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YHL

YHL
Name:	tetrabenazine
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-/m1/s1
Synonyms:	(3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
Definition date:	2023-06-17
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	(3R,5R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one

YHR

YHR
Name:	reserpine
Formula:	C33 H40 N2 O9
SMILES:	COc1cc(cc(OC)c1OC)C(=O)OC1CC2CN3CCc4c5ccc(OC)cc5[NH]c4C3CC2C(C1OC)C(=O)OC
InChi:	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
Synonyms:	methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate
Definition date:	2023-06-17
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	methyl (4R)-11,17beta-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate

YI9

YI9
Name:	6-(octylamino)pyrimidine-2,4(3H,5H)-dione
Formula:	C12 H21 N3 O2
SMILES:	O=C1N=C(NCCCCCCCC)CC(=O)N1
InChi:	InChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-10-9-11(16)15-12(17)14-10/h2-9H2,1H3,(H2,13,14,15,16,17)
Definition date:	2023-02-03
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	6-(octylamino)pyrimidine-2,4(3H,5H)-dione

Y6H

Y6H
Name:	4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid
Formula:	C25 H33 N O5
SMILES:	CC1(C)COC(OC1)(c1ccc(CNc2ccc(cc2OC)C(=O)O)cc1)C(C)(C)C
InChi:	InChI=1S/C25H33NO5/c1-23(2,3)25(30-15-24(4,5)16-31-25)19-10-7-17(8-11-19)14-26-20-12-9-18(22(27)28)13-21(20)29-6/h7-13,26H,14-16H2,1-6H3,(H,27,28)
Definition date:	2023-01-06
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid

Y9E

Y9E
Name:	2-oxo-4-phenylbutanoic acid
Formula:	C10 H10 O3
SMILES:	O=C(O)C(=O)CCc1ccccc1
InChi:	InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
Definition date:	2023-01-17
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	2-oxo-4-phenylbutanoic acid

YBK

YBK
Name:	8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
Formula:	C28 H25 F5 N4 O4
SMILES:	CC(C)(O)c1cc(nc(c2ccc(F)cc2)c1F)C(O)(CNC(=O)c1cc2cc(C)nnc2c(c1)OC)C(F)(F)F
InChi:	InChI=1S/C28H25F5N4O4/c1-14-9-16-10-17(11-20(41-4)23(16)37-36-14)25(38)34-13-27(40,28(31,32)33)21-12-19(26(2,3)39)22(30)24(35-21)15-5-7-18(29)8-6-15/h5-12,39-40H,13H2,1-4H3,(H,34,38)/t27-/m0/s1
Definition date:	2023-01-23
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide

ZWW

ZWW
Name:	3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid
Formula:	C50 H57 N5 O20
SMILES:	Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(Cc5[nH]cc(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O
InChi:	InChI=1S/C50H57N5O20/c1-22-28(12-46(66)67)24(3-8-42(58)59)34(52-22)18-38-31(15-49(72)73)26(5-10-44(62)63)36(54-38)20-40-32(16-50(74)75)27(6-11-45(64)65)37(55-40)19-39-30(14-48(70)71)25(4-9-43(60)61)35(53-39)17-33-29(13-47(68)69)23(21-51-33)2-7-41(56)57/h21,51-55H,2-20H2,1H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)
Definition date:	2023-07-06
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid

YT9

YT9
Name:	3-azanyl-3-(hydroxymethyl)-1,5,7,11-tetraoxa-6$l^{4}-boraspiro[5.5]undecan-9-ol
Formula:	C7 H15 B N O6
SMILES:	OCC1(N)CO[B-]2(OCC(O)CO2)OC1
InChi:	InChI=1S/C7H15BNO6/c9-7(3-10)4-14-8(15-5-7)12-1-6(11)2-13-8/h6,10-11H,1-5,9H2/q-1/t6-,7-,8-/m0/s1
Definition date:	2023-06-20
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	[(2S)-2-amino-2-[(hydroxy-kappaO)methyl]propane-1,3-diolato(2-)-kappaO~1~][(2S)-propane-1,2,3-triolato(2-)-kappa~2~O~1~,O~3~]borate(1-)

ZXH

ZXH
Name:	N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide
Formula:	C23 H28 Cl N3 O3
SMILES:	OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3)ncc2cc1Cl
InChi:	InChI=1S/C23H28ClN3O3/c1-23(13-30-12-20(23)28)27-6-4-14(5-7-27)18-8-16-10-21(26-22(29)15-2-3-15)25-11-17(16)9-19(18)24/h8-11,14-15,20,28H,2-7,12-13H2,1H3,(H,25,26,29)/t20-,23+/m0/s1
Definition date:	2023-04-17
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide

ZXP

ZXP
Name:	(1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide
Formula:	C26 H33 Cl N4 O4
SMILES:	OC1COCC1(C)N1CCN(CC1)c1cc2cc(NC(=O)C3CC43CCOCC4)ncc2cc1Cl
InChi:	InChI=1S/C26H33ClN4O4/c1-25(16-35-15-22(25)32)31-6-4-30(5-7-31)21-11-17-12-23(28-14-18(17)10-20(21)27)29-24(33)19-13-26(19)2-8-34-9-3-26/h10-12,14,19,22,32H,2-9,13,15-16H2,1H3,(H,28,29,33)/t19-,22+,25-/m1/s1
Definition date:	2023-04-17
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	(1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide

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

FX9

FX9
Name:	(2S)-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-/m0/s1
Definition date:	2020-06-30
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	(2~{S})-2-azanyl-3-[3-(trifluoromethyl)phenyl]propanoic acid

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

QDL

QDL
Name:	Antheraxanthin
Formula:	C40 H56 O3
SMILES:	CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3(C)C)C(C)(C)C[CH](O)C1
InChi:	InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
Synonyms:	(1~{R},3~{S},6~{S})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
Definition date:	2022-10-25
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	(1~{R},3~{S},6~{S})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol

QI0

QI0
Name:	Basmisanil
Formula:	C21 H20 F N3 O5 S
SMILES:	Cc1onc(c1COc2ccc(cn2)C(=O)N3CC[S](=O)(=O)CC3)c4ccc(F)cc4
InChi:	InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
Synonyms:	[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
Definition date:	2022-10-29
Last modified:	2023-10-27
Release date:	2023-11-01
Identifier:	[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone

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