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76R

76R
Name:	[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propanoato)(2-)]manganese
Formula:	C36 H36 Mn N4 O8
SMILES:	OC(=O)CCC1=C(C)C=3N2=C1C=C8N7[Mn]25n4c(C=3)c(CCC(O)=O)c(C)c4C=C6N5=C(C(=C6CCC(=O)O)C)C=C7C(=C8CCC(O)=O)C
InChi:	InChI=1S/C36H38N4O8.Mn/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29
Synonyms:	Manganese-Coproporphyrin III
Definition date:	2016-09-07
Last modified:	2021-03-01
Release date:	2017-01-18
Identifier:	[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetra(propanoato)(2-)]manganese

773

773
Name:	CETHROMYCIN
Formula:	C42 H59 N3 O10
SMILES:	O=C4C(C(OC1OC(CC(N(C)C)C1O)C)C(OCC=Cc2cc3ccccc3nc2)(C)CC(C(=O)C(C)C5NC(=O)OC5(C)C(OC(=O)C4C)CC)C)C
InChi:	InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1
Synonyms:	ABT-773
Definition date:	2003-02-10
Last modified:	2021-03-01
Identifier:	(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-11-{[(2E)-3-quinolin-3-ylprop-2-en-1-yl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside

777

777
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid
Formula:	C12 H19 N6 O7 P
SMILES:	CCN[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N=C(N)Nc23
InChi:	InChI=1S/C12H19N6O7P/c1-2-15-26(22,23)24-3-5-7(19)8(20)11(25-5)18-4-14-6-9(18)16-12(13)17-10(6)21/h4-5,7-8,11,19-20H,2-3H2,1H3,(H2,15,22,23)(H3,13,16,17,21)/t5-,7-,8-,11-/m1/s1
Synonyms:	D-Trp-G
Definition date:	2016-06-28
Last modified:	2021-03-01
Release date:	2017-06-28
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid

HID

HID
Name:	(5-hydroxy-1H-indol-3-yl)acetic acid
Formula:	C10 H9 N O3
SMILES:	OC(=O)Cc1c[nH]c2ccc(O)cc12
InChi:	InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
Synonyms:	5-hydroxy-indole acetate
Definition date:	2010-02-08
Last modified:	2021-03-01
Identifier:	2-(5-hydroxy-1H-indol-3-yl)ethanoic acid

HJ1

HJ1
Name:	N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide
Formula:	C11 H16 N2 O3
SMILES:	C(N)CC(NCCc1cc(c(cc1)O)O)=O
InChi:	InChI=1S/C11H16N2O3/c12-5-3-11(16)13-6-4-8-1-2-9(14)10(15)7-8/h1-2,7,14-15H,3-6,12H2,(H,13,16)
Synonyms:	beta-alanyl-dopamine
Definition date:	2018-07-03
Last modified:	2021-03-01
Release date:	2019-01-30
Identifier:	N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide

78M

78M
Name:	(2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE
Formula:	C18 H34 O4
SMILES:	O=C(OCC(O)CO)CCCCCC=C/CCCCCCC
InChi:	InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m0/s1
Synonyms:	7.8 MONOACYLGLYCEROL
Definition date:	2012-01-19
Last modified:	2021-03-01
Release date:	2013-02-01
Identifier:	(2S)-2,3-dihydroxypropyl (7Z)-pentadec-7-enoate

78N

78N
Name:	(2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE
Formula:	C18 H34 O4
SMILES:	O=C(OCC(O)CO)CCCCCC=C/CCCCCCC
InChi:	InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m1/s1
Synonyms:	7.8 MONOACYLGLYCEROL (2R)
Definition date:	2012-01-19
Last modified:	2021-03-01
Release date:	2013-02-01
Identifier:	(2R)-2,3-dihydroxypropyl (7Z)-pentadec-7-enoate

78P

78P
Name:	(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium
Formula:	C13 H16 N4 O
SMILES:	O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3
InChi:	InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
Synonyms:	Veliparib
Definition date:	2007-10-09
Last modified:	2021-03-01
Identifier:	2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide

791

791
Name:	2-PHENYLMALONIC ACID
Formula:	C9 H8 O4
SMILES:	O=C(O)C(C(=O)O)c1ccccc1
InChi:	InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
Synonyms:	RU78191
Definition date:	2003-06-20
Last modified:	2021-03-01
Identifier:	phenylpropanedioic acid

