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IYC

IYC
Name:	Elzovantinib
Formula:	C20 H20 F N7 O2
SMILES:	CCN1Cc2c(O[CH](C)CNC(=O)c3c(N)nn4ccc1nc34)ccc(F)c2C#N
InChi:	InChI=1S/C20H20FN7O2/c1-3-27-10-13-12(8-22)14(21)4-5-15(13)30-11(2)9-24-20(29)17-18(23)26-28-7-6-16(27)25-19(17)28/h4-7,11H,3,9-10H2,1-2H3,(H2,23,26)(H,24,29)/t11-/m0/s1
Synonyms:	(11S)-16-amino-2-ethyl-6-fluoro-11-methyl-14-oxo-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-5-carbonitrile
Definition date:	2023-08-04
Last modified:	2024-07-26
Release date:	2024-07-31

WR8

WR8
Name:	N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine
Formula:	C17 H21 N7 S
SMILES:	CNc1nc2sc3c(nnnc3c2c2CCCCc12)N1CCNCC1
InChi:	InChI=1S/C17H21N7S/c1-18-15-11-5-3-2-4-10(11)12-13-14(25-17(12)20-15)16(22-23-21-13)24-8-6-19-7-9-24/h19H,2-9H2,1H3,(H,18,20)
Definition date:	2023-10-10
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	N-methyl-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-amine

VVH

VVH
Name:	5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
Formula:	C32 H29 F2 N3 O5
SMILES:	OCCNCc1ccc(OCc2cccc(c3ccc4OCCOc4c3)c2C(F)F)cc1OCc5cncc(c5)C#N
InChi:	InChI=1S/C32H29F2N3O5/c33-32(34)31-25(2-1-3-27(31)23-5-7-28-30(13-23)40-11-10-39-28)20-41-26-6-4-24(18-36-8-9-38)29(14-26)42-19-22-12-21(15-35)16-37-17-22/h1-7,12-14,16-17,32,36,38H,8-11,18-20H2
Definition date:	2023-04-05
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

WE3

WE3
Name:	~{N}-[(2~{R},3~{S})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide
Formula:	C17 H14 N2 O7
SMILES:	Oc1cccc(c1O)C(=O)N[CH]2[CH](Cc3ccc(cc3)[N+]([O-])=O)OC2=O
InChi:	InChI=1S/C17H14N2O7/c20-12-3-1-2-11(15(12)21)16(22)18-14-13(26-17(14)23)8-9-4-6-10(7-5-9)19(24)25/h1-7,13-14,20-21H,8H2,(H,18,22)/t13-,14+/m1/s1
Synonyms:	Obafluorin
Definition date:	2023-09-30
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	~{N}-[(2~{R},3~{S})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide

VIW

VIW
Name:	3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid
Formula:	C18 H15 N3 O2
SMILES:	Nc1cccc(c2cn(CCC(O)=O)c3ccccc23)c1C#N
InChi:	InChI=1S/C18H15N3O2/c19-10-14-12(5-3-6-16(14)20)15-11-21(9-8-18(22)23)17-7-2-1-4-13(15)17/h1-7,11H,8-9,20H2,(H,22,23)
Definition date:	2023-09-13
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid

UB9

UB9
Name:	2,6-dimethoxy-4-methylphenol
Formula:	C9 H12 O3
SMILES:	COc1cc(C)cc(OC)c1O
InChi:	InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3
Definition date:	2023-09-01
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	2,6-dimethoxy-4-methylphenol

YF5

YF5
Name:	Agmatinamic acid
Formula:	C10 H22 N4 O5
SMILES:	N[CH](CCCNC(N)=N)[CH](O)C[CH](O)[CH](O)C(O)=O
InChi:	InChI=1S/C10H22N4O5/c11-5(2-1-3-14-10(12)13)6(15)4-7(16)8(17)9(18)19/h5-8,15-17H,1-4,11H2,(H,18,19)(H4,12,13,14)/t5-,6+,7+,8-/m1/s1
Synonyms:	(2R,3S,5S,6R)-6-azanyl-9-carbamimidamido-2,3,5-tris(oxidanyl)nonanoic acid
Definition date:	2023-12-04
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	(2~{R},3~{S},5~{S},6~{R})-6-azanyl-9-carbamimidamido-2,3,5-tris(oxidanyl)nonanoic acid

