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GKH

GKH
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate
Formula:	C23 H20 N8 O8 S3
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4csc(C=Cc5sc6cc(O)ccc6n5)n4)[CH](O)[CH]3O
InChi:	InChI=1S/C23H20N8O8S3/c24-20-17-21(26-8-25-20)31(9-27-17)23-19(34)18(33)13(39-23)6-38-42(36,37)30-22(35)12-7-40-15(29-12)3-4-16-28-11-2-1-10(32)5-14(11)41-16/h1-5,7-9,13,18-19,23,32-34H,6H2,(H,30,35)(H2,24,25,26)/b4-3+/t13-,18-,19-,23-/m1/s1
Definition date:	2018-09-21
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate

GOQ

GOQ
Name:	8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
Formula:	C17 H11 N O7
SMILES:	COc1cccc2c1cc(c3c(cc4OCOc4c23)C(O)=O)[N+]([O-])=O
InChi:	InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
Definition date:	2018-10-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid

GOT

GOT
Name:	Phospholipid PG(16:0/cy17:0)
Formula:	C39 H75 O10 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCC[CH]1C[CH]1CCCCCC
InChi:	InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36+,37+/m0/s1
Definition date:	2018-10-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	[(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[8-[(1~{R},2~{S})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate

GOZ

GOZ
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
Formula:	C20 H26 N6 O2
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(N)nc(N)c3
InChi:	InChI=1S/C20H26N6O2/c21-15(9-13-5-2-1-3-6-13)20(28)26-8-4-7-16(26)19(27)24-12-14-10-17(22)25-18(23)11-14/h1-3,5-6,10-11,15-16H,4,7-9,12,21H2,(H,24,27)(H4,22,23,25)/t15-,16+/m1/s1
Definition date:	2018-10-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide

GYQ

GYQ
Name:	2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile
Formula:	C18 H17 N7 O2
SMILES:	O=C1Nc2cnc(N=C3C=CC=NC3=O)nc2N1[CH]4CC[CH](CC4)CC#N
InChi:	InChI=1S/C18H17N7O2/c19-8-7-11-3-5-12(6-4-11)25-15-14(23-18(25)27)10-21-17(24-15)22-13-2-1-9-20-16(13)26/h1-2,9-12H,3-7H2,(H,23,27)/b22-13+/t11-,12-
Definition date:	2018-10-24
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile

GYW

GYW
Name:	3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
Formula:	C20 H19 N7 O3
SMILES:	OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N
InChi:	InChI=1S/C20H19N7O3/c21-9-13-1-2-17-22-10-15(26(17)12-13)18-23-11-16-19(24-18)27(14-3-7-30-8-4-14)20(29)25(16)5-6-28/h1-2,10-12,14,28H,3-8H2
Definition date:	2018-10-24
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

H3T

H3T
Name:	Phospholipid PG(16:0/cy17:0)
Formula:	C39 H75 O10 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCC[CH]1C[CH]1CCCCCC
InChi:	InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36-,37+/m0/s1
Definition date:	2018-11-14
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	[(2~{R})-3-[[(2~{S})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[8-[(1~{R},2~{S})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate

K1U

K1U
Name:	(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid
Formula:	C19 H18 O4 S
SMILES:	OC(CC(Cc1ccccc1)C(=O)SCC(=O)c2ccccc2)=O
InChi:	InChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1
Definition date:	2018-11-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid

K2U

K2U
Name:	(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid
Formula:	C18 H20 O3 S
SMILES:	O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2ccccc2
InChi:	InChI=1S/C18H20O3S/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2,(H,19,20)/t16-,18-/m1/s1
Definition date:	2018-11-04
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid

K3U

K3U
Name:	S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
Formula:	C19 H17 F3 O2 S
SMILES:	O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F
InChi:	InChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
Definition date:	2018-11-01
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate

K7S

K7S
Name:	N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
Formula:	C23 H18 F3 N3 O2
SMILES:	c1(cc2c(cc1)N(C)C(N2)=O)c4cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc4C
InChi:	InChI=1S/C23H18F3N3O2/c1-13-6-8-17(27-21(30)15-4-3-5-16(10-15)23(24,25)26)12-18(13)14-7-9-20-19(11-14)28-22(31)29(20)2/h3-12H,1-2H3,(H,27,30)(H,28,31)
Definition date:	2018-11-08
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide

K9B

K9B
Name:	(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
Formula:	C19 H29 B N3 O6
SMILES:	NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
InChi:	InChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12-,14-,16-/m0/s1
Definition date:	2019-05-07
Last modified:	2019-10-18
Release date:	2019-09-11
Identifier:	(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

