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A1ABQ

A1ABQ
Name:	(5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
Formula:	C10 H11 F N2 S
SMILES:	CC1CN=C(Nc2ccc(F)cc2)S1
InChi:	InChI=1S/C10H11FN2S/c1-7-6-12-10(14-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1
Definition date:	2024-01-04
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine

A1ABR

A1ABR
Name:	(3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile
Formula:	C10 H7 N O2
SMILES:	O=C1c2ccccc2OCC1C#N
InChi:	InChI=1S/C10H7NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,7H,6H2/t7-/m1/s1
Definition date:	2024-01-04
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile

A1ABU

A1ABU
Name:	1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Formula:	C13 H17 N3 O
SMILES:	O=C1NCN(c2ccccc2)C21CCNCC2
InChi:	InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
Definition date:	2024-01-04
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

A1ABV

A1ABV
Name:	(4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
Formula:	C11 H15 N O3 S
SMILES:	CC(C)N1CC(O)c2ccccc2S1(=O)=O
InChi:	InChI=1S/C11H15NO3S/c1-8(2)12-7-10(13)9-5-3-4-6-11(9)16(12,14)15/h3-6,8,10,13H,7H2,1-2H3/t10-/m1/s1
Definition date:	2024-01-04
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione

A1ABY

A1ABY
Name:	1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one
Formula:	C15 H20 N2 O3
SMILES:	CC(=O)N1CC(Oc2ccccn2)C2CC1CCC2O
InChi:	InChI=1S/C15H20N2O3/c1-10(18)17-9-14(20-15-4-2-3-7-16-15)12-8-11(17)5-6-13(12)19/h2-4,7,11-14,19H,5-6,8-9H2,1H3/t11-,12-,13+,14-/m0/s1
Definition date:	2024-01-04
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one

A1ACE

A1ACE
Name:	(4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
Formula:	C35 H39 N O6
SMILES:	Nc1cccc(c1)Cc1ccc(cc1)C1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO
InChi:	InChI=1S/C35H39NO6/c1-33-13-12-25(38)16-23(33)10-11-26-27-17-30-35(29(40)19-37,34(27,2)18-28(39)31(26)33)42-32(41-30)22-8-6-20(7-9-22)14-21-4-3-5-24(36)15-21/h3-9,12-13,15-16,26-28,30-32,37,39H,10-11,14,17-19,36H2,1-2H3/t26-,27-,28+,30+,31+,32+,33-,34-,35+/m0/s1
Definition date:	2024-01-11
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one

A1ACJ

A1ACJ
Name:	(2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
Formula:	C17 H15 Br N4 O6
SMILES:	O=C(Nc1conc1)C=1N=C(c2cccc(Br)c2OCCO)N(C)C(=O)C=1O
InChi:	InChI=1S/C17H15BrN4O6/c1-22-15(10-3-2-4-11(18)14(10)27-6-5-23)21-12(13(24)17(22)26)16(25)20-9-7-19-28-8-9/h2-4,7-8,23-24H,5-6H2,1H3,(H,20,25)
Definition date:	2024-01-12
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide

9T4

9T4
Name:	(4R)-N-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
Formula:	C21 H18 Cl2 N2 O3
SMILES:	CC1=C([CH](c2occc2)C3=C(CCCC3=O)N1)C(=O)Nc4cc(Cl)ccc4Cl
InChi:	InChI=1S/C21H18Cl2N2O3/c1-11-18(21(27)25-15-10-12(22)7-8-13(15)23)20(17-6-3-9-28-17)19-14(24-11)4-2-5-16(19)26/h3,6-10,20,24H,2,4-5H2,1H3,(H,25,27)/t20-/m0/s1
Definition date:	2023-04-19
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(4~{R})-~{N}-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide

9UJ

9UJ
Name:	(2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid
Formula:	C22 H19 Cl N2 O4 S
SMILES:	Cc1onc(C)c1c2ccc(cc2)C(=O)N3[CH](CS[CH]3c4ccccc4Cl)C(O)=O
InChi:	InChI=1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1
Synonyms:	TUG-1375
Definition date:	2023-04-20
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(2~{R},4~{R})-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid

QIY

QIY
Name:	(2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C50 H63 Cl2 N9 O9 S
SMILES:	CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CC(=O)NCCOCCOCCOCCNC(=O)C[CH]2[NH2]=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(Cl)cc6)c7onc(C)c7
InChi:	InChI=1S/C50H63Cl2N9O9S/c1-28(2)44(41-23-29(3)59-70-41)49(66)60-27-37(62)24-40(60)48(65)56-38(33-7-11-35(51)12-8-33)25-42(63)53-15-17-67-19-21-69-22-20-68-18-16-54-43(64)26-39-47-58-57-32(6)61(47)50-45(30(4)31(5)71-50)46(55-39)34-9-13-36(52)14-10-34/h7-14,23,28,37-40,44,62H,15-22,24-27,55H2,1-6H3,(H,53,63)(H,54,64)(H,56,65)/t37-,38+,39+,40+,44-/m1/s1
Definition date:	2022-11-02
Last modified:	2024-01-16
Release date:	2023-02-15
Identifier:	(2~{S},4~{R})-~{N}-[(1~{S})-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

RBH

RBH
Name:	~{N}-[(2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]-2-oxidanyl-ethanamide
Formula:	C14 H27 N4 O9
SMILES:	OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1NC(=O)COCCOCCOCCN=[N+]=N
InChi:	InChI=1S/C14H26N4O9/c15-18-16-1-2-24-3-4-25-5-6-26-8-10(20)17-11-9(7-19)27-14(23)13(22)12(11)21/h9,11-15,19,21-23H,1-8H2/p+1/t9-,11-,12+,13-,14-/m1/s1
Definition date:	2022-11-28
Last modified:	2024-01-14
Release date:	2023-11-29
Identifier:	azanylidene-[2-[2-[2-[2-[[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethylimino]azanium

X0K

X0K
Name:	[(2~{S})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite
Formula:	C28 H23 O5 P
SMILES:	O[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)COP(O)O
InChi:	InChI=1S/C28H23O5P/c29-25(18-33-34(30)31)17-32-16-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29-31H,16-18H2/t25-/m0/s1
Definition date:	2023-05-26
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	[(2~{S})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite

OBK

OBK
Name:	7-ethoxy-7-oxidanylidene-heptanoic acid
Formula:	C9 H16 O4
SMILES:	CCOC(=O)CCCCCC(O)=O
InChi:	InChI=1S/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
Synonyms:	pimelic acid monoethyl ester
Definition date:	2023-01-29
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	7-ethoxy-7-oxidanylidene-heptanoic acid

U1F

U1F
Name:	(3,5-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone
Formula:	C16 H16 N O5
SMILES:	COc1cc(cc(c1O)[N+](O)=O)C(=O)c2cc(C)cc(C)c2
InChi:	InChI=1S/C16H15NO5/c1-9-4-10(2)6-11(5-9)15(18)12-7-13(17(20)21)16(19)14(8-12)22-3/h4-8H,1-3H3,(H-,18,19,20,21)/p+1
Definition date:	2023-01-19
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	[5-(3,5-dimethylphenyl)carbonyl-3-methoxy-2-oxidanyl-phenyl]-oxidanyl-oxidanylidene-azanium

X59

X59
Name:	4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid
Formula:	C21 H21 N3 O4
SMILES:	COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3ccc(cc3)C(O)=O
InChi:	InChI=1S/C21H21N3O4/c1-13(2)28-16-8-9-19(27-3)17(10-16)23-20-12-22-11-18(24-20)14-4-6-15(7-5-14)21(25)26/h4-13H,1-3H3,(H,23,24)(H,25,26)
Definition date:	2023-10-23
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid

X5E

X5E
Name:	4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid
Formula:	C22 H19 N3 O3
SMILES:	CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
InChi:	InChI=1S/C22H19N3O3/c1-14(2)28-18-8-7-16-9-10-25(20(16)11-18)21-13-23-12-19(24-21)15-3-5-17(6-4-15)22(26)27/h3-14H,1-2H3,(H,26,27)
Definition date:	2023-10-23
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid

