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OPE

OPE
Name:	PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER
Formula:	C2 H8 N O4 P
SMILES:	O=P(O)(O)OCCN
InChi:	InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
Synonyms:	COLAMINE PHOSPHORIC ACID
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-aminoethyl dihydrogen phosphate

WFD

WFD
Name:	1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
Formula:	C27 H34 N8 O
SMILES:	CN1CCN(CC1)c2nc(nc(c2)Nc3cc(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O
InChi:	InChI=1S/C27H34N8O/c1-4-26(36)35-11-9-21(10-12-35)20-5-7-22(8-6-20)27-29-23(28-24-17-19(2)31-32-24)18-25(30-27)34-15-13-33(3)14-16-34/h4-8,17-18,21H,1,9-16H2,2-3H3,(H2,28,29,30,31,32)
Definition date:	2020-10-26
Last modified:	2024-09-27
Release date:	2021-02-10
Identifier:	1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one

PHV

PHV
Name:	N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide
Formula:	C33 H40 N3 O8 P
SMILES:	O=C(NC(CCCOC)P(=O)(O)O)C4N(C(=O)C(NC(=O)OCc1ccccc1)C(c2ccccc2)c3ccccc3)CCC4
InChi:	InChI=1S/C33H40N3O8P/c1-43-22-12-20-28(45(40,41)42)34-31(37)27-19-11-21-36(27)32(38)30(35-33(39)44-23-24-13-5-2-6-14-24)29(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-10,13-18,27-30H,11-12,19-23H2,1H3,(H,34,37)(H,35,39)(H2,40,41,42)/t27-,28-,30+/m0/s1
Definition date:	2011-03-21
Last modified:	2024-09-27
Identifier:	N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide

TKV

TKV
Name:	N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
Formula:	C24 H36 Cl N3 O5 S
SMILES:	CC(COC(=O)NC(C(NC(C(S)O)CC1C(=O)NCC1)=O)CC(C)C)(c2cc(Cl)ccc2)C
InChi:	InChI=1S/C24H36ClN3O5S/c1-14(2)10-18(21(30)27-19(22(31)34)11-15-8-9-26-20(15)29)28-23(32)33-13-24(3,4)16-6-5-7-17(25)12-16/h5-7,12,14-15,18-19,22,31,34H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)/t15-,18-,19-,22+/m0/s1
Definition date:	2020-03-24
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide

SRO

SRO
Name:	SEROTONIN
Formula:	C10 H12 N2 O
SMILES:	Oc1cc2c(cc1)ncc2CCN
InChi:	InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
Synonyms:	3-(2-AMINOETHYL)-1H-INDOL-5-OL
Definition date:	2007-07-11
Last modified:	2024-09-27
Identifier:	3-(2-aminoethyl)-1H-indol-5-ol

QC4

QC4
Name:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C15 H14 F3 N3 O5
SMILES:	NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=Cc2cc(F)c(c(c2F)F)O
InChi:	InChI=1S/C15H14F3N3O5/c1-5(22)12(19)14-20-8(15(26)21(14)4-9(23)24)3-6-2-7(16)13(25)11(18)10(6)17/h2-3,5,12,22,25H,4,19H2,1H3,(H,23,24)/b8-3-/t5-,12+/m1/s1
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Definition date:	2019-10-11
Last modified:	2024-09-27
Release date:	2020-10-14
Identifier:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid

LTJ

LTJ
Name:	4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
Formula:	C20 H25 F N4 O2
SMILES:	C3(CCCN(c1c2c(c(cc1F)C(=O)N)nc(C)c2C)C3)NC(C=[C@H]C)=O
InChi:	InChI=1S/C20H25FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h4,6,9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/b6-4+/t13-/m0/s1
Definition date:	2019-03-13
Last modified:	2024-09-27
Release date:	2019-04-03
Identifier:	4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide

