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A1IHR

A1IHR
Name:	cryptophycin-uD[Dab]
Formula:	C34 H43 Cl N4 O7
SMILES:	COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](CCN)NC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O[CH]3c4ccccc4)cc1Cl
InChi:	InChI=1S/C34H43ClN4O7/c1-20(29-30(46-29)22-9-6-5-7-10-22)26-11-8-12-28(40)38-25(18-21-13-14-27(44-4)23(35)17-21)31(41)37-19-34(2,3)33(43)39-24(15-16-36)32(42)45-26/h5-10,12-14,17,20,24-26,29-30H,11,15-16,18-19,36H2,1-4H3,(H,37,41)(H,38,40)(H,39,43)/b12-8+/t20-,24-,25+,26-,29+,30+/m0/s1
Synonyms:	(3S,10R,13E,16S)-3-(2-azanylethyl)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone
Definition date:	2024-07-09
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(3~{S},10~{R},13~{E},16~{S})-3-(2-azanylethyl)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone

A1L01

A1L01
Name:	(3~{S})-3-decanoyloxytetradecanoic acid
Formula:	C24 H46 O4
SMILES:	CCCCCCCCCCC[CH](CC(O)=O)OC(=O)CCCCCCCCC
InChi:	InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-15-17-19-22(21-23(25)26)28-24(27)20-18-16-13-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,25,26)/t22-/m0/s1
Definition date:	2024-04-22
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(3~{S})-3-decanoyloxytetradecanoic acid

A1L2V

A1L2V
Name:	(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-chloranyl-4-oxidanyl-phenyl)prop-2-en-1-one
Formula:	C15 H11 Cl O4
SMILES:	Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(Cl)c2
InChi:	InChI=1S/C15H11ClO4/c16-12-7-9(2-6-14(12)19)1-5-13(18)11-4-3-10(17)8-15(11)20/h1-8,17,19-20H/b5-1+
Definition date:	2024-07-09
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-chloranyl-4-oxidanyl-phenyl)prop-2-en-1-one

A1L2W

A1L2W
Name:	(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-en-1-one
Formula:	C15 H11 Br O4
SMILES:	Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(Br)c2
InChi:	InChI=1S/C15H11BrO4/c16-12-7-9(2-6-14(12)19)1-5-13(18)11-4-3-10(17)8-15(11)20/h1-8,17,19-20H/b5-1+
Definition date:	2024-07-09
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(~{E})-1-[2,4-bis(oxidanyl)phenyl]-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-en-1-one

KTO

KTO
Name:	(1~{S},5~{R})-9-oxidanyl-9-azabicyclo[3.3.1]nonan-3-one
Formula:	C8 H13 N O2
SMILES:	ON1[CH]2CCC[CH]1CC(=O)C2
InChi:	InChI=1S/C8H13NO2/c10-8-4-6-2-1-3-7(5-8)9(6)11/h6-7,11H,1-5H2/t6-,7+
Definition date:	2016-05-12
Last modified:	2024-10-03
Release date:	2016-09-14
Identifier:	(1~{S},5~{R})-9-oxidanyl-9-azabicyclo[3.3.1]nonan-3-one

XT9

XT9
Name:	6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol
Formula:	C19 H26 N2 O3
SMILES:	Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC
InChi:	InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1
Definition date:	2022-12-07
Last modified:	2024-10-02
Release date:	2023-12-06
Identifier:	6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol

YRV

YRV
Name:	S-[(3-methylphenyl)methyl]-L-cysteine
Formula:	C11 H15 N O2 S
SMILES:	O=C(O)C(N)CSCc1cccc(C)c1
InChi:	InChI=1S/C11H15NO2S/c1-8-3-2-4-9(5-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
Definition date:	2021-03-29
Last modified:	2024-10-02
Release date:	2024-04-24
Identifier:	S-[(3-methylphenyl)methyl]-L-cysteine