799

799
Name:	2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide
Formula:	C24 H28 N8 O2
SMILES:	C(N)(C(C)(C)n5cc(c1cc2c(cc1)c3n(CCO2)cc(n3)c4nc(C)nn4C(C)C)cn5)=O
InChi:	InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
Synonyms:	taselisib
Definition date:	2016-09-13
Last modified:	2021-03-01
Release date:	2017-01-11
Identifier:	2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide

79A

79A
Name:	3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
Formula:	C17 H12 F3 N O4 S
SMILES:	N#Cc1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O
InChi:	InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
Synonyms:	PT2385
Definition date:	2016-09-14
Last modified:	2021-03-01
Release date:	2016-09-21
Identifier:	3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

HL0

HL0
Name:	N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide
Formula:	C14 H25 N O3
SMILES:	O=C1OCCC1NC(=O)CCCCCCCCC
InChi:	InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1
Synonyms:	N-decanoyl-L-homoserine lactone
Definition date:	2011-02-15
Last modified:	2021-03-01
Identifier:	N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide

HLW

HLW
Name:	3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine
Formula:	C18 H20 Cl N5
SMILES:	Clc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3
InChi:	InChI=1S/C18H20ClN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2
Synonyms:	N-2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL-3-(3-CHLOROPHENYL)PROPAN-1-AMINE
Definition date:	2014-10-21
Last modified:	2021-03-01
Release date:	2014-12-24
Identifier:	3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine

7AN

7AN
Name:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide
Formula:	C12 H14 N2 O
SMILES:	CC(=O)NCCc1c[nH]c2ccccc12
InChi:	InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)
Synonyms:	N-acetyltryptamine
Definition date:	2016-06-24
Last modified:	2021-03-01
Release date:	2017-07-05
Identifier:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide

7AP

7AP
Name:	(1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL
Formula:	C9 H12 N6 O2
SMILES:	n1c2c(ncc1C(O)C(O)C)nc(nc2N)N
InChi:	InChI=1S/C9H12N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h2-3,6,16-17H,1H3,(H4,10,11,12,14,15)/t3-,6+/m0/s1
Synonyms:	4-AMINOBIOPTERIN
Definition date:	2006-03-07
Last modified:	2021-03-01
Identifier:	(1S,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol

7AX

7AX
Name:	7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile
Formula:	C23 H17 N3 O4
SMILES:	c2c1ccc(cc1cc(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)C#N
InChi:	InChI=1S/C23H17N3O4/c24-15-16-5-6-17-7-8-19(14-18(17)13-16)30-21-4-2-1-3-20(21)29-12-11-26-10-9-22(27)25-23(26)28/h1-10,13-14H,11-12H2,(H,25,27,28)
Synonyms:	JLJ649
Definition date:	2016-09-26
Last modified:	2021-03-01
Release date:	2017-01-11
Identifier:	7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile

HM6

HM6
Name:	4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid
Formula:	C10 H8 N4 O5
SMILES:	O=C(O)c1nc(cc(c1)n2nnc(c2)CO)C(=O)O
InChi:	InChI=1S/C10H8N4O5/c15-4-5-3-14(13-12-5)6-1-7(9(16)17)11-8(2-6)10(18)19/h1-3,15H,4H2,(H,16,17)(H,18,19)
Synonyms:	HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID
Definition date:	2012-09-13
Last modified:	2021-03-01
Release date:	2012-11-09
Identifier:	4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]pyridine-2,6-dicarboxylic acid

HMD

HMD
Name:	4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE
Formula:	C11 H10 Br N5 O2
SMILES:	O=C1N=C(N=C1C3CCNC(=O)C2=NC(Br)=CC23)N
InChi:	InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1
Synonyms:	HYMENIALDISINE
Definition date:	1999-12-16
Last modified:	2021-03-01
Identifier:	(3aR,4S)-4-(2-amino-4-oxo-4H-imidazol-5-yl)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(3aH)-one

7BD

7BD
Name:	3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid
Formula:	C16 H13 N O3
SMILES:	O=C(O)CCON=C3c1ccccc1c2c3cccc2
InChi:	InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)
Synonyms:	3-(9H-fluoren-9-ylideneaminooxy)propanoic acid
Definition date:	2009-04-06
Last modified:	2021-03-01
Identifier:	3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid

7BL

7BL
Name:	(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one
Formula:	C27 H40 O4
SMILES:	CC=[C@H]CC(=C/C1CC=CC=CCC(C=C(C(OC)CC=CC(CC(O1)=O)O)C)C)C
InChi:	InChI=1S/C27H40O4/c1-6-7-13-22(3)19-25-16-11-9-8-10-14-21(2)18-23(4)26(30-5)17-12-15-24(28)20-27(29)31-25/h6-12,15,18-19,21,24-26,28H,13-14,16-17,20H2,1-5H3/b7-6+,10-8+,11-9+,15-12+,22-19-,23-18+/t21-,24+,25+,26-/m0/s1
Synonyms:	biselyngbyolide B
Definition date:	2015-03-16
Last modified:	2021-03-01
Release date:	2016-01-13
Identifier:	(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one

7BS

7BS
Name:	(4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]-2-oxooxacyclooctadeca-5,9,13,15-tetraen-4-yl 3-O-methyl-beta-D-glucopyranoside
Formula:	C34 H52 O9
SMILES:	COC2CC=CC(OC1OC(C(C(C1O)OC)O)CO)CC(OC(CC=CC=CCC(C=C2C)C)[C@H]=C(C)C[C@H]=CC)=O
InChi:	InChI=1S/C34H52O9/c1-7-8-14-24(3)20-26-16-12-10-9-11-15-23(2)19-25(4)28(39-5)18-13-17-27(21-30(36)41-26)42-34-32(38)33(40-6)31(37)29(22-35)43-34/h7-13,17,19-20,23,26-29,31-35,37-38H,14-16,18,21-22H2,1-6H3/b8-7+,11-9+,12-10+,17-13+,24-20-,25-19+/t23-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1
Synonyms:	Biselyngbyaside
Definition date:	2015-02-27
Last modified:	2021-03-01
Release date:	2016-01-13
Identifier:	(4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]-2-oxooxacyclooctadeca-5,9,13,15-tetraen-4-yl 3-O-methyl-beta-D-glucopyranoside

7BT

7BT
Name:	(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
Formula:	C20 H29 N O9
SMILES:	COc1cc(C=CC(=O)NCC[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(OC)c1OC
InChi:	InChI=1S/C20H29NO9/c1-27-13-8-11(9-14(28-2)20(13)29-3)4-5-16(23)21-7-6-12-17(24)19(26)18(25)15(10-22)30-12/h4-5,8-9,12,15,17-19,22,24-26H,6-7,10H2,1-3H3,(H,21,23)/b5-4-/t12-,15-,17+,18+,19-/m1/s1
Synonyms:	Laura237
Definition date:	2016-09-29
Last modified:	2021-03-01
Release date:	2017-05-31
Identifier:	(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

HNF

HNF
Name:	7-nitro-9H-fluoren-2-ol
Formula:	C13 H9 N O3
SMILES:	Oc1ccc2c(Cc3cc(ccc23)[N+]([O-])=O)c1
InChi:	InChI=1S/C13H9NO3/c15-11-2-4-13-9(7-11)5-8-6-10(14(16)17)1-3-12(8)13/h1-4,6-7,15H,5H2
Synonyms:	2-hydroxy-7-nitrofluorene
Definition date:	2009-03-27
Last modified:	2021-03-01
Identifier:	7-nitro-9H-fluoren-2-ol

7CA

7CA
Name:	5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-OXO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE
Formula:	C27 H32 O10
SMILES:	O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3c(c(O)cc(O)c23)CCC(C)C)c4ccc(OC)cc4
InChi:	InChI=1S/C27H32O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h6-9,11-13,20,22-23,27-30,32-33H,5,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
Synonyms:	ICARISID II
Definition date:	2006-05-26
Last modified:	2021-03-01
Identifier:	5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside

HNJ

HNJ
Name:	3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione
Formula:	C17 H17 N3 O2 S
SMILES:	C1CN(CC1)c2c(cccc2)NC=4c3c(cccc3)S(=O)(=O)N=4
InChi:	InChI=1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19)
Synonyms:	(3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester
Definition date:	2018-07-16
Last modified:	2021-03-01
Release date:	2019-02-13
Identifier:	3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione

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數據於2025-12-10公開中

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