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XR8

XR8
Name:	5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
Formula:	C28 H34 N4 O S
SMILES:	CC(NC(c1cc(ccc1C)NC2CNC2)=O)c5cc(c3sc(cc3)CN4CCCC4)ccc5
InChi:	InChI=1S/C28H34N4OS/c1-19-8-9-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-6-5-7-22(14-21)27-11-10-25(34-27)18-32-12-3-4-13-32/h5-11,14-15,20,24,29,31H,3-4,12-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1
Definition date:	2021-01-12
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide

XT7

XT7
Name:	5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
Formula:	C29 H36 N4 O2 S
SMILES:	CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c5ccc(CNC4CC(CC4)O)s5
InChi:	InChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22+,25-/m1/s1
Definition date:	2021-01-12
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1S,3R)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide

Y54

Y54
Name:	5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
Formula:	C29 H36 N4 O2 S
SMILES:	CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c4sc(cc4)CNC5CCC(O)C5
InChi:	InChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22-,25+/m1/s1
Definition date:	2021-02-04
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide

Y61

Y61
Name:	N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
Formula:	C26 H30 N4 O2 S
SMILES:	N(C(c1cc(ccc1C)NC2CNC2)=O)C(c3cc(ccc3)c4sc(cc4)CNC(C)=O)C
InChi:	InChI=1S/C26H30N4O2S/c1-16-7-8-21(30-22-13-27-14-22)12-24(16)26(32)29-17(2)19-5-4-6-20(11-19)25-10-9-23(33-25)15-28-18(3)31/h4-12,17,22,27,30H,13-15H2,1-3H3,(H,28,31)(H,29,32)/t17-/m1/s1
Definition date:	2021-02-05
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide

Y97

Y97
Name:	5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
Formula:	C28 H34 N4 O2 S
SMILES:	C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[CH]5CCOC5)cc4
InChi:	InChI=1S/C28H34N4O2S/c1-18-6-7-22(32-24-14-29-15-24)13-26(18)28(33)31-19(2)20-4-3-5-21(12-20)27-9-8-25(35-27)16-30-23-10-11-34-17-23/h3-9,12-13,19,23-24,29-30,32H,10-11,14-17H2,1-2H3,(H,31,33)/t19-,23-/m1/s1
Definition date:	2021-02-11
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide

Y9A

Y9A
Name:	~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-tetrazol-5-amine
Formula:	C16 H17 N5 O
SMILES:	Cc1ccc(COc2cccc(CNc3[nH]nnn3)c2)cc1
InChi:	InChI=1S/C16H17N5O/c1-12-5-7-13(8-6-12)11-22-15-4-2-3-14(9-15)10-17-16-18-20-21-19-16/h2-9H,10-11H2,1H3,(H2,17,18,19,20,21)
Definition date:	2021-02-11
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-tetrazol-5-amine

GV6

GV6
Name:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S,3S)-2-azanyl-3-methyl-pentanoate
Formula:	C16 H25 N6 O8 P
SMILES:	CC[CH](C)[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C16H25N6O8P/c1-3-7(2)9(17)16(25)30-31(26,27)28-4-8-11(23)12(24)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-9,11-12,15,23-24H,3-4,17H2,1-2H3,(H,26,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,15+/m0/s1
Definition date:	2020-09-29
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2~{S},3~{S})-2-azanyl-3-methyl-pentanoate

GVU

GVU
Name:	(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-9-methyl-2-[(1E,3E)-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid
Formula:	C36 H52 O11
SMILES:	CCCC[C]1(CC[C]2(CC[CH](C)[CH](CC=C(C)C=C[CH](O)[CH](C)C=CC(O)=O)O2)O[CH]1C=CC(C)=CC(O)=O)OC(=O)CCC(O)=O
InChi:	InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
Definition date:	2020-09-29
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(2~{E},4~{S},5~{S},6~{E},8~{E})-10-[(2~{S},3~{R},6~{S},8~{R},9~{S})-3-butyl-9-methyl-2-[(1~{E},3~{E})-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid

OR9

OR9
Name:	(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
Formula:	C17 H17 N O2
SMILES:	C12Cc4ccc(c(c4c3c1c(CCN2C)ccc3)O)O
InChi:	InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
Definition date:	2020-08-24
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

EY9

EY9
Name:	5-(2-methoxyethoxy)-1H-indole
Formula:	C11 H13 N O2
SMILES:	COCCOc1ccc2[nH]ccc2c1
InChi:	InChI=1S/C11H13NO2/c1-13-6-7-14-10-2-3-11-9(8-10)4-5-12-11/h2-5,8,12H,6-7H2,1H3
Definition date:	2020-02-18
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	5-(2-methoxyethoxy)-1~{H}-indole

EYF

EYF
Name:	1-[(3-methoxyphenyl)methyl]-~{N}-oxidanyl-pyrrolo[2,3-b]pyridine-5-carboxamide
Formula:	C16 H15 N3 O3
SMILES:	COc1cccc(Cn2ccc3cc(cnc23)C(=O)NO)c1
InChi:	InChI=1S/C16H15N3O3/c1-22-14-4-2-3-11(7-14)10-19-6-5-12-8-13(16(20)18-21)9-17-15(12)19/h2-9,21H,10H2,1H3,(H,18,20)
Definition date:	2020-02-19
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	1-[(3-methoxyphenyl)methyl]-~{N}-oxidanyl-pyrrolo[2,3-b]pyridine-5-carboxamide

EYL

EYL
Name:	~{N}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-carboxamide
Formula:	C15 H13 N3 O2
SMILES:	ONC(=O)c1ccnc2n(Cc3ccccc3)ccc12
InChi:	InChI=1S/C15H13N3O2/c19-15(17-20)13-6-8-16-14-12(13)7-9-18(14)10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H,17,19)
Definition date:	2020-02-19
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	~{N}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-carboxamide

EZU

EZU
Name:	1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C18 H24 N6 O3
SMILES:	C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(COC5)C4
InChi:	InChI=1S/C18H24N6O3/c1-11(16(26)23-7-18(8-23)9-27-10-18)20-17-21-14-13(15(25)22-17)6-19-24(14)12-4-2-3-5-12/h6,11-12H,2-5,7-10H2,1H3,(H2,20,21,22,25)/t11-/m1/s1
Definition date:	2020-02-28
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	1-cyclopentyl-6-[[(2~{R})-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one

QS2

QS2
Name:	9-cis-okenone
Formula:	C41 H54 O2
SMILES:	COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1C
InChi:	InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22-,36-24+
Definition date:	2020-07-31
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{Z},24~{E})-2-methoxy-2,6,10,14,19,23-hexamethyl-25-(2,3,4-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one

QSE

QSE
Name:	all-trans okenone
Formula:	C41 H54 O2
SMILES:	COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1C
InChi:	InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+
Definition date:	2020-07-31
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2-methoxy-2,6,10,14,19,23-hexamethyl-25-(2,3,4-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one

QZH

QZH
Name:	(5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid
Formula:	C12 H17 N O6 S
SMILES:	C[CH](O)[CH]([CH]1SC(=CCCCO)C(=N1)C(O)=O)C(O)=O
InChi:	InChI=1S/C12H17NO6S/c1-6(15)8(11(16)17)10-13-9(12(18)19)7(20-10)4-2-3-5-14/h4,6,8,10,14-15H,2-3,5H2,1H3,(H,16,17)(H,18,19)/b7-4-/t6-,8-,10-/m1/s1
Definition date:	2020-08-24
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid

R3J

R3J
Name:	benzyl [2-(5-hydroxy-4-{[2-(2-methoxypyridin-4-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
Formula:	C24 H27 N5 O6
SMILES:	C2(=O)C(=C(C(NCCc1cc(OC)ncc1)=O)N=C(N2)C(NC(OCc3ccccc3)=O)(C)C)O
InChi:	InChI=1S/C24H27N5O6/c1-24(2,29-23(33)35-14-16-7-5-4-6-8-16)22-27-18(19(30)21(32)28-22)20(31)26-12-10-15-9-11-25-17(13-15)34-3/h4-9,11,13,30H,10,12,14H2,1-3H3,(H,26,31)(H,29,33)(H,27,28,32)
Definition date:	2020-01-28
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	benzyl [2-(5-hydroxy-4-{[2-(2-methoxypyridin-4-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate

RF8

RF8
Name:	hexadecanedioic acid
Formula:	C16 H30 O4
SMILES:	OC(=O)CCCCCCCCCCCCCCC(O)=O
InChi:	InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
Definition date:	2020-09-28
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	hexadecanedioic acid

RQG

RQG
Name:	(5-methyl-1-benzofuran-3-yl)acetic acid
Formula:	C11 H10 O3
SMILES:	C(Cc2c1cc(C)ccc1oc2)(O)=O
InChi:	InChI=1S/C11H10O3/c1-7-2-3-10-9(4-7)8(6-14-10)5-11(12)13/h2-4,6H,5H2,1H3,(H,12,13)
Definition date:	2020-02-21
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(5-methyl-1-benzofuran-3-yl)acetic acid

RQV

RQV
Name:	N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide
Formula:	C23 H22 N4 O2
SMILES:	c1(C#N)ccc2c(c1)nc(cc2CN3CCOCC3)c4ccc(NC(=O)C)cc4
InChi:	InChI=1S/C23H22N4O2/c1-16(28)25-20-5-3-18(4-6-20)22-13-19(15-27-8-10-29-11-9-27)21-7-2-17(14-24)12-23(21)26-22/h2-7,12-13H,8-11,15H2,1H3,(H,25,28)
Definition date:	2020-02-24
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide

SK0

SK0
Name:	(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Formula:	C16 H16 Cl N O2
SMILES:	c31c(CCNCC1c2ccccc2)c(Cl)c(c(c3)O)O
InChi:	InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2/t13-/m1/s1
Definition date:	2020-08-24
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

SK9

SK9
Name:	(1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Formula:	C18 H20 Cl N O2
SMILES:	c2(cc3C(c1cccc(c1)C)CN(CCc3c(c2O)Cl)C)O
InChi:	InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/t15-/m1/s1
Definition date:	2020-08-24
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

P4H

P4H
Name:	[2,4-bis(oxidanyl)phenyl]-[3,4-bis(oxidanyl)phenyl]methanone
Formula:	C13 H10 O5
SMILES:	Oc1ccc(c(O)c1)C(=O)c2ccc(O)c(O)c2
InChi:	InChI=1S/C13H10O5/c14-8-2-3-9(11(16)6-8)13(18)7-1-4-10(15)12(17)5-7/h1-6,14-17H
Definition date:	2020-04-15
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	[2,4-bis(oxidanyl)phenyl]-[3,4-bis(oxidanyl)phenyl]methanone

P9Q

P9Q
Name:	(1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
Formula:	C15 H32 N2 O4
SMILES:	NCCCCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C15H32N2O4/c16-7-5-3-1-2-4-6-8-17-12-9-13(19)15(21)14(20)11(12)10-18/h11-15,17-21H,1-10,16H2/t11-,12+,13-,14+,15+/m0/s1
Definition date:	2020-04-20
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	(1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol

U4V

U4V
Name:	3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine
Formula:	C19 H23 N7 O6 S
SMILES:	c1(S(=O)(=O)N)ccc(cc1)NCc4nnn(C3CC(N2C=C(C(=O)NC2=O)C)OC3CO)c4
InChi:	InChI=1S/C19H23N7O6S/c1-11-8-25(19(29)22-18(11)28)17-6-15(16(10-27)32-17)26-9-13(23-24-26)7-21-12-2-4-14(5-3-12)33(20,30)31/h2-5,8-9,15-17,21,27H,6-7,10H2,1H3,(H2,20,30,31)(H,22,28,29)/t15-,16+,17+/m0/s1
Definition date:	2020-04-21
Last modified:	2021-02-19
Release date:	2021-02-24
Identifier:	3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine

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數據於2024-07-17公開中

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