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PMY

PMY
Name:	AGLYCON OF PEPLOMYCIN
Formula:	C48 H67 N17 O10 S2
SMILES:	O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N
InChi:	InChI=1S/C48H67N17O10S2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27/h6-8,10-11,18-21,23-26,28-29,36-39,54,57,66,68-69H,9,12-17,49H2,1-5H3,(H2,50,67)(H2,52,70)(H,53,58)(H,55,72)(H,56,73)(H,59,75)(H,63,71)(H,64,74)(H2,51,62,65)/t23-,24-,25+,26+,28-,29-,36-,37-,38-,39-/m0/s1
Synonyms:	AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]BLEOMYCINAMIDE
Definition date:	1999-07-16
Last modified:	2020-06-17
Identifier:	2'-{(5S,8S,9S,10R,13S)-15-{6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}-9-hydroxy-5-[(1R)-1-hydroxyethyl]-13-[(R)-hydroxy(1H-imidazol-4-yl)methyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-N-(3-{[(1S)-1-phenylethyl]amino}propyl)-2,4'-bi-1,3-thiazole-4-carboxamide (non-preferred name)

643

643
Name:	6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic acid
Formula:	C29 H25 Cl2 N3 O4
SMILES:	O=C(O)c2c1ccc(cc1n(c2)C)c5c(cc(OCc4c(onc4c3c(Cl)cncc3Cl)C(C)C)cc5)C
InChi:	InChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
Synonyms:	6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-carboxylic acid
Definition date:	2009-01-23
Last modified:	2020-06-17
Identifier:	6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carboxylic acid

PP3

PP3
Name:	ALANYL-PYRIDOXAL-5'-PHOSPHATE
Formula:	C11 H17 N2 O7 P
SMILES:	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C
InChi:	InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1
Synonyms:	PYRIDOXYL-ALANINE-5-PHOSPHATE
Definition date:	1999-08-12
Last modified:	2020-06-17
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-alanine

PQ2

PQ2
Name:	3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,1 2,18-tetrayl]tetrapropanoic acid
Formula:	C42 H48 N4 O16
SMILES:	N3=C4C=C5C(C(C(=Cc1nc(c(CCC(O)=O)c1CC(O)=O)Cc2c(c(c(n2)C=C3C(C4(CC(=O)O)C)CCC(O)=O)CC(O)=O)CCC(O)=O)N5)(C)CC(O)=O)CCC(O)=O
InChi:	InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16-,31-15-/t23?,24?,41-,42-/m0/s1
Synonyms:	Precorrin-2
Definition date:	2019-06-20
Last modified:	2020-06-17
Release date:	2020-03-04
Identifier:	3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid

685

685
Name:	2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide
Formula:	C20 H23 N5 O2 S
SMILES:	O=C(c1sc(nc1C)c2nc(ncc2)Nc3cc(cc(c3)C)C)NC(C)CO
InChi:	InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
Synonyms:	2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
Definition date:	2008-10-07
Last modified:	2020-06-17
Identifier:	2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide

PS2

PS2
Name:	O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3-(PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE
Formula:	C40 H76 Br2 N O10 P
SMILES:	O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC(Br)C(Br)CCCCCCCC
InChi:	InChI=1S/C40H76Br2NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-38(44)50-31-34(32-51-54(48,49)52-33-37(43)40(46)47)53-39(45)30-26-22-18-20-24-28-36(42)35(41)27-23-19-10-8-6-4-2/h34-37H,3-33,43H2,1-2H3,(H,46,47)(H,48,49)/t34-,35+,36+,37+/m1/s1
Synonyms:	DIBROMINATED PHOSPHATIDYLSERINE
Definition date:	2006-07-07
Last modified:	2020-06-17
Identifier:	O-[(S)-{[(2R)-2-{[(9S,10S)-9,10-dibromooctadecanoyl]oxy}-3-(hexadecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine

PSF

PSF
Name:	1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE
Formula:	C18 H34 N O10 P
SMILES:	O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCC)CCCCC
InChi:	InChI=1S/C18H34NO10P/c1-3-5-7-9-16(20)26-11-14(29-17(21)10-8-6-4-2)12-27-30(24,25)28-13-15(19)18(22)23/h14-15H,3-13,19H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+/m1/s1
Synonyms:	PHOSPHATIDYLSERINE
Definition date:	2000-01-12
Last modified:	2020-06-17
Identifier:	O-[(S)-{[(2R)-2,3-bis(hexanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine

