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HZH

HZH
Name:	1,1,1-trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
Formula:	C11 H11 F3 O S
SMILES:	FC(F)(F)C(=O)CSCCc1ccccc1
InChi:	InChI=1S/C11H11F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2
Synonyms:	3-phenethylthio-1,1,1-trifluoropropan-2-one, PETFP
Definition date:	2008-06-11
Last modified:	2020-06-17
Identifier:	1,1,1-trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one

I03

I03
Name:	(2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZOATE
Formula:	C28 H32 F N3 O6 S
SMILES:	O=S(=O)(N(c1cc(cc(c1)C(=O)OCC(N)(Cc2ccccc2)CO)C(=O)NC(c3ccc(F)cc3)C)C)C
InChi:	InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)31-26(34)22-13-23(15-25(14-22)32(2)39(3,36)37)27(35)38-18-28(30,17-33)16-20-7-5-4-6-8-20/h4-15,19,33H,16-18,30H2,1-3H3,(H,31,34)/t19-,28+/m1/s1
Synonyms:	N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-(METHYLSULFONYL)AMINO]}I SOPHTHALIMIDE
Definition date:	2006-10-25
Last modified:	2020-06-17
Identifier:	(2S)-2-amino-2-benzyl-3-hydroxypropyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate

I1P

I1P
Name:	2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-
Formula:	C21 H24 N8 O2 S
SMILES:	O=S(=O)(NCCCN(C)C)c1ccc(cc1)Nc2nccc(n2)c3cnc4cccnn34
InChi:	InChI=1S/C21H24N8O2S/c1-28(2)14-4-12-25-32(30,31)17-8-6-16(7-9-17)26-21-22-13-10-18(27-21)19-15-23-20-5-3-11-24-29(19)20/h3,5-11,13,15,25H,4,12,14H2,1-2H3,(H,22,26,27)
Synonyms:	N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZIN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
Definition date:	2003-11-11
Last modified:	2020-06-17
Identifier:	N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide

I32

I32
Name:	4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile
Formula:	C16 H20 I N3 O2
SMILES:	Ic2c1c(cccc1OCC(O)CNC(C)(C)C)nc2C#N
InChi:	InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/t10-/m0/s1
Synonyms:	IODOCYANOPINDOLOL
Definition date:	2011-03-17
Last modified:	2020-06-17
Identifier:	4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile

I59

I59
Name:	HYDROXY(1-NAPHTHYL)METHYLPHOSPHONIC ACID
Formula:	C11 H11 O4 P
SMILES:	O=P(O)(O)C(O)c2cccc1ccccc12
InChi:	InChI=1S/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1
Synonyms:	DPI59
Definition date:	2003-06-20
Last modified:	2020-06-17
Identifier:	[(S)-hydroxy(naphthalen-1-yl)methyl]phosphonic acid

I7P

I7P
Name:	(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
Formula:	C6 H19 O27 P7
SMILES:	O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP(=O)(O)O)O
InChi:	InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+
Synonyms:	1D-myo-inositol 5-diphosphate 1,2,3,4,6-pentakisphosphate
Definition date:	2011-08-08
Last modified:	2020-06-17
Identifier:	(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate

I8P

I8P
Name:	(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]
Formula:	C6 H20 O30 P8
SMILES:	O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP(=O)(O)O)O
InChi:	InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6-/m1/s1
Synonyms:	1D-myo-inositol 1,5-bisdiphosphate 2,3,4,6-tetrakisphosphate
Definition date:	2011-08-08
Last modified:	2020-06-17
Identifier:	(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]

IBA

IBA
Name:	4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLIDIN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID
Formula:	C18 H27 N3 O4
SMILES:	O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CN)CO)NC(CC)CC
InChi:	InChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1
Synonyms:	1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-HYDROXYMETHYL-PYRROLIDIN-2-ONE
Definition date:	2003-07-31
Last modified:	2020-06-17
Identifier:	4-[(2R)-2-(aminomethyl)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(1-ethylpropyl)amino]benzoic acid

IBC

IBC
Name:	3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE
Formula:	C11 H14 N2 O4
SMILES:	O=C(O)C(N)CC2=CCCCc1onc(O)c12
InChi:	InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1
Synonyms:	2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISOXAZOLYL)PROPIONIC ACID
Definition date:	2004-12-16
Last modified:	2020-06-17
Identifier:	3-(3-hydroxy-7,8-dihydro-6H-cyclohepta[d]isoxazol-4-yl)-L-alanine

IBN

IBN
Name:	2-METHYLPROPAN-1-AMINE
Formula:	C4 H11 N
SMILES:	NCC(C)C
InChi:	InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
Synonyms:	ISOBUTYRONITRILE
Definition date:	2007-06-26
Last modified:	2020-06-17
Identifier:	2-methylpropan-1-amine

