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I4X

I4X
Name:	6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Formula:	C11 H11 N3 S
SMILES:	CC(C)c1ccc2n3cnnc3sc2c1
InChi:	InChI=1S/C11H11N3S/c1-7(2)8-3-4-9-10(5-8)15-11-13-12-6-14(9)11/h3-7H,1-2H3
Definition date:	2022-02-11
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

I5F

I5F
Name:	[1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol
Formula:	C8 H5 N3 O S
SMILES:	Oc1ccc2n3cnnc3sc2c1
InChi:	InChI=1S/C8H5N3OS/c12-5-1-2-6-7(3-5)13-8-10-9-4-11(6)8/h1-4,12H
Definition date:	2022-02-11
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	[1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol

I65

I65
Name:	benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
Formula:	C31 H49 N5 O7
SMILES:	CCC(=O)N(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1CCCCC1
InChi:	InChI=1S/C31H49N5O7/c1-6-26(38)36(18-17-25(32)37)35-28(39)24(19-22-13-9-7-10-14-22)33-29(40)27(21(2)43-31(3,4)5)34-30(41)42-20-23-15-11-8-12-16-23/h8,11-12,15-16,21-22,24,27H,6-7,9-10,13-14,17-20H2,1-5H3,(H2,32,37)(H,33,40)(H,34,41)(H,35,39)/t21-,24+,27+/m1/s1
Definition date:	2021-10-13
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)

I6M

I6M
Name:	N~1~-[(1R,2R)-2-(carbamimidamidomethyl)-5-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
Formula:	C25 H30 Cl F N6 O3
SMILES:	Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2CC1CNC(=N)N)CN1CCCC1CO
InChi:	InChI=1S/C25H30ClFN6O3/c26-20-6-4-17(10-21(20)27)31-23(35)24(36)32-22-16(11-30-25(28)29)9-15-8-14(3-5-19(15)22)12-33-7-1-2-18(33)13-34/h3-6,8,10,16,18,22,34H,1-2,7,9,11-13H2,(H,31,35)(H,32,36)(H4,28,29,30)/t16-,18-,22-/m1/s1
Definition date:	2022-01-18
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	N~1~-[(1R,2R)-2-(carbamimidamidomethyl)-5-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide

I6Q

I6Q
Name:	N~1~-[(1R,2R)-5-{[(3R)-3-aminopyrrolidin-1-yl]methyl}-2-(carbamimidamidomethyl)-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
Formula:	C24 H29 Cl F N7 O2
SMILES:	Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2CC1CNC(=N)N)CN1CCC(N)C1
InChi:	InChI=1S/C24H29ClFN7O2/c25-19-4-2-17(9-20(19)26)31-22(34)23(35)32-21-15(10-30-24(28)29)8-14-7-13(1-3-18(14)21)11-33-6-5-16(27)12-33/h1-4,7,9,15-16,21H,5-6,8,10-12,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t15-,16-,21-/m1/s1
Definition date:	2022-01-18
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	N~1~-[(1R,2R)-5-{[(3R)-3-aminopyrrolidin-1-yl]methyl}-2-(carbamimidamidomethyl)-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide

I9L

I9L
Name:	6-chloranyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Formula:	C8 H4 Cl N3 S
SMILES:	Clc1ccc2n3cnnc3sc2c1
InChi:	InChI=1S/C8H4ClN3S/c9-5-1-2-6-7(3-5)13-8-11-10-4-12(6)8/h1-4H
Definition date:	2022-03-03
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	6-chloranyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

I9R

I9R
Name:	5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Formula:	C10 H9 N3 O2 S
SMILES:	COc1ccc(OC)c2n3cnnc3sc12
InChi:	InChI=1S/C10H9N3O2S/c1-14-6-3-4-7(15-2)9-8(6)13-5-11-12-10(13)16-9/h3-5H,1-2H3
Definition date:	2022-03-03
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

IA0

IA0
Name:	[(2~{S},4~{R})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{H}-benzotriazol-5-yl)methanone
Formula:	C27 H29 F N8 O
SMILES:	C[CH]1C[CH](CCN1C(=O)c2cc3nn[nH]c3cc2F)N4Cc5cnc(Nc6cc(C)cc(C)c6)nc5C4
InChi:	InChI=1S/C27H29FN8O/c1-15-6-16(2)8-19(7-15)30-27-29-12-18-13-35(14-25(18)31-27)20-4-5-36(17(3)9-20)26(37)21-10-23-24(11-22(21)28)33-34-32-23/h6-8,10-12,17,20H,4-5,9,13-14H2,1-3H3,(H,29,30,31)(H,32,33,34)/t17-,20+/m0/s1
Definition date:	2022-03-03
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	[(2~{S},4~{R})-4-[2-[(3,5-dimethylphenyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methyl-piperidin-1-yl]-(6-fluoranyl-1~{H}-benzotriazol-5-yl)methanone