PT5

PT5
Name:	[(2R)-1-octadecanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phospho ryl]oxy-propan-2-yl] (8Z)-icosa-5,8,11,14-tetraenoate
Formula:	C47 H85 O19 P3
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChi:	InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11?,19-17?,24-22-,30-28?/t39-,42-,43+,44+,45-,46-,47-/m1/s1
Synonyms:	Phosphatidylinositol 4,5-bisphosphate
Definition date:	2009-04-22
Last modified:	2020-06-17
Identifier:	[(2~{R})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (8~{Z})-icosa-5,8,11,14-tetraenoate

6BD

6BD
Name:	(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid
Formula:	C17 H15 N O3
SMILES:	O=C(O)C(C)CON=C3/c1ccccc1c2c3cccc2
InChi:	InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1
Synonyms:	(S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic acid
Definition date:	2009-04-06
Last modified:	2020-06-17
Identifier:	(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid

PVK

PVK
Name:	(S)-1-(2'-Amino-2'-carboxyethyl)-5,7-dihydrofuro[3,4-d]-pyrimidine-2,4(1H,3H)-dione
Formula:	C9 H11 N3 O5
SMILES:	N[CH](CN1C(=O)NC(=O)C2=C1COC2)C(O)=O
InChi:	InChI=1S/C9H11N3O5/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1
Synonyms:	(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic acid
Definition date:	2020-04-28
Last modified:	2020-06-17
Release date:	2020-06-03
Identifier:	(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrofuro[3,4-d]pyrimidin-1-yl]propanoic acid

PVN

PVN
Name:	PHYCOVIOLOBILIN
Formula:	C33 H40 N4 O6
SMILES:	CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H40N4O7/c1-7-20-15(2)25(36-33(20)44)12-23-16(3)21(8-10-29(39)40)26(34-23)14-27-22(9-11-30(41)42)17(4)24(35-27)13-28-31(19(6)38)18(5)32(43)37-28/h12,14,19,28,35,38H,7-11,13H2,1-6H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b25-12+,26-14-/t19?,28-/m1/s1
Synonyms:	Phycoviolobilin, bound form
Definition date:	2006-11-02
Last modified:	2020-06-17
Identifier:	3-[5-[[(2R)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[(Z)-[5-[(E)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

PXB

PXB
Name:	parecoxib
Formula:	C19 H18 N2 O4 S
SMILES:	O=C(NS(=O)(=O)c3ccc(c2c(onc2c1ccccc1)C)cc3)CC
InChi:	InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
Synonyms:	N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
Definition date:	2008-06-17
Last modified:	2020-06-17
Identifier:	N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide

PXE

PXE
Name:	2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione 1-oxime
Formula:	C10 H13 N O2
SMILES:	O=C1C=C(C(=NO)C=C1C(C)C)C
InChi:	InChI=1S/C10H13NO2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12/h4-6,13H,1-3H3/b11-9+
Synonyms:	(E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-dienone
Definition date:	2010-04-12
Last modified:	2020-06-17
Identifier:	(4E)-4-(hydroxyimino)-5-methyl-2-(propan-2-yl)cyclohexa-2,5-dien-1-one

PXN

PXN
Name:	(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol
Formula:	C17 H36 O8
SMILES:	O(CC(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C
InChi:	InChI=1S/C17H36O8/c1-13(18)5-22-9-17(10-23-6-14(2)19,11-24-7-15(3)20)12-25-8-16(4)21/h13-16,18-21H,5-12H2,1-4H3/t13-,14-,15-,16+/m1/s1
Synonyms:	PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH)
Definition date:	2010-04-21
Last modified:	2020-06-17
Identifier:	(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol

6O5

6O5
Name:	3-(furan-2-yl)propanoic acid
Formula:	C7 H8 O3
SMILES:	c1c(occ1)CCC(O)=O
InChi:	InChI=1S/C7H8O3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)
Synonyms:	MB605
Definition date:	2015-07-21
Last modified:	2020-06-17
Release date:	2015-08-12
Identifier:	3-(furan-2-yl)propanoic acid

