)22-19(24)13-4-3-5-16(12-13)29(27,28)23-18-7-2-1-6-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26)
Definition date:	2023-05-17
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	2-[[3-[(4-chlorophenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid

WVK

WVK
Name:	(2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide
Formula:	C11 H9 N3 O S
SMILES:	O=C(/C=C/c1cccs1)Nc1ncccn1
InChi:	InChI=1S/C11H9N3OS/c15-10(5-4-9-3-1-8-16-9)14-11-12-6-2-7-13-11/h1-8H,(H,12,13,14,15)/b5-4+
Definition date:	2023-10-16
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	(2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide

WYC

WYC
Name:	2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid
Formula:	C18 H12 Cl F6 N O3 S
SMILES:	OC(=O)c1cc(Cl)ccc1NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C18H12ClF6NO3S/c19-12-1-2-14(13(6-12)16(28)29)26-15(27)8-30-7-9-3-10(17(20,21)22)5-11(4-9)18(23,24)25/h1-6H,7-8H2,(H,26,27)(H,28,29)
Definition date:	2023-05-23
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid

X1Q

X1Q
Name:	~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine
Formula:	C19 H21 N5
SMILES:	CCNCc1nnnn1C=Cc2cccc(c2C)c3ccccc3
InChi:	InChI=1S/C19H21N5/c1-3-20-14-19-21-22-23-24(19)13-12-16-10-7-11-18(15(16)2)17-8-5-4-6-9-17/h4-13,20H,3,14H2,1-2H3/b13-12+
Definition date:	2023-05-30
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine

X83

X83
Name:	methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Formula:	C24 H41 F N4 O6
SMILES:	CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
InChi:	InChI=1S/C24H41FN4O6/c1-13(25)10-11-16(18(30)21(32)26-5)27-20(31)17-15-9-7-8-14(15)12-29(17)22(33)19(24(2,3)4)28-23(34)35-6/h13-19,30H,7-12H2,1-6H3,(H,26,32)(H,27,31)(H,28,34)/t13-,14+,15+,16+,17+,18-,19-/m1/s1
Definition date:	2023-10-24
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)

X8F

X8F
Name:	methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Formula:	C24 H41 F N4 O6
SMILES:	CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
InChi:	InChI=1S/C24H41FN4O6/c1-13(25)10-11-16(18(30)21(32)26-5)27-20(31)17-15-9-7-8-14(15)12-29(17)22(33)19(24(2,3)4)28-23(34)35-6/h13-19,30H,7-12H2,1-6H3,(H,26,32)(H,27,31)(H,28,34)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
Definition date:	2023-10-24
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)

HEK

HEK
Name:	3-[1-[(2~{S})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{S})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid
Formula:	C25 H30 N12 O8
SMILES:	CC(=O)NCC(=O)N[CH](Cn1cc(nn1)c2cc(cc(c2)c3cn(C[CH](N)C(=O)NCC(=O)NCC(N)=O)nn3)C(O)=O)C=O
InChi:	InChI=1S/C25H30N12O8/c1-13(39)28-7-23(42)31-17(12-38)8-36-10-19(32-34-36)14-2-15(4-16(3-14)25(44)45)20-11-37(35-33-20)9-18(26)24(43)30-6-22(41)29-5-21(27)40/h2-4,10-12,17-18H,5-9,26H2,1H3,(H2,27,40)(H,28,39)(H,29,41)(H,30,43)(H,31,42)(H,44,45)/t17-,18-/m0/s1
Definition date:	2018-12-04
Last modified:	2024-02-28
Release date:	2019-04-24
Identifier:	3-[1-[(2~{S})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{S})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid

G7M

G7M
Name:	N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE
Formula:	C11 H17 N5 O8 P
SMILES:	O=P(O)(O)OCC1OC(n2c[n+](C)c3c2N=C(N)NC3=O)C(O)C1O
InChi:	InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-02-26
Identifier:	7-methylguanosine 5'-(dihydrogen phosphate)

8NK

8NK
Name:	7-methylguanosine 5'-diphosphate
Formula:	C11 H18 N5 O11 P2
SMILES:	C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
InChi:	InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1
Definition date:	2017-02-13
Last modified:	2024-02-25
Release date:	2017-05-24
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

4Y3

4Y3
Name:	[[(2~{S},5~{R})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3$l^{4}-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C8 H15 F N3 O12 P3 S
SMILES:	NC1=NC(=O)N(C=C1F)[CH]2C[SH2][CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
InChi:	InChI=1S/C8H15FN3O12P3S/c9-4-1-12(8(13)11-7(4)10)5-3-28-6(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h1,5-6H,2-3,28H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6+/m1/s1
Definition date:	2015-06-19
Last modified:	2024-02-24
Release date:	2016-01-27
Identifier:	[[(2~{S},5~{R})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3$l^{4}-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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222926

數據於2024-07-24公開中

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