8HO

8HO
Name:	2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
Formula:	C19 H16 N2 O5
SMILES:	Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
InChi:	InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
Definition date:	2017-07-11
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid

9GF

9GF
Name:	2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
Formula:	C24 H40 O3
SMILES:	CCCCCCC(C)(C)c2ccc(C1C(CCC(C1)O)CCCO)c(c2)O
InChi:	InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
Definition date:	2018-04-20
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol

9GL

9GL
Name:	5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide
Formula:	C24 H28 Cl N3 O
SMILES:	CCc1c(nc2ccc(cc12)Cl)C(NCCc3ccc(cc3)N4CCCCC4)=O
InChi:	InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
Definition date:	2018-04-20
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide

9SF

9SF
Name:	3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
Formula:	C16 H19 N3 O3
SMILES:	N=2c1ccccc1C(N(C=2)CC(=O)CC3NCCCC3O)=O
InChi:	InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1
Definition date:	2018-07-17
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one

AJL

AJL
Name:	(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C21 H22 N2 O3
SMILES:	c2c1C(N(CCc1cc(c2OC)OC)C=O)Cc3cnc4ccccc34
InChi:	InChI=1S/C21H22N2O3/c1-25-20-10-14-7-8-23(13-24)19(17(14)11-21(20)26-2)9-15-12-22-18-6-4-3-5-16(15)18/h3-6,10-13,19,22H,7-9H2,1-2H3/t19-/m0/s1
Definition date:	2018-11-03
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

N37

N37
Name:	9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine
Formula:	C24 H27 N7 O6
SMILES:	c12ncnc(c1ncn2C3OC(C(C3O)O)CC(C#Cc4cccc(c4)C(N)=O)CCC(N)C(O)=O)N
InChi:	InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
Definition date:	2019-05-01
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine

AJX

AJX
Name:	(1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C23 H26 N2 O3
SMILES:	c4c3C(CCCc1cnc2ccccc12)N(CCc3cc(c4OC)OC)C=O
InChi:	InChI=1S/C23H26N2O3/c1-27-22-12-16-10-11-25(15-26)21(19(16)13-23(22)28-2)9-5-6-17-14-24-20-8-4-3-7-18(17)20/h3-4,7-8,12-15,21,24H,5-6,9-11H2,1-2H3/t21-/m0/s1
Definition date:	2018-11-08
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AK0

AK0
Name:	(1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C22 H23 F N2 O3
SMILES:	c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3ccc(c4)F
InChi:	InChI=1S/C22H23FN2O3/c1-27-21-9-14-7-8-25(13-26)20(18(14)11-22(21)28-2)6-3-15-12-24-19-10-16(23)4-5-17(15)19/h4-5,9-13,20,24H,3,6-8H2,1-2H3/t20-/m0/s1
Definition date:	2018-11-08
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AKO

AKO
Name:	(1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C23 H26 N2 O3
SMILES:	c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3ccc(c4)C
InChi:	InChI=1S/C23H26N2O3/c1-15-4-6-18-17(13-24-20(18)10-15)5-7-21-19-12-23(28-3)22(27-2)11-16(19)8-9-25(21)14-26/h4,6,10-14,21,24H,5,7-9H2,1-3H3/t21-/m0/s1
Definition date:	2018-11-08
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AKU

AKU
Name:	(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C22 H24 N2 O3
SMILES:	c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3cccc4
InChi:	InChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1
Definition date:	2018-11-08
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

M2B

M2B
Name:	5-Amino-1-Phenylpyrazole-4-Carboxamide
Formula:	C10 H10 N4 O
SMILES:	NC(=O)c1cnn(c2ccccc2)c1N
InChi:	InChI=1S/C10H10N4O/c11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7/h1-6H,11H2,(H2,12,15)
Definition date:	2019-10-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	5-azanyl-1-phenyl-pyrazole-4-carboxamide

MVY

MVY
Name:	methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Formula:	C14 H16 Cl F N2 O3
SMILES:	c1c(ccc(c1F)Cl)NC(C2CCCN(C(=O)OC)C2)=O
InChi:	InChI=1S/C14H16ClFN2O3/c1-21-14(20)18-6-2-3-9(8-18)13(19)17-10-4-5-11(15)12(16)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)/t9-/m0/s1
Definition date:	2019-04-22
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

MW4

MW4
Name:	ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Formula:	C15 H18 Cl F N2 O3
SMILES:	c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O
InChi:	InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
Definition date:	2019-04-22
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

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數據於2024-10-30公開中

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