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ASX

ASX
Name:	ASP/ASN AMBIGUOUS
Formula:	C4 H6 N O2 X2
SMILES:	C(C[CH](N)C(O)=O)(=[F,Cl,Br,I])[F,Cl,Br,I]
Definition date:	1999-07-08
Last modified:	2023-11-03

KX0

KX0
Name:	Tinengotinib
Formula:	C20 H19 Cl N6 O
SMILES:	Cc1[nH]nc2Nc3cc(ncc3C(=Nc12)c4ccccc4Cl)N5CCOCC5
InChi:	InChI=1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)
Synonyms:	4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaen-13-yl]morpholine
Definition date:	2022-10-26
Last modified:	2023-11-02
Release date:	2023-10-25
Identifier:	4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaen-13-yl]morpholine

FXC

FXC
Name:	(2R)-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
Formula:	C10 H10 F3 N O2
SMILES:	N[CH](Cc1cccc(c1)C(F)(F)F)C(O)=O
InChi:	InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1
Definition date:	2020-06-30
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	(2~{R})-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid

FXF

FXF
Name:	(2R)-2-azanyl-3-(3-bromophenyl)propanoic acid
Formula:	C9 H10 Br N O2
SMILES:	N[CH](Cc1cccc(Br)c1)C(O)=O
InChi:	InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
Definition date:	2020-06-30
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	(2~{R})-2-azanyl-3-(3-bromophenyl)propanoic acid

FXL

FXL
Name:	(2R)-2-azanyl-3-(3-chlorophenyl)propanoic acid
Formula:	C9 H10 Cl N O2
SMILES:	N[CH](Cc1cccc(Cl)c1)C(O)=O
InChi:	InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
Definition date:	2020-06-30
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	(2~{R})-2-azanyl-3-(3-chlorophenyl)propanoic acid

51I

51I
Name:	2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
Formula:	C14 H16 N2 O2 S
SMILES:	CCCc1ccc(Cc2sc(N)nc2C(O)=O)cc1
InChi:	InChI=1S/C14H16N2O2S/c1-2-3-9-4-6-10(7-5-9)8-11-12(13(17)18)16-14(15)19-11/h4-7H,2-3,8H2,1H3,(H2,15,16)(H,17,18)
Definition date:	2023-01-09
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-[(4-propylphenyl)methyl]-1,3-thiazole-4-carboxylic acid

5A5

5A5
Name:	2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid
Formula:	C14 H16 N2 O2 S
SMILES:	CC(C)c1ccc(Cc2sc(N)nc2C(O)=O)cc1
InChi:	InChI=1S/C14H16N2O2S/c1-8(2)10-5-3-9(4-6-10)7-11-12(13(17)18)16-14(15)19-11/h3-6,8H,7H2,1-2H3,(H2,15,16)(H,17,18)
Definition date:	2023-01-09
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid

4YJ

4YJ
Name:	2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
Formula:	C12 H12 N2 O3 S
SMILES:	COc1ccc(Cc2sc(N)nc2C(O)=O)cc1
InChi:	InChI=1S/C12H12N2O3S/c1-17-8-4-2-7(3-5-8)6-9-10(11(15)16)14-12(13)18-9/h2-5H,6H2,1H3,(H2,13,14)(H,15,16)
Definition date:	2023-01-09
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid

KZ3

KZ3
Name:	(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-fluoranyl-indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula:	C24 H26 F N O5
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(Cc3ccc(cc3)C4CC4)c5c(F)cccc25
InChi:	InChI=1S/C24H26FNO5/c25-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)11-26(18)24-23(30)22(29)21(28)19(12-27)31-24/h1-7,11,15,19,21-24,27-30H,8-10,12H2/t19-,21-,22+,23-,24-/m1/s1
Definition date:	2022-11-01
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[3-[(4-cyclopropylphenyl)methyl]-4-fluoranyl-indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

L1N

L1N
Name:	4-[(~{E})-(7-oxidanyl-6~{H}-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-~{N}-pyridin-2-yl-benzenesulfonamide
Formula:	C21 H15 N5 O3 S2
SMILES:	Oc1[nH]c2ccc3ncsc3c2c1C=Nc4ccc(cc4)[S](=O)(=O)Nc5ccccn5
InChi:	InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,25,27H,(H,22,26)/b23-11+
Definition date:	2022-11-06
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	4-[(~{E})-(7-oxidanyl-6~{H}-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-~{N}-pyridin-2-yl-benzenesulfonamide

5YT

5YT
Name:	2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid
Formula:	C8 H10 N2 O2 S
SMILES:	Nc1sc(CCC=C)c(n1)C(O)=O
InChi:	InChI=1S/C8H10N2O2S/c1-2-3-4-5-6(7(11)12)10-8(9)13-5/h2H,1,3-4H2,(H2,9,10)(H,11,12)
Definition date:	2023-01-09
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-but-3-enyl-1,3-thiazole-4-carboxylic acid

5Z2

5Z2
Name:	2-azanyl-5-pentyl-1,3-thiazole-4-carboxylic acid
Formula:	C9 H14 N2 O2 S
SMILES:	CCCCCc1sc(N)nc1C(O)=O
InChi:	InChI=1S/C9H14N2O2S/c1-2-3-4-5-6-7(8(12)13)11-9(10)14-6/h2-5H2,1H3,(H2,10,11)(H,12,13)
Definition date:	2023-01-09
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-pentyl-1,3-thiazole-4-carboxylic acid