SRQ

SRQ
Name:	2,2-bis(fluoranyl)ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
Formula:	C14 H15 F2 N O3
SMILES:	FC(F)COC(=O)CCC(=O)N1CCc2ccccc12
InChi:	InChI=1S/C14H15F2NO3/c15-12(16)9-20-14(19)6-5-13(18)17-8-7-10-3-1-2-4-11(10)17/h1-4,12H,5-9H2
Definition date:	2020-11-30
Last modified:	2024-09-27
Release date:	2021-08-04
Identifier:	2,2-bis(fluoranyl)ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate

5R0

5R0
Name:	4-~{tert}-butylbenzoic acid
Formula:	C11 H14 O2
SMILES:	CC(C)(C)c1ccc(cc1)C(O)=O
InChi:	InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
Definition date:	2015-11-12
Last modified:	2024-09-27
Release date:	2015-12-16
Identifier:	4-tert-butylbenzoic acid

TKX

TKX
Name:	5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
Formula:	C13 H8 Br Cl N2 O4
SMILES:	O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(c1)[N+]([O-])=O
InChi:	InChI=1S/C13H8BrClN2O4/c14-9-4-13(11(6-18)16-5-9)21-7-8-1-2-10(15)12(3-8)17(19)20/h1-6H,7H2
Definition date:	2022-07-27
Last modified:	2024-09-27
Release date:	2023-06-28
Identifier:	5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde

QC7

QC7
Name:	(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
Formula:	C25 H44 O3
SMILES:	CC(C(C)CCC(C)=O)C3(C(C)C2C(CC1CC(CCC1(C)C2CC3)O)O)C
InChi:	InChI=1S/C25H44O3/c1-15(7-8-16(2)26)17(3)24(5)12-10-21-23(18(24)4)22(28)14-19-13-20(27)9-11-25(19,21)6/h15,17-23,27-28H,7-14H2,1-6H3/t15-,17-,18+,19+,20-,21+,22-,23+,24-,25+/m1/s1
Definition date:	2019-10-11
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one

LTN

LTN
Name:	L-TRYPTOPHANAMIDE
Formula:	C11 H13 N3 O
SMILES:	O=C(N)C(N)Cc2c1ccccc1nc2
InChi:	InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1
Definition date:	2002-08-08
Last modified:	2024-09-27
Identifier:	L-tryptophanamide

PI
Name:	HYDROGENPHOSPHATE ION
Formula:	H O4 P
SMILES:	[O-]P([O-])(=O)O
InChi:	InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	hydrogen phosphate

QC9

QC9
Name:	(2~{R},3~{S},4~{S})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid
Formula:	C6 H14 O7 S
SMILES:	OCC[CH](O)[CH](O)[CH](O)C[S](O)(=O)=O
InChi:	InChI=1S/C6H14O7S/c7-2-1-4(8)6(10)5(9)3-14(11,12)13/h4-10H,1-3H2,(H,11,12,13)/t4-,5-,6-/m0/s1
Definition date:	2022-10-25
Last modified:	2024-09-27
Release date:	2023-01-18
Identifier:	(2~{R},3~{S},4~{S})-2,3,4,6-tetrakis(oxidanyl)hexane-1-sulfonic acid

OPL

OPL
Name:	(2R,3R)-2,4,4-trihydroxy-3-methylbutanal
Formula:	C5 H10 O4
SMILES:	O=CC(O)C(C)C(O)O
InChi:	InChI=1S/C5H10O4/c1-3(5(8)9)4(7)2-6/h2-5,7-9H,1H3/t3-,4+/m1/s1
Definition date:	2012-12-21
Last modified:	2024-09-27
Release date:	2013-01-18
Identifier:	(2R,3R)-2,4,4-trihydroxy-3-methylbutanal

SRU

SRU
Name:	1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
Formula:	C19 H20 N2 O3
SMILES:	O=C(C)N1N=C(CC1c1ccc(OC)c(OC)c1)c1ccccc1
InChi:	InChI=1S/C19H20N2O3/c1-13(22)21-17(12-16(20-21)14-7-5-4-6-8-14)15-9-10-18(23-2)19(11-15)24-3/h4-11,17H,12H2,1-3H3/t17-/m0/s1
Definition date:	2022-07-08
Last modified:	2024-09-27
Release date:	2023-05-17
Identifier:	1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