I6W

I6W
Name:	ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate
Formula:	C14 H12 N2 O4
SMILES:	O=C(OCC)c1cnc(cc1)c1ncc(C=O)cc1
InChi:	InChI=1S/C14H12N2O4/c1-2-20-14(19)10-4-6-12(16-8-10)11-5-3-9(7-15-11)13(17)18/h3-8H,2H2,1H3,(H,17,18)
Definition date:	2022-01-20
Last modified:	2024-10-02
Release date:	2022-04-20
Identifier:	ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate

I77

I77
Name:	5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide
Formula:	C12 H11 N5 O2
SMILES:	NC(=O)c1cnc(cc1)c1ccc(cn1)C(=O)NN
InChi:	InChI=1S/C12H11N5O2/c13-11(18)7-1-3-9(15-5-7)10-4-2-8(6-16-10)12(19)17-14/h1-6H,14H2,(H2,13,18)(H,17,19)
Definition date:	2022-01-20
Last modified:	2024-10-02
Release date:	2022-04-20
Identifier:	5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide

W3T

W3T
Name:	1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
Formula:	C35 H33 F3 N6 O3
SMILES:	CC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78
InChi:	InChI=1S/C35H33F3N6O3/c1-3-25-28(37)8-5-20-11-24(46)12-26(29(20)25)31-30(38)32-27(14-39-31)33(42-16-22-6-7-23(17-42)44(22)19(2)45)41-34(40-32)47-18-35-9-4-10-43(35)15-21(36)13-35/h1,5,8,11-12,14,21-23,46H,4,6-7,9-10,13,15-18H2,2H3/t21-,22-,23+,35+/m1/s1
Definition date:	2023-09-19
Last modified:	2024-10-02
Release date:	2024-09-11
Identifier:	1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

K5L

K5L
Name:	(2~{R})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid
Formula:	C6 H9 N O6
SMILES:	N[CH](COC(=O)CC(O)=O)C(O)=O
InChi:	InChI=1S/C6H9NO6/c7-3(6(11)12)2-13-5(10)1-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m1/s1
Definition date:	2017-01-25
Last modified:	2024-10-02
Release date:	2018-01-24
Identifier:	(2~{R})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid

NIO

NIO
Name:	NICOTINIC ACID
Formula:	C6 H5 N O2
SMILES:	O=C(O)c1cccnc1
InChi:	InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
Definition date:	1999-07-08
Last modified:	2024-10-02
Identifier:	pyridine-3-carboxylic acid

A1ADY

A1ADY
Name:	(2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol
Formula:	C9 H10 N2 O4
SMILES:	O=[N+]([O-])c1ccccc1CC(N)C(=O)O
InChi:	InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
Definition date:	2024-01-29
Last modified:	2024-10-02
Release date:	2024-03-13
Identifier:	2-nitro-L-phenylalanine

A1ADZ

A1ADZ
Name:	(2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol
Formula:	C10 H13 N O3
SMILES:	COc1ccccc1CC(N)C(=O)O
InChi:	InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1
Definition date:	2024-01-29
Last modified:	2024-10-02
Release date:	2024-03-13
Identifier:	2-methoxy-L-phenylalanine

A1L0C

A1L0C
Name:	[(1R)-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid
Formula:	C14 H25 B N4 O3
SMILES:	CC(C)C[CH](NC(=O)c1cn(nn1)C2CCCCC2)B(O)O
InChi:	InChI=1S/C14H25BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h9-11,13,21-22H,3-8H2,1-2H3,(H,16,20)/t13-/m0/s1
Definition date:	2024-04-09
Last modified:	2024-10-02
Release date:	2024-07-31
Identifier:	[(1~{R})-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid

A1L0D

A1L0D
Name:	[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid
Formula:	C16 H27 B N4 O3
SMILES:	OB(O)[CH](NC(=O)c1cn(nn1)C2CCCCC2)C3CCCCC3
InChi:	InChI=1S/C16H27BN4O3/c22-16(18-15(17(23)24)12-7-3-1-4-8-12)14-11-21(20-19-14)13-9-5-2-6-10-13/h11-13,15,23-24H,1-10H2,(H,18,22)/t15-/m0/s1
Definition date:	2024-04-09
Last modified:	2024-10-02
Release date:	2024-07-31
Identifier:	[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid

UPD

UPD
Name:	1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide
Formula:	C14 H19 N3 O3
SMILES:	N(c1cnc(cc1)OC)C(C2CCN(C(C)=O)CC2)=O
InChi:	InChI=1S/C14H19N3O3/c1-10(18)17-7-5-11(6-8-17)14(19)16-12-3-4-13(20-2)15-9-12/h3-4,9,11H,5-8H2,1-2H3,(H,16,19)
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-06-10
Identifier:	1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide

T4Q

T4Q
Name:	2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)benzamide
Formula:	C17 H16 N2 O S2
SMILES:	SCCCNC(=O)c1ccccc1Sc2ccccc2C#N
InChi:	InChI=1S/C17H16N2OS2/c18-12-13-6-1-3-8-15(13)22-16-9-4-2-7-14(16)17(20)19-10-5-11-21/h1-4,6-9,21H,5,10-11H2,(H,19,20)
Definition date:	2020-12-15
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	2-(2-cyanophenyl)sulfanyl-~{N}-(3-sulfanylpropyl)benzamide

SBG

SBG
Name:	O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE
Formula:	C4 H10 N O5 P
SMILES:	O=P(OCC(C(=O)O)N)(O)C
InChi:	InChI=1S/C4H10NO5P/c1-11(8,9)10-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1
Definition date:	2007-02-13
Last modified:	2024-09-27
Identifier:	O-[(S)-hydroxy(methyl)phosphoryl]-L-serine

RW1

RW1
Name:	4-phenylpyrimidine
Formula:	C10 H8 N2
SMILES:	n1ccc(nc1)c2ccccc2
InChi:	InChI=1S/C10H8N2/c1-2-4-9(5-3-1)10-6-7-11-8-12-10/h1-8H
Synonyms:	6-phenylpyrimidine
Definition date:	2007-11-30
Last modified:	2024-09-27
Identifier:	4-phenylpyrimidine

WGB

WGB
Name:	(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid
Formula:	C10 H13 N2 O4
SMILES:	CN[CH](Cc1ccc(cc1)[N-](O)=O)C(O)=O
InChi:	InChI=1S/C10H13N2O4/c1-11-9(10(13)14)6-7-2-4-8(5-3-7)12(15)16/h2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16)/q-1/t9-/m0/s1
Definition date:	2023-10-03
Last modified:	2024-09-27
Release date:	2024-03-27
Identifier:	(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)azanuidyl]phenyl]propanoic acid

H9A

H9A
Name:	propan-2-yl hydrogen (R)-ethylphosphonate
Formula:	C5 H13 O3 P
SMILES:	P(OC(C)C)(O)(=O)CC
InChi:	InChI=1S/C5H13O3P/c1-4-9(6,7)8-5(2)3/h5H,4H2,1-3H3,(H,6,7)
Definition date:	2018-06-18
Last modified:	2024-09-27
Release date:	2018-10-03
Identifier:	propan-2-yl hydrogen (R)-ethylphosphonate

PHT

PHT
Name:	PHTHALIC ACID
Formula:	C8 H6 O4
SMILES:	O=C(O)c1ccccc1C(=O)O
InChi:	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	benzene-1,2-dicarboxylic acid

TJI

TJI
Name:	ethyl 3-bromanyl-2-methyl-propanoate
Formula:	C6 H11 Br O2
SMILES:	CCOC(=O)[CH](C)CBr
InChi:	InChI=1S/C6H11BrO2/c1-3-9-6(8)5(2)4-7/h5H,3-4H2,1-2H3/t5-/m0/s1
Synonyms:	Ethyl 2-(bromomethyl)acrylate (precursor)
Definition date:	2023-01-06
Last modified:	2024-09-27
Release date:	2023-11-01
Identifier:	ethyl 3-bromanyl-2-methyl-propanoate

QPE

QPE
Name:	methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate
Formula:	C11 H12 O2
SMILES:	COC(=O)C(C)=Cc1ccccc1
InChi:	InChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8-
Definition date:	2020-07-16
Last modified:	2024-09-27
Release date:	2021-07-28
Identifier:	methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate

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