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41X

41X
Name:	(2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine
Formula:	C19 H23 N O3
SMILES:	CCOc1ccccc1OC(C2OCCNC2)c3ccccc3
InChi:	InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1
Synonyms:	Reboxetine
Definition date:	2015-01-16
Last modified:	2020-06-17
Release date:	2015-05-13
Identifier:	(2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine

42E

42E
Name:	[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
Formula:	C8 H12 N3 O6 P S
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CS2
InChi:	InChI=1S/C8H12N3O6PS/c9-5-1-2-11(8(12)10-5)6-4-19-7(17-6)3-16-18(13,14)15/h1-2,6-7H,3-4H2,(H2,9,10,12)(H2,13,14,15)/t6-,7+/m0/s1
Synonyms:	3TC-MP
Definition date:	2015-01-29
Last modified:	2020-06-17
Release date:	2017-01-11
Identifier:	[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate

42G

42G
Name:	4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
Formula:	C21 H29 N3 O5 S
SMILES:	c1(S(=O)(=O)N)ccc(cc1)CCNC(=O)c2ccc(cc2)OCC(O)CNC(C)C
InChi:	InChI=1S/C21H29N3O5S/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(H2,22,27,28)/t18-/m1/s1
Synonyms:	aryloxy-2-hydroxypropylammine sulfonamide
Definition date:	2017-08-07
Last modified:	2020-06-17
Release date:	2018-08-01
Identifier:	4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

42T

42T
Name:	3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide
Formula:	C21 H15 Cl2 F3 N4 O2
SMILES:	Clc3cccc(Cl)c3NC(=O)Nc2cc(C(=Nc1ccccc1)/NO)cc(c2)C(F)(F)F
InChi:	InChI=1S/C21H15Cl2F3N4O2/c22-16-7-4-8-17(23)18(16)29-20(31)28-15-10-12(9-13(11-15)21(24,25)26)19(30-32)27-14-5-2-1-3-6-14/h1-11,32H,(H,27,30)(H2,28,29,31)
Synonyms:	CBR-9379
Definition date:	2015-01-23
Last modified:	2020-06-17
Release date:	2015-07-22
Identifier:	3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide

42W

42W
Name:	(E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one
Formula:	C17 H15 N3 O2 S
SMILES:	C=2C(N(Cc1ccccc1)C=C(C=2)C=C3NC(N(C)C3=O)=S)=O
InChi:	InChI=1S/C17H15N3O2S/c1-19-16(22)14(18-17(19)23)9-13-7-8-15(21)20(11-13)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,18,23)/b14-9+
Synonyms:	1-benzyl-5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one
Definition date:	2015-01-23
Last modified:	2020-06-17
Release date:	2016-07-27
Identifier:	1-benzyl-5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one

431

431
Name:	2-(4-methylphenyl)-4H-chromen-4-one
Formula:	C16 H12 O2
SMILES:	O=C1c3c(OC(=C1)c2ccc(cc2)C)cccc3
InChi:	InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3
Synonyms:	4'-methylflavone
Definition date:	2012-10-19
Last modified:	2020-06-17
Release date:	2012-10-26
Identifier:	2-(4-methylphenyl)-4H-chromen-4-one

434

434
Name:	SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AMINO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN-2,2'-5-METHYL-INDAN-1,3-DIONE]
Formula:	C29 H19 Cl2 N3 O6 S
SMILES:	Clc1ccc(cc1Cl)C6OC3(C(=O)c2ccc(cc2C3=O)C)C(C(=O)O)C6C(=O)Nc5ccc(c4nnsc4)cc5
InChi:	InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1
Synonyms:	BILH 434
Definition date:	2003-11-10
Last modified:	2020-06-17
Identifier:	(2R,3R,4S,5R)-5-(3,4-dichlorophenyl)-5'-methyl-1',3'-dioxo-4-{[4-(1,2,3-thiadiazol-4-yl)phenyl]carbamoyl}-1',3',4,5-tetrahydro-3H-spiro[furan-2,2'-indene]-3-carboxylic acid

43Y

43Y
Name:	[(2R)-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] propanoate
Formula:	C14 H29 N O8 P
SMILES:	O=C(OCC(OC(=O)CC)COP(=O)(OCC[N+](C)(C)C)O)CC
InChi:	InChI=1S/C14H28NO8P/c1-6-13(16)20-10-12(23-14(17)7-2)11-22-24(18,19)21-9-8-15(3,4)5/h12H,6-11H2,1-5H3/p+1/t12-/m1/s1
Synonyms:	1,2-dipropionyl-sn-glycero-3-phosphocholine
Definition date:	2015-02-03
Last modified:	2020-06-17
Release date:	2016-02-03
Identifier:	(4S,7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(propanoyloxy)-3,5,9-trioxa-4-phosphadodecan-1-aminium 4-oxide

