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ZUY

ZUY
Name:	9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine
Formula:	C19 H21 N5 S
SMILES:	Cc1cc(C)cc(C)c1Sc1nc2c(N)ncnc2n1CCCC#C
InChi:	InChI=1S/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)
Definition date:	2023-04-05
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-9H-purin-6-amine

W3K

W3K
Name:	N,N-dimethyl-4-(5-methyl-1H-benzimidazol-2-yl)aniline
Formula:	C16 H17 N3
SMILES:	CN(C)c1ccc(cc1)c2[nH]c3ccc(C)cc3n2
InChi:	InChI=1S/C16H17N3/c1-11-4-9-14-15(10-11)18-16(17-14)12-5-7-13(8-6-12)19(2)3/h4-10H,1-3H3,(H,17,18)
Definition date:	2023-09-16
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	~{N},~{N}-dimethyl-4-(5-methyl-1~{H}-benzimidazol-2-yl)aniline

WAW

WAW
Name:	N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide
Formula:	C22 H19 F N6 O
SMILES:	Fc1nccnc1N1Cc2ccccc2CC1CNC(=O)c1cccc2[NH]ncc12
InChi:	InChI=1S/C22H19FN6O/c23-20-21(25-9-8-24-20)29-13-15-5-2-1-4-14(15)10-16(29)11-26-22(30)17-6-3-7-19-18(17)12-27-28-19/h1-9,12,16H,10-11,13H2,(H,26,30)(H,27,28)/t16-/m0/s1
Definition date:	2023-09-29
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	N-{[(3S)-2-(3-fluoropyrazin-2-yl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-4-carboxamide

WGN

WGN
Name:	(2S,3R)-3-dodecylsulfanyl-2-methyl-butanoic acid
Formula:	C17 H34 O2 S
SMILES:	CCCCCCCCCCCCS[CH](C)[CH](C)C(O)=O
InChi:	InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-16(3)15(2)17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/t15-,16-/m1/s1
Definition date:	2023-10-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(2~{S},3~{R})-3-dodecylsulfanyl-2-methyl-butanoic acid

WH8

WH8
Name:	(2S,3S)-3-dodecylsulfanyl-2-methyl-butanoic acid
Formula:	C17 H34 O2 S
SMILES:	CCCCCCCCCCCCS[CH](C)[CH](C)C(O)=O
InChi:	InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-16(3)15(2)17(18)19/h15-16H,4-14H2,1-3H3,(H,18,19)/t15-,16+/m1/s1
Definition date:	2023-10-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(2~{S},3~{S})-3-dodecylsulfanyl-2-methyl-butanoic acid

WHT

WHT
Name:	(2~{R})-2-azanyl-3-phosphono-propanoic acid
Formula:	C3 H8 N O5 P
SMILES:	N[CH](C[P](O)(O)=O)C(O)=O
InChi:	InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
Definition date:	2023-10-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(2~{R})-2-azanyl-3-phosphono-propanoic acid

WIW

WIW
Name:	(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-pyrimidin-2-ylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Formula:	C26 H24 N2 O7 S
SMILES:	COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Sc4ncccn4)c5cc6OCOc6cc25
InChi:	InChI=1S/C26H24N2O7S/c1-30-19-7-13(8-20(31-2)23(19)32-3)21-14-9-17-18(35-12-34-17)10-15(14)24(16-11-33-25(29)22(16)21)36-26-27-5-4-6-28-26/h4-10,16,21-22,24H,11-12H2,1-3H3/t16-,21+,22-,24+/m0/s1
Definition date:	2023-10-05
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-5-pyrimidin-2-ylsulfanyl-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

WIZ

WIZ
Name:	3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid
Formula:	C25 H23 Br N4 O5
SMILES:	C[CH](NC(=O)CC(=O)Nc1ccc(cc1)C(N)=N)c2ccc(Oc3cccc(c3)C(O)=O)c(Br)c2
InChi:	InChI=1S/C25H23BrN4O5/c1-14(29-22(31)13-23(32)30-18-8-5-15(6-9-18)24(27)28)16-7-10-21(20(26)12-16)35-19-4-2-3-17(11-19)25(33)34/h2-12,14H,13H2,1H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)/t14-/m0/s1
Definition date:	2023-10-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	3-[2-bromanyl-4-[(1~{S})-1-[[3-[(4-carbamimidoylphenyl)amino]-3-oxidanylidene-propanoyl]amino]ethyl]phenoxy]benzoic acid

A1D5Y

A1D5Y
Name:	(1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
Formula:	C19 H24 N2 O S
SMILES:	C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
InChi:	InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/t14-/m0/s1
Definition date:	2024-02-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol

A1D5Z

A1D5Z
Name:	(1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
Formula:	C19 H24 N2 O S
SMILES:	C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
InChi:	InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/t14-/m1/s1
Definition date:	2024-02-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol

A1IAU

A1IAU
Name:	2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid
Formula:	C13 H11 N O4
SMILES:	Nc1c(O)cc(cc1C(O)=O)c2cccc(O)c2
InChi:	InChI=1S/C13H11NO4/c14-12-10(13(17)18)5-8(6-11(12)16)7-2-1-3-9(15)4-7/h1-6,15-16H,14H2,(H,17,18)
Synonyms:	2-amino-3-hydroxy-5-(3-hydroxyphenyl)benzoic acid
Definition date:	2024-05-09
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid

A1IAV

A1IAV
Name:	2-azanyl-5-(4-fluorophenyl)benzoic acid
Formula:	C13 H10 F N O2
SMILES:	Nc1ccc(cc1C(O)=O)c2ccc(F)cc2
InChi:	InChI=1S/C13H10FNO2/c14-10-4-1-8(2-5-10)9-3-6-12(15)11(7-9)13(16)17/h1-7H,15H2,(H,16,17)
Synonyms:	2-amino-5-(4-fluorophenyl)benzoic acid
Definition date:	2024-05-09
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	2-azanyl-5-(4-fluorophenyl)benzoic acid

A1IAY

A1IAY
Name:	2-azanyl-5-(3-hydroxyphenyl)benzoic acid
Formula:	C13 H11 N O3
SMILES:	Nc1ccc(cc1C(O)=O)c2cccc(O)c2
InChi:	InChI=1S/C13H11NO3/c14-12-5-4-9(7-11(12)13(16)17)8-2-1-3-10(15)6-8/h1-7,15H,14H2,(H,16,17)
Synonyms:	2-amino-5-(3-hydroxyphenyl)benzoic acid
Definition date:	2024-05-09
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	2-azanyl-5-(3-hydroxyphenyl)benzoic acid

A1IF6

A1IF6
Name:	(2~{R},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxane-2-carboxylic acid
Formula:	C22 H34 N5 O15 P
SMILES:	C[CH](O)[CH](NC(C)=O)[CH]1O[C](C[CH](O)[CH]1NC(C)=O)(O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N)C(O)=O
InChi:	InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1
Definition date:	2024-06-27
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(2~{R},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxane-2-carboxylic acid

A1IGB

A1IGB
Name:	amide modified swainsonine-configured alkyl indolizidine
Formula:	C14 H27 N2 O4
SMILES:	CCCCCNC(=O)[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCC[NH+]12
InChi:	InChI=1S/C14H26N2O4/c1-2-3-4-7-15-14(20)11-13(19)12(18)10-9(17)6-5-8-16(10)11/h9-13,17-19H,2-8H2,1H3,(H,15,20)/p+1/t9-,10-,11+,12+,13-/m1/s1
Synonyms:	(1S,2R,3S,8R,8aR)-1,2,8-tris(oxidanyl)-N-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-3-carboxamide
Definition date:	2024-06-27
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(1~{S},2~{R},3~{S},8~{R},8~{a}~{R})-1,2,8-tris(oxidanyl)-~{N}-pentyl-2,3,4,5,6,7,8,8~{a}-octahydro-1~{H}-indolizin-4-ium-3-carboxamide

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

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

6CI

6CI
Name:	5-[3-(2-methoxy-5-oxidanyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-pyridine-3-carboxamide
Formula:	C22 H20 N4 O3
SMILES:	COc1ccc(O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:	InChI=1S/C22H20N4O3/c1-26(2)22(28)15-6-13(9-23-10-15)14-7-18-19(12-25-21(18)24-11-14)17-8-16(27)4-5-20(17)29-3/h4-12,27H,1-3H3,(H,24,25)
Definition date:	2023-02-06
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	5-[3-(2-methoxy-5-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide

0IL

0IL
Name:	(3R)-3-(tetradecanoyloxy)tetradecanoic acid
Formula:	C28 H54 O4
SMILES:	O=C(O)CC(OC(=O)CCCCCCCCCCCCC)CCCCCCCCCCC
InChi:	InChI=1S/C28H54O4/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(31)32-26(25-27(29)30)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m1/s1
Definition date:	2012-07-10
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(3R)-3-(tetradecanoyloxy)tetradecanoic acid

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

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

LBY

LBY
Name:	N~6~-(tert-butoxycarbonyl)-L-lysine
Formula:	C11 H22 N2 O4
SMILES:	O=C(OC(C)(C)C)NCCCCC(C(=O)O)N
InChi:	InChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1
Definition date:	2005-07-05
Last modified:	2024-10-02
Identifier:	N~6~-(tert-butoxycarbonyl)-L-lysine

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