MN1

MN1
Name:	4-CARBOXYPIPERIDINE
Formula:	C6 H11 N O2
SMILES:	O=C(O)C1CCNCC1
InChi:	InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	piperidine-4-carboxylic acid

QCA

QCA
Name:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C15 H16 N4 O7
SMILES:	NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=Cc2cc(N(=O)=O)c(cc2)O
InChi:	InChI=1S/C15H16N4O7/c1-7(20)13(16)14-17-9(15(24)18(14)6-12(22)23)4-8-2-3-11(21)10(5-8)19(25)26/h2-5,7,13,20-21H,6,16H2,1H3,(H,22,23)/b9-4-/t7-,13+/m1/s1
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Definition date:	2019-10-11
Last modified:	2024-09-27
Release date:	2020-10-14
Identifier:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

N2P

N2P
Name:	PENTANE-1,5-DIAMINE
Formula:	C5 H14 N2
SMILES:	NCCCCCN
InChi:	InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
Definition date:	2002-05-23
Last modified:	2024-09-27
Identifier:	pentane-1,5-diamine

K7I

K7I
Name:	L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide
Formula:	C16 H25 N3 O3
SMILES:	O=C(NC(C(=O)NC(Cc1ccccc1)C(O)C)C)C(N)C
InChi:	InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1
Synonyms:	ALA-ALA-PHE-CHLOROMETHYL KETONE
Definition date:	2007-11-12
Last modified:	2024-09-27
Identifier:	L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide

N2Q

N2Q
Name:	(5P)-5-(5-methylfuran-2-yl)-1H-pyrazole
Formula:	C8 H8 N2 O
SMILES:	Cc1ccc(o1)c1[NH]ncc1
InChi:	InChI=1S/C8H8N2O/c1-6-2-3-8(11-6)7-4-5-9-10-7/h2-5H,1H3,(H,9,10)
Definition date:	2022-03-23
Last modified:	2024-09-27
Release date:	2022-03-30
Identifier:	(5P)-5-(5-methylfuran-2-yl)-1H-pyrazole

MN2

MN2
Name:	1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE
Formula:	C11 H17 N2 O2
SMILES:	O=C(O)CCNCc1ccc(cc1)C[NH3+]
InChi:	InChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium

K7J

K7J
Name:	N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
Formula:	C25 H35 Cl N4 O7
SMILES:	O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2
InChi:	InChI=1S/C25H35ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,31H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/t15-,16-,18-,19-,20+/m0/s1
Synonyms:	SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE
Definition date:	2007-11-12
Last modified:	2024-09-27
Identifier:	N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide

WTV

WTV
Name:	N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
Formula:	C34 H44 F N3 O7
SMILES:	Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)CC1CCOC1=O
InChi:	InChI=1S/C34H44FN3O7/c1-22(2)17-29(31(39)36-27(20-28-9-6-15-43-28)19-25-14-16-44-33(25)41)37-32(40)30(18-23-10-12-26(35)13-11-23)38-34(42)45-21-24-7-4-3-5-8-24/h3-5,7-8,10-13,22,25,27-30H,6,9,14-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/t25-,27+,28+,29-,30-/m0/s1
Definition date:	2023-10-12
Last modified:	2024-09-27
Release date:	2024-02-14
Identifier:	N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide

5R7

5R7
Name:	(2~{S},3~{R})-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(sulfamoylamino)meth yl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
Formula:	C15 H26 N4 O6 S2
SMILES:	CC(O)C(C=O)C2N=C(C(O)=O)C(SC1CNC(CNS(N)(=O)=O)C1)C2C
InChi:	InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,14,17-18,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-,14-/m1/s1
Synonyms:	Doripenem(open form, pyrroline tautomer form 3, SP3 connection to Thio as R isomer)
Definition date:	2015-11-16
Last modified:	2024-09-27
Release date:	2015-11-25
Identifier:	(2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid

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