442

442
Name:	2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL
Formula:	C23 H23 Br2 N O5
SMILES:	Brc3cc(cc(Br)c3Oc1cc(c(O)cc1)C(O)NCCc2ccccc2)CC(O)O
InChi:	InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2
Synonyms:	[3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY)-PHENYL]-ACETIC ACID
Definition date:	2003-11-21
Last modified:	2020-06-17
Identifier:	2-[3,5-dibromo-4-(4-hydroxy-3-{(R)-hydroxy[(2-phenylethyl)amino]methyl}phenoxy)phenyl]ethane-1,1-diol

44I

44I
Name:	6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopy rrolidin-3-yl}naphthalene-2-sulfonamide
Formula:	C27 H36 Cl N5 O4 S
SMILES:	Clc2ccc1cc(ccc1c2)S(=O)(=O)NC3C(=O)N(CC3)C(C(=O)N4CC5CC(C4)CN(C5)CCNC)C
InChi:	InChI=1S/C27H36ClN5O4S/c1-18(26(34)32-16-19-11-20(17-32)15-31(14-19)10-8-29-2)33-9-7-25(27(33)35)30-38(36,37)24-6-4-21-12-23(28)5-3-22(21)13-24/h3-6,12-13,18-20,25,29-30H,7-11,14-17H2,1-2H3/t18-,19-,20+,25-/m0/s1
Synonyms:	GTC000441
Definition date:	2015-02-13
Last modified:	2020-06-17
Release date:	2015-09-30
Identifier:	6-chloro-N-{(3S)-1-[(2S)-1-{(1R,5S)-7-[2-(methylamino)ethyl]-3,7-diazabicyclo[3.3.1]non-3-yl}-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide

45D

45D
Name:	beta,beta-carotene-4,4'-dione
Formula:	C40 H52 O2
SMILES:	O=C2C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C(=O)CCC1(C)C)C)C)C)C)C)C(C)(C)CC2)C
InChi:	InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
Synonyms:	Isomer of Canthaxanthin
Definition date:	2015-02-09
Last modified:	2020-06-17
Release date:	2015-07-15
Identifier:	beta,beta-carotene-4,4'-dione

48W

48W
Name:	6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulf onamide
Formula:	C23 H27 Cl N4 O5 S
SMILES:	O=C4N(C)CCN(C(=O)C(N3C(=O)C(NS(=O)(=O)c2cc1ccc(Cl)cc1cc2)CC3)C)CC4
InChi:	InChI=1S/C23H27ClN4O5S/c1-15(22(30)27-9-8-21(29)26(2)11-12-27)28-10-7-20(23(28)31)25-34(32,33)19-6-4-16-13-18(24)5-3-17(16)14-19/h3-6,13-15,20,25H,7-12H2,1-2H3/t15-,20-/m0/s1
Synonyms:	GTC000398
Definition date:	2015-02-13
Last modified:	2020-06-17
Release date:	2015-09-30
Identifier:	6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide

493

493
Name:	{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}-ACETIC ACID
Formula:	C32 H36 N3 O9 P
SMILES:	O=C(O)COc1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
InChi:	InChI=1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/t26-,27-/m0/s1
Synonyms:	RU85493
Definition date:	2003-06-20
Last modified:	2020-06-17
Identifier:	{4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-phosphonophenoxy}acetic acid

49M

49M
Name:	(1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol
Formula:	C54 H105 N O8
SMILES:	O=C(NC(/C=C/C1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C54H105NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-50(58)55-46(43-44-48-52(60)54(62)53(61)49(45-56)63-48)51(59)47(57)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h43-44,46-49,51-54,56-57,59-62H,3-42,45H2,1-2H3,(H,55,58)/b44-43+/t46-,47+,48+,49+,51-,52-,53-,54+/m0/s1
Synonyms:	GCK127
Definition date:	2015-02-17
Last modified:	2020-06-17
Release date:	2015-05-27
Identifier:	(1R)-1,5-anhydro-1-[(1E,3S,4S,5R)-4,5-dihydroxy-3-(nonacosanoylamino)nonadec-1-en-1-yl]-D-galactitol

4AA

4AA
Name:	4-CHLORO-3-HYDROXYANTHRANILIC ACID
Formula:	C7 H6 Cl N O3
SMILES:	Clc1ccc(c(N)c1O)C(=O)O
InChi:	InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)
Synonyms:	2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID
Definition date:	2005-01-07
Last modified:	2020-06-17
Identifier:	2-amino-4-chloro-3-hydroxybenzoic acid