IAJ

IAJ
Name:	8-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Formula:	C9 H7 N3 O S
SMILES:	COc1cccc2sc3nncn3c12
InChi:	InChI=1S/C9H7N3OS/c1-13-6-3-2-4-7-8(6)12-5-10-11-9(12)14-7/h2-5H,1H3
Definition date:	2022-03-03
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	8-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

IAO

IAO
Name:	5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-amine
Formula:	C10 H10 N4 O2 S
SMILES:	COc1ccc(OC)c2n3c(N)nnc3sc12
InChi:	InChI=1S/C10H10N4O2S/c1-15-5-3-4-6(16-2)8-7(5)14-9(11)12-13-10(14)17-8/h3-4H,1-2H3,(H2,11,12)
Definition date:	2022-03-03
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	5,8-dimethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-amine

IAW

IAW
Name:	6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Formula:	C9 H7 N3 O S
SMILES:	COc1ccc2n3cnnc3sc2c1
InChi:	InChI=1S/C9H7N3OS/c1-13-6-2-3-7-8(4-6)14-9-11-10-5-12(7)9/h2-5H,1H3
Definition date:	2022-03-04
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

0I7

0I7
Name:	3-[2-[4-[[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]phenoxy]methyl]-1,2,3-triazol-1-yl]ethyl]-1,5-dimethyl-6-[(1S)-2-oxidanyl-6-oxidanylidene-cyclohex-2-en-1-yl]carbonyl-quinazoline-2,4-dione
Formula:	C41 H41 B F2 N7 O6
SMILES:	CN1C(=O)N(CCn2cc(COc3ccc(cc3)C4c5n(c(C)cc5C)[B](F)(F)n6c(C)cc(C)c46)nn2)C(=O)c7c(C)c(ccc17)C(=O)[CH]8C(=CCCC8=O)O
InChi:	InChI=1S/C41H41BF2N7O6/c1-22-18-24(3)50-37(22)35(38-23(2)19-25(4)51(38)42(50,43)44)27-10-12-29(13-11-27)57-21-28-20-48(46-45-28)16-17-49-40(55)34-26(5)30(14-15-31(34)47(6)41(49)56)39(54)36-32(52)8-7-9-33(36)53/h8,10-15,18-20,35-36,52H,7,9,16-17,21H2,1-6H3/t36-/m0/s1
Definition date:	2022-01-20
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	3-[2-[4-[[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]phenoxy]methyl]-1,2,3-triazol-1-yl]ethyl]-1,5-dimethyl-6-[(1~{S})-2-oxidanyl-6-oxidanylidene-cyclohex-2-en-1-yl]carbonyl-quinazoline-2,4-dione

EMI

EMI
Name:	N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylphenethyl)amino)ethyl)amino)benzamide
Formula:	C23 H25 N5 O4 S
SMILES:	Nc1ccccc1NC(=O)c2ccc(NCC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cc2
InChi:	InChI=1S/C23H25N5O4S/c24-20-3-1-2-4-21(20)28-23(30)17-7-9-18(10-8-17)27-15-22(29)26-14-13-16-5-11-19(12-6-16)33(25,31)32/h1-12,27H,13-15,24H2,(H,26,29)(H,28,30)(H2,25,31,32)
Definition date:	2022-01-11
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	~{N}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]amino]benzamide

KO0

KO0
Name:	Himbacine
Formula:	C22 H35 N O2
SMILES:	C[CH]1CCC[CH](C=C[CH]2[CH]3CCCC[CH]3C[CH]4[CH]2[CH](C)OC4=O)N1C
InChi:	InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1
Synonyms:	(3S,3aR,4S,4R,8aR,9aS)-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
Definition date:	2022-05-31
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	(3~{S},3~{a}~{R},4~{S},4~{a}~{R},8~{a}~{R},9~{a}~{S})-4-[(~{E})-2-[(2~{R},6~{S})-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3~{a},4,4~{a},5,6,7,8,8~{a},9,9~{a}-decahydro-3~{H}-benzo[f][2]benzofuran-1-one

MV0

MV0
Name:	7-acetyl-4-methoxy-1-benzofuran-3(2H)-one
Formula:	C11 H10 O4
SMILES:	CC(=O)c1ccc(OC)c2c1OCC2=O
InChi:	InChI=1S/C11H10O4/c1-6(12)7-3-4-9(14-2)10-8(13)5-15-11(7)10/h3-4H,5H2,1-2H3
Definition date:	2022-03-17
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	7-acetyl-4-methoxy-1-benzofuran-3(2H)-one