IBP

IBP
Name:	IBUPROFEN
Formula:	C13 H18 O2
SMILES:	O=C(O)C(c1ccc(cc1)CC(C)C)C
InChi:	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
Synonyms:	2-(4-ISOBUTYLPHENYL)PROPIONIC ACID
Definition date:	2000-04-10
Last modified:	2020-06-17
Identifier:	(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid

BX3

BX3
Name:	(+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDINO-2-NAPHTHYL)PROPIONIC ACID
Formula:	C27 H30 N4 O3
SMILES:	O=C(O)C(c2ccc(OC1CCN(C(=[N@H])C)CC1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4
InChi:	InChI=1S/C27H30N4O3/c1-17(28)31-12-10-24(11-13-31)34-23-8-6-20(7-9-23)25(27(32)33)15-18-2-3-19-4-5-21(26(29)30)16-22(19)14-18/h2-9,14,16,24-25,28H,10-13,15H2,1H3,(H3,29,30)(H,32,33)/b28-17+/t25-/m0/s1
Synonyms:	BX5633
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]propanoic acid

BYT

BYT
Name:	Biocytin
Formula:	C16 H28 N4 O4 S
SMILES:	O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCC(C(=O)O)N
InChi:	InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1
Synonyms:	N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine
Definition date:	2013-08-01
Last modified:	2020-06-17
Release date:	2014-09-10
Identifier:	N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine

BYY

BYY
Name:	5-[(3aS,4S,6aR)-2-oxohexahydro-1H-selenopheno[3,4-d]imidazol-4-yl]pentanoic acid
Formula:	C10 H16 N2 O3 Se
SMILES:	O=C1NC2C(N1)C([Se]C2)CCCCC(O)=O
InChi:	InChI=1S/C10H16N2O3Se/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
Synonyms:	selenobiotin
Definition date:	2016-04-18
Last modified:	2020-06-17
Release date:	2016-11-16
Identifier:	5-[(3aS,4S,6aR)-2-oxohexahydro-1H-selenopheno[3,4-d]imidazol-4-yl]pentanoic acid

BZ7

BZ7
Name:	N~1~-{2-[([1,1'-biphenyl]-3-carbonyl)amino]ethyl}-N~4~-tert-butyl-N~2~-(3-phenylpropanoyl)-L-aspartamide
Formula:	C32 H38 N4 O4
SMILES:	N(C(CC(NC(C)(C)C)=O)C(=O)NCCNC(=O)c1cccc(c1)c2ccccc2)C(CCc3ccccc3)=O
InChi:	InChI=1S/C32H38N4O4/c1-32(2,3)36-29(38)22-27(35-28(37)18-17-23-11-6-4-7-12-23)31(40)34-20-19-33-30(39)26-16-10-15-25(21-26)24-13-8-5-9-14-24/h4-16,21,27H,17-20,22H2,1-3H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t27-/m0/s1
Synonyms:	PKS21004
Definition date:	2017-09-05
Last modified:	2020-06-17
Release date:	2017-12-06
Identifier:	N~1~-{2-[([1,1'-biphenyl]-3-carbonyl)amino]ethyl}-N~4~-tert-butyl-N~2~-(3-phenylpropanoyl)-L-aspartamide

BZE

BZE
Name:	6-phenyl-1,3,5-triazine-2,4-diamine
Formula:	C9 H9 N5
SMILES:	n1c(nc(nc1c2ccccc2)N)N
InChi:	InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)
Synonyms:	BENZOGUANAMINE
Definition date:	2013-05-10
Last modified:	2020-06-17
Release date:	2013-05-22
Identifier:	6-phenyl-1,3,5-triazine-2,4-diamine

BZN

BZN
Name:	N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide
Formula:	C23 H32 N2 O3 S
SMILES:	O=S(=O)(c1ccccc1)N(CC(C)C)CC3CNCC3COCc2ccccc2
InChi:	InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1
Synonyms:	N-((3R,4R)-4-Benzyloxymethyl-pyrrolidin-3-ylmethyl)-N-isobutyl-benzene sulfonamide
Definition date:	2007-12-05
Last modified:	2020-06-17
Identifier:	N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide

BZQ

BZQ
Name:	DIPHENYLMETHANONE
Formula:	C13 H10 O
SMILES:	O=C(c1ccccc1)c2ccccc2
InChi:	InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
Synonyms:	BENZENE, BENZOYL-
Definition date:	2000-03-08
Last modified:	2020-06-17
Identifier:	diphenylmethanone