YFQ

YFQ
Name:	beta-N-methylamino-L-alanine
Formula:	C4 H10 N2 O2
SMILES:	CNC[CH](N)C(O)=O
InChi:	InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1
Synonyms:	(2S)-2-azanyl-3-(methylamino)propanoic acid
Definition date:	2023-12-04
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	(2~{S})-2-azanyl-3-(methylamino)propanoic acid

YFZ

YFZ
Name:	(-)-Galantinic acid
Formula:	C7 H15 N O5
SMILES:	N[CH](CO)[CH](O)C[CH](O)CC(O)=O
InChi:	InChI=1S/C7H15NO5/c8-5(3-9)6(11)1-4(10)2-7(12)13/h4-6,9-11H,1-3,8H2,(H,12,13)/t4-,5-,6-/m0/s1
Synonyms:	(3S,5S,6S)-6-azanyl-3,5,7-tris(oxidanyl)heptanoic acid
Definition date:	2023-12-04
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	(3~{S},5~{S},6~{S})-6-azanyl-3,5,7-tris(oxidanyl)heptanoic acid

YVZ

YVZ
Name:	(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C24 H37 F3 N4 O4
SMILES:	CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CC)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C24H37F3N4O4/c1-7-13(10-12-8-9-28-18(12)32)29-19(33)16-15-14(23(15,5)6)11-31(16)20(34)17(22(2,3)4)30-21(35)24(25,26)27/h12-17H,7-11H2,1-6H3,(H,28,32)(H,29,33)(H,30,35)/t12-,13+,14-,15-,16-,17+/m0/s1
Definition date:	2023-02-24
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide

X3L

X3L
Name:	(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
Formula:	C22 H27 N7 O
SMILES:	CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4C)cc12
InChi:	InChI=1S/C22H27N7O/c1-12(2)29-15(5)21(30)28(6)18-8-7-16(11-19(18)29)24-22-23-10-9-17(25-22)20-13(3)26-27-14(20)4/h7-12,15H,1-6H3,(H,26,27)(H,23,24,25)/t15-/m1/s1
Definition date:	2023-10-20
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one

WOF

WOF
Name:	8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
Formula:	C23 H29 N7 O6 S
SMILES:	O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)c1nnnc2c1sc1nc(NC)c3CCCCc3c12
InChi:	InChI=1S/C23H29N7O6S/c1-24-19-11-5-3-2-4-10(11)12-13-18(37-21(12)25-19)20(27-28-26-13)29-6-8-30(9-7-29)22-16(33)14(31)15(32)17(36-22)23(34)35/h14-17,22,31-33H,2-9H2,1H3,(H,24,25)(H,34,35)/t14-,15-,16+,17-,22+/m0/s1
Definition date:	2023-10-09
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline

VCC

VCC
Name:	1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Formula:	C11 H8 F3 N3 O2
SMILES:	Nc1ccccc1n2ncc(C(O)=O)c2C(F)(F)F
InChi:	InChI=1S/C11H8F3N3O2/c12-11(13,14)9-6(10(18)19)5-16-17(9)8-4-2-1-3-7(8)15/h1-5H,15H2,(H,18,19)
Definition date:	2023-09-11
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

56I

56I
Name:	[(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid
Formula:	C7 H15 N O7 S
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1N[S](O)(=O)=O
InChi:	InChI=1S/C7H15NO7S/c9-2-3-4(8-16(13,14)15)1-5(10)7(12)6(3)11/h3-12H,1-2H2,(H,13,14,15)/t3-,4+,5-,6+,7+/m0/s1
Definition date:	2021-07-07
Last modified:	2024-07-19
Release date:	2022-07-13
Identifier:	[(1~{R},2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid

A3O

A3O
Name:	methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
Formula:	C34 H34 N6 O5
SMILES:	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:	InChI=1S/C34H34N6O5/c1-21-16-25(9-10-27(21)39-33-36-15-12-28(40-33)24-8-5-14-35-20-24)38-30(42)23-7-4-6-22(17-23)19-37-31(43)26-18-34(2,32(44)45-3)13-11-29(26)41/h4-10,12,14-17,20,26H,11,13,18-19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40)/t26-,34-/m1/s1
Definition date:	2023-07-17
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	methyl (1~{R},3~{R})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate

CIF

CIF
Name:	methyl (1R,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
Formula:	C33 H32 N6 O5
SMILES:	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:	InChI=1S/C33H32N6O5/c1-20-16-24(9-10-26(20)38-32-35-15-12-27(39-32)22-7-5-14-34-19-22)36-29(41)21-6-4-8-23(17-21)37-30(42)25-18-33(2,31(43)44-3)13-11-28(25)40/h4-10,12,14-17,19,25H,11,13,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/t25-,33+/m0/s1
Definition date:	2023-07-17
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	methyl (1~{R},3~{S})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate

DVI

DVI
Name:	methyl (1S,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
Formula:	C33 H32 N6 O5
SMILES:	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:	InChI=1S/C33H32N6O5/c1-20-16-24(9-10-26(20)38-32-35-15-12-27(39-32)22-7-5-14-34-19-22)36-29(41)21-6-4-8-23(17-21)37-30(42)25-18-33(2,31(43)44-3)13-11-28(25)40/h4-10,12,14-17,19,25H,11,13,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/t25-,33-/m0/s1
Definition date:	2023-07-18
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	methyl (1~{S},3~{S})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate

E2A

E2A
Name:	~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
Formula:
SMILES:	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OCc2ccccc2
InChi:	InChI=1S/C17H20O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m1/s1
Definition date:	2023-07-18
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate

EAI

EAI
Name:	~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
Formula:	C17 H20 O5
SMILES:	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OCc2ccccc2
InChi:	InChI=1S/C17H20O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m0/s1
Definition date:	2023-07-18
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate

EI0

EI0
Name:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
Formula:	C20 H26 O5
SMILES:	CC(C)(C)OC(=O)C1CC(Cc2ccccc2)(CCC1=O)C(=O)OC
InChi:	InChI=1S/C20H26O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,20-/m1/s1
Definition date:	2023-07-18
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate

EIF

EIF
Name:	[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C11 H15 F N5 O7 P
SMILES:	C[C]1(F)[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
InChi:	InChI=1S/C11H15FN5O7P/c1-11(12)6(18)4(2-23-25(20,21)22)24-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1
Definition date:	2023-07-18
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

D2I

D2I
Name:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
Formula:	C20 H26 O5
SMILES:	COC(=O)[C]1(CCC(=O)[CH](C1)C(=O)OC(C)(C)C)Cc2ccccc2
InChi:	InChI=1S/C20H26O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,20+/m1/s1
Definition date:	2023-07-17
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate

D5R

D5R
Name:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
Formula:	C14 H22 O5
SMILES:	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OC(C)(C)C
InChi:	InChI=1S/C14H22O5/c1-13(2,3)19-11(16)9-8-14(4,12(17)18-5)7-6-10(9)15/h9H,6-8H2,1-5H3/t9-,14+/m1/s1
Definition date:	2023-07-17
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate

D7O

D7O
Name:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
Formula:	C16 H22 O5
SMILES:	COC(=O)[C]12C[CH](C(=C)C1)C(=O)[CH](C2)C(=O)OC(C)(C)C
InChi:	InChI=1S/C16H22O5/c1-9-6-16(14(19)20-5)7-10(9)12(17)11(8-16)13(18)21-15(2,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11+,16+/m1/s1
Definition date:	2023-07-17
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate

DC6

DC6
Name:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
Formula:	C14 H22 O5
SMILES:	COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OC(C)(C)C
InChi:	InChI=1S/C14H22O5/c1-13(2,3)19-11(16)9-8-14(4,12(17)18-5)7-6-10(9)15/h9H,6-8H2,1-5H3/t9-,14+/m0/s1
Definition date:	2023-07-17
Last modified:	2024-07-19
Release date:	2024-07-24
Identifier:	~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate

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