Y32

Y32
Name:	(2~{S})-5-azanyl-5-oxidanylidene-2-[(3-phenoxyphenyl)carbonylamino]pentanoic acid
Formula:	C18 H18 N2 O5
SMILES:	NC(=O)CC[CH](NC(=O)c1cccc(Oc2ccccc2)c1)C(O)=O
InChi:	InChI=1S/C18H18N2O5/c19-16(21)10-9-15(18(23)24)20-17(22)12-5-4-8-14(11-12)25-13-6-2-1-3-7-13/h1-8,11,15H,9-10H2,(H2,19,21)(H,20,22)(H,23,24)/t15-/m0/s1
Definition date:	2023-11-16
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	(2~{S})-5-azanyl-5-oxidanylidene-2-[(3-phenoxyphenyl)carbonylamino]pentanoic acid

WQR

WQR
Name:	3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al
Formula:	C30 H48 O2
SMILES:	C/C(C)=CCCC(C)C1CCC2(C=O)C=3CCC4C(C)(CCC(O)C4(C)C)C=3CCC12C
InChi:	InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1
Definition date:	2023-05-15
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al

WQW

WQW
Name:	3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline
Formula:	C17 H24 Cl N5
SMILES:	Clc1cc2cc(ccc2nc1N3CC[NH2+]CC3)N4CC[NH2+]CC4
InChi:	InChI=1S/C17H22ClN5/c18-15-12-13-11-14(22-7-3-19-4-8-22)1-2-16(13)21-17(15)23-9-5-20-6-10-23/h1-2,11-12,19-20H,3-10H2/p+2
Definition date:	2023-05-17
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline

Y3C

Y3C
Name:	(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid
Formula:	C22 H23 N3 O5
SMILES:	NC(=O)CC[CH](NC(=O)[CH](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O
InChi:	InChI=1S/C22H23N3O5/c23-19(26)11-10-17(22(29)30)24-20(27)18(12-14-6-2-1-3-7-14)25-13-15-8-4-5-9-16(15)21(25)28/h1-9,17-18H,10-13H2,(H2,23,26)(H,24,27)(H,29,30)/t17-,18-/m0/s1
Definition date:	2023-11-16
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid

WR6

WR6
Name:	[(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate
Formula:	C40 H79 O10 P
SMILES:	CCCCCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO
InChi:	InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38-/m1/s1
Definition date:	2023-05-17
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	[(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate

Y5E

Y5E
Name:	mepyramine
Formula:	C17 H23 N3 O
SMILES:	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChi:	InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
Synonyms:	~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine
Definition date:	2023-11-21
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine

Y5N

Y5N
Name:	3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline
Formula:	C19 H16 Cl2 N2
SMILES:	Clc1cccc(N[CH](Cc2ccccc2)c3ccc(Cl)nc3)c1
InChi:	InChI=1S/C19H16Cl2N2/c20-16-7-4-8-17(12-16)23-18(11-14-5-2-1-3-6-14)15-9-10-19(21)22-13-15/h1-10,12-13,18,23H,11H2/t18-/m0/s1
Definition date:	2023-11-21
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline

Y5R

Y5R
Name:	desloratadine
Formula:	C19 H19 Cl N2
SMILES:	Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1
InChi:	InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
Synonyms:	13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
Definition date:	2023-11-21
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

WCH

WCH
Name:	(2S,3S,4R,5R)-5-(6-amino-2-((E)-phenyldiazenyl)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide
Formula:	C18 H20 N8 O4
SMILES:	CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N=Nc4ccccc4)nc23
InChi:	InChI=1S/C18H20N8O4/c1-2-20-16(29)13-11(27)12(28)17(30-13)26-8-21-10-14(19)22-18(23-15(10)26)25-24-9-6-4-3-5-7-9/h3-8,11-13,17,27-28H,2H2,1H3,(H,20,29)(H2,19,22,23)/b25-24+/t11-,12+,13-,17+/m0/s1
Definition date:	2023-09-26
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	(2~{S},3~{S},4~{R},5~{R})-5-[6-azanyl-2-[(~{E})-phenyldiazenyl]purin-9-yl]-~{N}-ethyl-3,4-bis(oxidanyl)oxolane-2-carboxamide

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226262

數據於2024-10-16公開中

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