1BD

1BD
Name:	3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid
Formula:	C11 H10 F3 N O3
SMILES:	FC(F)(F)c1ccccc1C=NOCCC(=O)O
InChi:	InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+
Synonyms:	(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid
Definition date:	2009-03-27
Last modified:	2020-06-17
Identifier:	3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid

C01

C01
Name:	(2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE
Formula:	C25 H30 N O5
SMILES:	[O-]C(=O)C(Oc2c(cc1c(ON(C1=O)C)c2CCC)CCC)c3ccc(cc3)C(C)C
InChi:	InChI=1S/C25H31NO5/c1-6-8-18-14-20-23(31-26(5)24(20)27)19(9-7-2)21(18)30-22(25(28)29)17-12-10-16(11-13-17)15(3)4/h10-15,22H,6-9H2,1-5H3,(H,28,29)/p-1/t22-/m0/s1
Synonyms:	ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST
Definition date:	2005-04-26
Last modified:	2020-06-17
Identifier:	(2S)-[4-(1-methylethyl)phenyl][(2-methyl-3-oxo-5,7-dipropyl-2,3-dihydro-1,2-benzisoxazol-6-yl)oxy]ethanoate

C09

C09
Name:	2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine
Formula:	C13 H14 N4 O
SMILES:	n3c1ccccc1c2c(nc(n2)COCC)c3N
InChi:	InChI=1S/C13H14N4O/c1-2-18-7-10-16-11-8-5-3-4-6-9(8)15-13(14)12(11)17-10/h3-6H,2,7H2,1H3,(H2,14,15)(H,16,17)
Synonyms:	CL097
Definition date:	2013-01-22
Last modified:	2020-06-17
Release date:	2013-04-03
Identifier:	2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine

C0L

C0L
Name:	methyl [(1E,5R)-5-{(3E)-3-[(2E,4E,8R,9E,12E)-1,8-dihydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraen-1-ylidene]-2,4-dioxo-3,4-d ihydro-2H-pyran-6-yl}hex-1-en-1-yl]carbamate
Formula:	C30 H41 N O7
SMILES:	CC=[C@H]CC=C(/C)C(O)CCC(=[C@H]C=C(/C)C(O)=C1C(=O)C=C(OC1=O)C(CC[C@H]=CNC(=O)OC)C)C
InChi:	InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32,34H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12+,23-16+,28-27?/t22-,24-/m1/s1
Synonyms:	Corallopyronin A
Definition date:	2018-08-14
Last modified:	2020-06-17
Release date:	2018-11-21
Identifier:	methyl [(1E,5R)-5-{(3E)-3-[(2E,4E,8R,9E,12E)-1,8-dihydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraen-1-ylidene]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hex-1-en-1-yl]carbamate

1C1

1C1
Name:	amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](oxo)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methanimi nium
Formula:	C19 H20 Cl F N5 O2
SMILES:	Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3CNC(=[NH2+])N
InChi:	InChI=1S/C19H19ClFN5O2/c20-14-6-5-12(8-15(14)21)25-17(27)18(28)26-16-11(9-24-19(22)23)7-10-3-1-2-4-13(10)16/h1-6,8,11,16H,7,9H2,(H,25,27)(H,26,28)(H4,22,23,24)/p+1/t11-,16-/m1/s1
Synonyms:	[amino({[(1R,2R)-1-{[(4-chloro-3- fluorophenyl)carbamoyl]formamido}-2,3-dihydro-1H- inden-2-yl]methyl}amino)methylidene]azanium
Definition date:	2012-11-30
Last modified:	2020-06-17
Release date:	2013-05-29
Identifier:	amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](oxo)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methaniminium

1CA

1CA
Name:	DESOXYCORTICOSTERONE
Formula:	C21 H30 O3
SMILES:	O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4
InChi:	InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
Synonyms:	4-PREGNEN-21-OL-3,20-DIONE
Definition date:	2005-01-11
Last modified:	2020-06-17
Identifier:	(14beta)-21-hydroxypregn-4-ene-3,20-dione

1CD

1CD
Name:	(13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25 ),18,20-HEPTAENE-23,26-DIONE
Formula:	C22 H21 N5 O3
SMILES:	O=C5Nc3cccc4OC6CN(CCN2Nc1c(cccc1C2=O)C5=Nc34)C(C)C6
InChi:	InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1
Synonyms:	5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-DIMETHANODIBENZ[B,F][1,4,8,9,12]OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7,8,11,12- TETRAHYDRO-10-METHYL-,(10R,12S)
Definition date:	2006-06-21
Last modified:	2020-06-17
Identifier:	(13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1~6,9~.1~12,15~.0~2,7~.0~21,25~]heptacosa-1(24),2,4,6,17(25),18,20-heptaene-23,27-dione (non-preferred name)

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數據於2025-12-03公開中

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