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D82

D82
Name:	beta-Saxitoxinol
Formula:	C10 H17 N7 O3
SMILES:	NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13
InChi:	InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5-,6-,10+/m0/s1
Synonyms:	[(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
Definition date:	2021-11-29
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	[(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

E9F

E9F
Name:	4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
Formula:	C20 H24 N6 O2 S
SMILES:	CS(=N)(=O)C1(CC1)c1nc(nc(c1)c1ccnc2[NH]ccc21)N1CCOCC1C
InChi:	InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)19-24-16(14-3-7-22-18-15(14)4-8-23-18)11-17(25-19)20(5-6-20)29(2,21)27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1
Definition date:	2021-12-06
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine

EIO

EIO
Name:	(3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine
Formula:	C13 H20 N5 O2 S2
SMILES:	NS(N)(O)C1(CC1)c1cc(nc(SC)n1)N1CCOCC1C
InChi:	InChI=1S/C13H20N5O2S2/c1-9-8-20-6-5-18(9)11-7-10(16-12(17-11)21-2)13(3-4-13)22(14,15)19/h7,9,14-15H,3-6,8H2,1-2H3/q+1/t9-/m1/s1
Definition date:	2021-12-07
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine

HKU

HKU
Name:	1-propan-2-ylimidazole-2-carboxylic acid
Formula:	C7 H10 N2 O2
SMILES:	CC(C)n1ccnc1C(O)=O
InChi:	InChI=1S/C7H10N2O2/c1-5(2)9-4-3-8-6(9)7(10)11/h3-5H,1-2H3,(H,10,11)
Definition date:	2021-01-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	1-propan-2-ylimidazole-2-carboxylic acid

HL3

HL3
Name:	1-[(2~{R})-butan-2-yl]imidazole-2-carboxylic acid
Formula:	C8 H12 N2 O2
SMILES:	CC[CH](C)n1ccnc1C(O)=O
InChi:	InChI=1S/C8H12N2O2/c1-3-6(2)10-5-4-9-7(10)8(11)12/h4-6H,3H2,1-2H3,(H,11,12)/t6-/m1/s1
Definition date:	2021-01-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	1-[(2~{R})-butan-2-yl]imidazole-2-carboxylic acid

HLF

HLF
Name:	1-but-3-enylimidazole-2-carboxylic acid
Formula:	C8 H10 N2 O2
SMILES:	OC(=O)c1nccn1CCC=C
InChi:	InChI=1S/C8H10N2O2/c1-2-3-5-10-6-4-9-7(10)8(11)12/h2,4,6H,1,3,5H2,(H,11,12)
Definition date:	2021-01-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	1-but-3-enylimidazole-2-carboxylic acid

HLL

HLL
Name:	1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid
Formula:	C8 H9 N5 O2
SMILES:	OC(=O)c1nccn1CCn2ccnn2
InChi:	InChI=1S/C8H9N5O2/c14-8(15)7-9-1-3-12(7)5-6-13-4-2-10-11-13/h1-4H,5-6H2,(H,14,15)
Definition date:	2021-01-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid

HM0

HM0
Name:	1-cyclobutylimidazole-2-carboxylic acid
Formula:	C8 H10 N2 O2
SMILES:	OC(=O)c1nccn1C2CCC2
InChi:	InChI=1S/C8H10N2O2/c11-8(12)7-9-4-5-10(7)6-2-1-3-6/h4-6H,1-3H2,(H,11,12)
Definition date:	2021-01-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	1-cyclobutylimidazole-2-carboxylic acid

HML

HML
Name:	1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
Formula:	C12 H9 F3 N2 O2
SMILES:	OC(=O)c1nccn1Cc2ccc(cc2)C(F)(F)F
InChi:	InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-8(2-4-9)7-17-6-5-16-10(17)11(18)19/h1-6H,7H2,(H,18,19)
Definition date:	2021-01-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid

I0V

I0V
Name:	(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol
Formula:	C30 H38 N2 O2
SMILES:	CCNCCc1ccc(cc1)CN(CC)c1cc(OC)ccc1C1Cc2ccc(O)cc2CC1
InChi:	InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3/t26-/m1/s1
Definition date:	2022-01-05
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(6R)-6-{2-[ethyl({4-[2-(ethylamino)ethyl]phenyl}methyl)amino]-4-methoxyphenyl}-5,6,7,8-tetrahydronaphthalen-2-ol

3IF

3IF
Name:	N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide
Formula:	C25 H23 N5 O3
SMILES:	CN1C(=O)[CH](COc2ccc(cc12)C#CC3CC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
InChi:	InChI=1S/C25H23N5O3/c1-30-20-13-18(10-9-16-7-8-16)11-12-21(20)33-15-19(25(30)32)26-24(31)23-27-22(28-29-23)14-17-5-3-2-4-6-17/h2-6,11-13,16,19H,7-8,14-15H2,1H3,(H,26,31)(H,27,28,29)/t19-/m0/s1
Definition date:	2021-07-16
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	~{N}-[(3~{S})-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4~{H}-1,2,4-triazole-3-carboxamide

3IU

3IU
Name:	N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide
Formula:	C27 H27 N5 O4
SMILES:	CN1C(=O)[CH](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
InChi:	InChI=1S/C27H27N5O4/c1-32-22-15-20(8-7-18-11-13-35-14-12-18)9-10-23(22)36-17-21(27(32)34)28-26(33)25-29-24(30-31-25)16-19-5-3-2-4-6-19/h2-6,9-10,15,18,21H,11-14,16-17H2,1H3,(H,28,33)(H,29,30,31)/t21-/m0/s1
Definition date:	2021-07-19
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	~{N}-[(3~{S})-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4~{H}-1,2,4-triazole-3-carboxamide

7QU

7QU
Name:	1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
Formula:	C22 H26 Cl N7 O
SMILES:	Clc1ccc(cc1N)c1cn(C2CC(C2)N2CCN(CC2)C(C)=O)c2ncnc(N)c21
InChi:	InChI=1S/C22H26ClN7O/c1-13(31)28-4-6-29(7-5-28)15-9-16(10-15)30-11-17(14-2-3-18(23)19(24)8-14)20-21(25)26-12-27-22(20)30/h2-3,8,11-12,15-16H,4-7,9-10,24H2,1H3,(H2,25,26,27)/t15-,16+
Definition date:	2021-08-18
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one

7ZB

7ZB
Name:	4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
Formula:	C26 H27 Br N6
SMILES:	Cc1cc(cc(C)c1)Nc1nccc(n1)c1c(ncn1C1CCNCC1)c1ccc(Br)cc1
InChi:	InChI=1S/C26H27BrN6/c1-17-13-18(2)15-21(14-17)31-26-29-12-9-23(32-26)25-24(19-3-5-20(27)6-4-19)30-16-33(25)22-7-10-28-11-8-22/h3-6,9,12-16,22,28H,7-8,10-11H2,1-2H3,(H,29,31,32)
Definition date:	2021-08-24
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine

7ZK

7ZK
Name:	2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
Formula:	C27 H29 I N6 O
SMILES:	NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c1ccnc(Oc2cc(C)cc(C)c2)n1
InChi:	InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m1/s1
Definition date:	2021-08-24
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine

7ZT

7ZT
Name:	2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
Formula:	C27 H29 I N6 O
SMILES:	NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c1ccnc(Oc2cc(C)cc(C)c2)n1
InChi:	InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m0/s1
Definition date:	2021-08-24
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine

81E

81E
Name:	(1R,3S,5E,7S,11R,13E,15E,17E,19E,21R,23S,24R,25S)-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one
Formula:	C27 H40 O8
SMILES:	C[CH]1CC=CC=CC=CC=C[CH](O)C[CH]2O[C](O)(C[CH](O)CC=C[CH](O)CC(=O)O1)C[CH](O)[CH]2C
InChi:	InChI=1S/C27H40O8/c1-19-11-8-6-4-3-5-7-9-12-21(28)15-25-20(2)24(31)18-27(33,35-25)17-23(30)14-10-13-22(29)16-26(32)34-19/h3-10,12-13,19-25,28-31,33H,11,14-18H2,1-2H3/b4-3+,7-5+,8-6+,12-9+,13-10+/t19-,20-,21+,22-,23+,24+,25+,27-/m1/s1
Definition date:	2021-11-10
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(1~{R},3~{S},5~{E},7~{S},11~{R},13~{E},15~{E},17~{E},19~{E},21~{R},23~{S},24~{R},25~{S})-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one

2IR

2IR
Name:	N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
Formula:	C32 H37 F3 N6 O
SMILES:	CN(C)CCN1CCC(C1)n1cnc(c2ccc(cc2)C(F)(F)F)c1c1ccnc(Oc2cc(ccc2C)C(C)C)n1
InChi:	InChI=1S/C32H37F3N6O/c1-21(2)24-7-6-22(3)28(18-24)42-31-36-14-12-27(38-31)30-29(23-8-10-25(11-9-23)32(33,34)35)37-20-41(30)26-13-15-40(19-26)17-16-39(4)5/h6-12,14,18,20-21,26H,13,15-17,19H2,1-5H3/t26-/m1/s1
Definition date:	2021-06-29
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine

97C

97C
Name:	2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate
Formula:	C13 H26 O4
SMILES:	O=C(OCCOCCCC(O)CC)CCCC
InChi:	InChI=1S/C13H26O4/c1-3-5-8-13(15)17-11-10-16-9-6-7-12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m1/s1
Definition date:	2021-10-04
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate

97U

97U
Name:	(2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:	C20 H18 Cl N O6
SMILES:	C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O
InChi:	InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
Definition date:	2022-01-11
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid

1KQ

1KQ
Name:	2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
Formula:	C29 H32 N6 O S
SMILES:	Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[CH]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1
InChi:	InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1
Definition date:	2021-07-02
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1~{R})-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1~{H}-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

9IG

9IG
Name:	3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine
Formula:	C18 H22 Cl N O
SMILES:	Clc1ccccc1CCCNC(C)c1cccc(OC)c1
InChi:	InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1
Definition date:	2021-10-15
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine

9QU

9QU
Name:	N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide
Formula:	C24 H27 N5 O
SMILES:	O=C(CNCc1cc2ccccc2[NH]1)NC1CCC(CC1)c1nc2ccccc2[NH]1
InChi:	InChI=1S/C24H27N5O/c30-23(15-25-14-19-13-17-5-1-2-6-20(17)26-19)27-18-11-9-16(10-12-18)24-28-21-7-3-4-8-22(21)29-24/h1-8,13,16,18,25-26H,9-12,14-15H2,(H,27,30)(H,28,29)/t16-,18+
Definition date:	2021-10-26
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide

A8G

A8G
Name:	(2S)-oxetane-2-carboxylic acid
Formula:	C4 H6 O3
SMILES:	O=C(O)C1CCO1
InChi:	InChI=1S/C4H6O3/c5-4(6)3-1-2-7-3/h3H,1-2H2,(H,5,6)/t3-/m0/s1
Definition date:	2021-11-08
Last modified:	2022-01-14
Release date:	2022-01-19
Identifier:	(2S)-oxetane-2-carboxylic acid

YDA

YDA
Name:	1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide
Formula:	C28 H34 N10 O2
SMILES:	Cn1cc(Nc2nccc(n2)c3ccc4[CH](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1
InChi:	InChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-8-10-37(21-16-40-17-21)13-19-11-18(5-6-22(19)24)23-7-9-29-27(33-23)31-20-12-30-36(4)14-20/h5-7,9,11-12,14-15,21,24H,8,10,13,16-17H2,1-4H3,(H,32,39)(H,29,31,33)/t24-/m1/s1
Definition date:	2021-02-22
Last modified:	2022-01-07
Release date:	2022-01-12
Identifier:	1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide

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數據於2024-10-16公開中

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