6O7

6O7
Name:	Plicamycin, mithramycin analogue MTM SA-Phe
Formula:	C59 H81 N O24
SMILES:	C1(Cc8c(C(=O)C1OC2OC(C)C(C(C2)OC3OC(C)C(O)C(C3)OC4OC(C)C(O)C(O)(C4)C)O)c(c7c(c(C)c(OC5OC(C)C(O)C(C5)OC6CC(C(C(O6)C)O)O)cc7c8)O)O)C(OC)C(NC(C(OC)=O)Cc9ccccc9)=O
InChi:	InChI=1S/C59H81NO24/c1-24-36(80-41-20-37(49(64)26(3)76-41)81-40-19-35(61)48(63)25(2)75-40)18-32-16-31-17-33(55(73-8)57(70)60-34(58(71)74-9)15-30-13-11-10-12-14-30)54(53(68)46(31)52(67)45(32)47(24)62)84-43-22-38(50(65)28(5)78-43)82-42-21-39(51(66)27(4)77-42)83-44-23-59(7,72)56(69)29(6)79-44/h10-14,16,18,25-29,33-35,37-44,48-51,54-56,61-67,69,72H,15,17,19-23H2,1-9H3,(H,60,70)/t25-,26-,27-,28-,29-,33-,34+,35-,37-,38-,39-,40+,41+,42+,43+,44+,48-,49-,50-,51+,54+,55+,56-,59+/m1/s1
Synonyms:	methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-p yran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4 R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-y l]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-phenylpropanoate (non-preferred name)
Definition date:	2016-05-12
Last modified:	2020-06-17
Release date:	2016-09-14
Identifier:	methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-phenylpropanoate (non-preferred name)

6OX

6OX
Name:	2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl] phenyl]imidazol-4-yl]propan-2-ol
Formula:	C29 H28 Cl2 F2 N2 O4 S
SMILES:	CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl
InChi:	InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3
Synonyms:	BMS-852927
Definition date:	2016-05-17
Last modified:	2020-06-17
Release date:	2016-11-02
Identifier:	2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl]phenyl]imidazol-4-yl]propan-2-ol

Q82

Q82
Name:	{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL) -2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}
Formula:	C36 H38 N4 O4
SMILES:	N#CN=C1N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO
InChi:	InChI=1S/C36H38N4O4/c37-25-38-36-39(21-28-11-15-30(23-41)16-12-28)32(19-26-7-3-1-4-8-26)34(43)35(44)33(20-27-9-5-2-6-10-27)40(36)22-29-13-17-31(24-42)18-14-29/h1-18,32-35,41-44H,19-24H2/t32-,33-,34+,35+/m1/s1
Synonyms:	Q8261
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	{(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidene}cyanamide

BWD

BWD
Name:	2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID
Formula:	C7 H8 Br N3 O4
SMILES:	O=C(O)C(N)CN1C=C(Br)C(=O)NC1=O
InChi:	InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
Synonyms:	BROMO-WILLARDIINE
Definition date:	2002-09-19
Last modified:	2020-06-17
Identifier:	3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine

BWX

BWX
Name:	(2S)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-phenyl-propanoic acid
Formula:	C22 H27 N O3
SMILES:	CC(C)Cc1ccc(cc1)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O
InChi:	InChI=1S/C22H27NO3/c1-15(2)13-18-9-11-19(12-10-18)16(3)21(24)23-20(22(25)26)14-17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t16-,20-/m0/s1
Synonyms:	N-(S)-Ibuprofenoyl-L-Phenylalanine
Definition date:	2019-03-26
Last modified:	2020-06-17
Release date:	2020-03-18
Identifier:	(2~{S})-2-[[(2~{S})-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]-3-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

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

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

QFJ

QFJ
Name:	propionylthiocholine
Formula:	C8 H18 N O S
SMILES:	C[N+](C)(C)CCSC(CC)=O
InChi:	InChI=1S/C8H18NOS/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1
Synonyms:	N,N,N-trimethyl-2-(propanoylsulfanyl)ethan-1-aminium
Definition date:	2019-10-22
Last modified:	2020-06-17
Release date:	2020-05-13
Identifier:	N,N,N-trimethyl-2-(propanoylsulfanyl)ethan-1-aminium

C4P

C4P
Name:	N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-4-YLCARBONYL)-L-PHENYLALANINAMIDE
Formula:	C24 H29 N3 O4 S
SMILES:	O=C(NC(C(=O)NC(C=O)CSCc1ccccc1)Cc2ccccc2)N3CCOCC3
InChi:	InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1
Synonyms:	MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FORMYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE
Definition date:	2003-02-11
Last modified:	2020-06-17
Identifier:	N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-Nalpha-(morpholin-4-ylcarbonyl)-L-phenylalaninamide

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