7UT

7UT
Name:	12-methoxylauric acid
Formula:	C13 H26 O3
SMILES:	COCCCCCCCCCCCC(O)=O
InChi:	InChI=1S/C13H26O3/c1-16-12-10-8-6-4-2-3-5-7-9-11-13(14)15/h2-12H2,1H3,(H,14,15)
Synonyms:	12-methoxydodecanoic acid
Definition date:	2021-09-06
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	12-methoxydodecanoic acid

EUM

EUM
Name:	~{N}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzamide
Formula:	C22 H23 N5 O4 S
SMILES:	Nc1ccccc1NC(=O)c2ccc(NCC(=O)NCc3ccc(cc3)[S](N)(=O)=O)cc2
InChi:	InChI=1S/C22H23N5O4S/c23-19-3-1-2-4-20(19)27-22(29)16-7-9-17(10-8-16)25-14-21(28)26-13-15-5-11-18(12-6-15)32(24,30)31/h1-12,25H,13-14,23H2,(H,26,28)(H,27,29)(H2,24,30,31)
Synonyms:	N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylbenzyl)amino)ethyl)amino)benzamide
Definition date:	2022-01-17
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	~{N}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzamide

EWF

EWF
Name:	2,3-dihydroindole-1-sulfonamide
Formula:	C8 H10 N2 O2 S
SMILES:	N[S](=O)(=O)N1CCc2ccccc12
InChi:	InChI=1S/C8H10N2O2S/c9-13(11,12)10-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2,(H2,9,11,12)
Synonyms:	indoline-1-sulfonamide
Definition date:	2022-01-17
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	2,3-dihydroindole-1-sulfonamide

LDL

LDL
Name:	4-[[4-[4-(imidazolidin-2-ylideneamino)phenyl]-1,2,3-triazol-1-yl]methyl]benzohydrazide
Formula:	C19 H20 N8 O
SMILES:	NNC(=O)c1ccc(Cn2cc(nn2)c3ccc(cc3)N=C4NCCN4)cc1
InChi:	InChI=1S/C19H20N8O/c20-24-18(28)15-3-1-13(2-4-15)11-27-12-17(25-26-27)14-5-7-16(8-6-14)23-19-21-9-10-22-19/h1-8,12H,9-11,20H2,(H,24,28)(H2,21,22,23)
Definition date:	2022-07-01
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	4-[[4-[4-(imidazolidin-2-ylideneamino)phenyl]-1,2,3-triazol-1-yl]methyl]benzohydrazide

TXH

TXH
Name:	~{tert}-butyl ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate
Formula:	C17 H22 N4 O4
SMILES:	CC(C)(C)OC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)NNC=O
InChi:	InChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)20-14(15(23)21-19-10-22)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,19,22)(H,20,24)(H,21,23)/t14-/m0/s1
Definition date:	2023-01-13
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	~{tert}-butyl ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate

CI0

CI0
Name:	1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one
Formula:	C21 H31 N5 O2
SMILES:	CC(C(=O)N1CC(C)NC(C)C1)N1CCC(CC1)N1c2ccccc2NC1=O
InChi:	InChI=1S/C21H31N5O2/c1-14-12-25(13-15(2)22-14)20(27)16(3)24-10-8-17(9-11-24)26-19-7-5-4-6-18(19)23-21(26)28/h4-7,14-17,22H,8-13H2,1-3H3,(H,23,28)/t14-,15-,16+/m1/s1
Definition date:	2021-11-22
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one

HYJ

HYJ
Name:	9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-2-oxidanyl-1~{H}-purin-6-one
Formula:	C10 H13 N4 O9 P
SMILES:	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)O
InChi:	InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
Definition date:	2022-02-07
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanyl-6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

08O

08O
Name:	(Z)-docos-13-enoic acid
Formula:	C22 H42 O2
SMILES:	CCCCCCCCC=CCCCCCCCCCCCC(O)=O
InChi:	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
Definition date:	2022-01-19
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	(~{Z})-docos-13-enoic acid

DQ4

DQ4
Name:	5-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
Formula:	C13 H11 N3 O4
SMILES:	O=C1NC(=O)CCC1N1C(=O)c2ccc(N)cc2C1=O
InChi:	InChI=1S/C13H11N3O4/c14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18/h1-2,5,9H,3-4,14H2,(H,15,17,18)/t9-/m1/s1
Definition date:	2021-11-30
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	5-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione

DUI

DUI
Name:	4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione
Formula:	C13 H11 N3 O4
SMILES:	O=C1NC(=O)CCC1N1C(=O)c2cccc(N)c2C1=O
InChi:	InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m1/s1
Definition date:	2021-11-30
Last modified:	2023-01-20
Release date:	2023-01-25
Identifier:	4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]-1H-isoindole-1,3(2H)-dione

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222926

數據於2024-07-24公開中

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