5ZD

5ZD
Name:	2-azanyl-5-hexyl-1,3-thiazole-4-carboxylic acid
Formula:	C10 H16 N2 O2 S
SMILES:	CCCCCCc1sc(N)nc1C(O)=O
InChi:	InChI=1S/C10H16N2O2S/c1-2-3-4-5-6-7-8(9(13)14)12-10(11)15-7/h2-6H2,1H3,(H2,11,12)(H,13,14)
Definition date:	2023-01-10
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-hexyl-1,3-thiazole-4-carboxylic acid

5ZR

5ZR
Name:	2-azanyl-5-heptyl-1,3-thiazole-4-carboxylic acid
Formula:	C11 H18 N2 O2 S
SMILES:	CCCCCCCc1sc(N)nc1C(O)=O
InChi:	InChI=1S/C11H18N2O2S/c1-2-3-4-5-6-7-8-9(10(14)15)13-11(12)16-8/h2-7H2,1H3,(H2,12,13)(H,14,15)
Definition date:	2023-01-10
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-heptyl-1,3-thiazole-4-carboxylic acid

5ZU

5ZU
Name:	2-azanyl-5-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
Formula:	C9 H8 N2 O2 S2
SMILES:	Nc1sc(Cc2sccc2)c(n1)C(O)=O
InChi:	InChI=1S/C9H8N2O2S2/c10-9-11-7(8(12)13)6(15-9)4-5-2-1-3-14-5/h1-3H,4H2,(H2,10,11)(H,12,13)
Definition date:	2023-01-10
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxylic acid

5ZX

5ZX
Name:	2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
Formula:	C12 H12 N2 O2 S
SMILES:	Nc1sc(CCc2ccccc2)c(n1)C(O)=O
InChi:	InChI=1S/C12H12N2O2S/c13-12-14-10(11(15)16)9(17-12)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,14)(H,15,16)
Definition date:	2023-01-10
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid

60J

60J
Name:	2-azanyl-5-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxylic acid
Formula:	C10 H10 N2 O2 S2
SMILES:	Nc1sc(CCc2sccc2)c(n1)C(O)=O
InChi:	InChI=1S/C10H10N2O2S2/c11-10-12-8(9(13)14)7(16-10)4-3-6-2-1-5-15-6/h1-2,5H,3-4H2,(H2,11,12)(H,13,14)
Definition date:	2023-01-10
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxylic acid

5I6

5I6
Name:	2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
Formula:	C15 H16 N2 O3 S
SMILES:	Nc1sc(Cc2ccc(OCCC=C)cc2)c(n1)C(O)=O
InChi:	InChI=1S/C15H16N2O3S/c1-2-3-8-20-11-6-4-10(5-7-11)9-12-13(14(18)19)17-15(16)21-12/h2,4-7H,1,3,8-9H2,(H2,16,17)(H,18,19)
Definition date:	2023-01-09
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid

5IY

5IY
Name:	2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
Formula:	C8 H12 N2 O2 S
SMILES:	CC(C)Cc1sc(N)nc1C(O)=O
InChi:	InChI=1S/C8H12N2O2S/c1-4(2)3-5-6(7(11)12)10-8(9)13-5/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)
Definition date:	2023-01-09
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid

K16

K16
Name:	Cephaeline
Formula:	C28 H38 N2 O4
SMILES:	CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[CH]4NCCc5cc(O)c(OC)cc45
InChi:	InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
Synonyms:	(1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
Definition date:	2023-08-10
Last modified:	2023-10-25
Release date:	2023-09-13
Identifier:	(1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

EBZ

EBZ
Name:	(3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
Formula:	C19 H27 N O3
SMILES:	CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O
InChi:	InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1
Definition date:	2023-07-18
Last modified:	2023-10-20
Release date:	2023-10-25
Identifier:	(3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one

ET4

ET4
Name:	(1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol
Formula:	C40 H54 O2
SMILES:	CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(C)C
InChi:	InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
Synonyms:	Diatoxanthin
Definition date:	2023-06-15
Last modified:	2023-10-20
Release date:	2023-10-25
Identifier:	(1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol

IRJ

IRJ
Name:	4-benzylbenzoic acid
Formula:	C14 H12 O2
SMILES:	O=C(O)c1ccc(Cc2ccccc2)cc1
InChi:	InChI=1S/C14H12O2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
Definition date:	2023-08-03
Last modified:	2023-10-20
Release date:	2023-10-25
Identifier:	4-benzylbenzoic acid

ITF

ITF
Name:	2-(1~{H}-imidazol-5-yl)ethyl carbamimidothioate
Formula:	C6 H10 N4 S
SMILES:	NC(=N)SCCc1[nH]cnc1
InChi:	InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
Definition date:	2022-07-14
Last modified:	2023-10-20
Release date:	2023-10-25
Identifier:	2-(1~{H}-imidazol-5-yl)ethyl carbamimidothioate

JLU

JLU
Name:	9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-2-azanyl-3~{H}-purin-6-one
Formula:	C21 H25 F N10 O10 P2
SMILES:	NC1=NC(=O)c2ncn([CH]3C[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4C3)n6cnc7c(N)ncnc67)c2N1
InChi:	InChI=1S/C21H25FN10O10P2/c22-12-15-11(40-20(12)32-7-27-13-16(23)25-5-26-17(13)32)4-39-43(34,35)41-10-2-9(1-8(10)3-38-44(36,37)42-15)31-6-28-14-18(31)29-21(24)30-19(14)33/h5-12,15,20H,1-4H2,(H,34,35)(H,36,37)(H2,23,25,26)(H3,24,29,30,33)/t8-,9-,10+,11-,12-,15-,20-/m1/s1
Definition date:	2022-05-05
Last modified:	2023-10-20
Release date:	2023-10-25
Identifier:	9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-2-azanyl-3~{H}-purin-6-one

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