4AN

4AN
Name:	6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE
Formula:	C12 H8 N2 O2
SMILES:	O=C2c1c3c(c(cc1)N)cccc3C(=O)N2
InChi:	InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
Synonyms:	4-AMINO-1,8-NAPHTHALIMIDE
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	6-amino-1H-benzo[de]isoquinoline-1,3(2H)-dione

4B2

4B2
Name:	(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
Formula:	C15 H14 F2 N4 S
SMILES:	Fc2c(c1cncnc1)cc(c(F)c2)C3(N=C(SCC3)N)C
InChi:	InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
Synonyms:	LY2811376
Definition date:	2015-02-23
Last modified:	2020-06-17
Release date:	2015-04-01
Identifier:	(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

4BG

4BG
Name:	N-[4-(benzyloxy)phenyl]glycinamide
Formula:	C15 H16 N2 O2
SMILES:	O=C(Nc2ccc(OCc1ccccc1)cc2)CN
InChi:	InChI=1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)
Synonyms:	2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide
Definition date:	2008-03-14
Last modified:	2020-06-17
Identifier:	N-[4-(benzyloxy)phenyl]glycinamide

4BT

4BT
Name:	2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA
Formula:	C12 H18 N4 S2
SMILES:	S(C(=[N@H])N)CCc1ccc(cc1)CCSC(=[N@H])N
InChi:	InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)
Synonyms:	S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
Definition date:	1999-09-23
Last modified:	2020-06-17
Identifier:	benzene-1,4-diyldiethane-2,1-diyl bis(imidothiocarbamate)

4D7

4D7
Name:	3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine
Formula:	C16 H15 N3 O4
SMILES:	O=C(NC(C(=O)O)Cc2nc1ccccc1n2)c3c(occ3)C
InChi:	InChI=1S/C16H15N3O4/c1-9-10(6-7-23-9)15(20)19-13(16(21)22)8-14-17-11-4-2-3-5-12(11)18-14/h2-7,13H,8H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t13-/m1/s1
Synonyms:	(R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-furan-3-carbonyl)-amino]-propionic acid
Definition date:	2009-10-22
Last modified:	2020-06-17
Identifier:	3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine

4D9

4D9
Name:	3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine
Formula:	C19 H15 N3 O3 S
SMILES:	O=C(O)C(NC(=O)c2sc1ccccc1c2)Cc4nc3ccccc3n4
InChi:	InChI=1S/C19H15N3O3S/c23-18(16-9-11-5-1-4-8-15(11)26-16)22-14(19(24)25)10-17-20-12-6-2-3-7-13(12)21-17/h1-9,14H,10H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1
Synonyms:	(R)-2-[(Benzo[b]thiophene-2-carbonyl)-amino]-3-(1H-benzoimidazol-2-yl)-propionic acid
Definition date:	2009-10-22
Last modified:	2020-06-17
Identifier:	3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine

4DH

4DH
Name:	3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine
Formula:	C21 H19 N5 O3
SMILES:	O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4nc3ccccc3n4
InChi:	InChI=1S/C21H19N5O3/c1-26-18(11-16(25-26)13-7-3-2-4-8-13)20(27)24-17(21(28)29)12-19-22-14-9-5-6-10-15(14)23-19/h2-11,17H,12H2,1H3,(H,22,23)(H,24,27)(H,28,29)/t17-/m1/s1
Synonyms:	(R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-5-phenyl-2H-pyrazole-3-carbonyl)-amino]-propionic acid
Definition date:	2009-10-23
Last modified:	2020-06-17
Identifier:	3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine

4DX

4DX
Name:	(1S,2S)-2-methylcyclohexanol
Formula:	C7 H14 O
SMILES:	OC1CCCCC1C
InChi:	InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7-/m0/s1
Synonyms:	trans-2-methylcyclohexanol
Definition date:	2009-10-27
Last modified:	2020-06-17
Identifier:	(1S,2S)-2-methylcyclohexanol

4TZ

4TZ
Name:	4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE
Formula:	C16 H14 N6 O3 S
SMILES:	O=S(=O)(Oc1ccc(cc1)CN(n2cnnc2)c3ccc(C#N)cc3)N
InChi:	InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
Synonyms:	4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
Definition date:	2005-02-01
Last modified:	2020-06-17
Identifier:	4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

4U3

4U3
Name:	5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)
Formula:	C9 H13 Cl N3 O7 P
SMILES:	C1(N=C(N)C(Cl)=CN1C2OC(COP(=O)(O)O)C(O)C2)=O
InChi:	InChI=1S/C9H13ClN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
Synonyms:	5-Chloro-5'-deoxycytidine
Definition date:	2015-05-27
Last modified:	2020-06-17
Release date:	2015-08-19
Identifier:	5-chloro-2'-deoxycytidine 5'-(dihydrogen phosphate)

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數據於2024-07-31公開中

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