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A1A3Z

A1A3Z
Name:	N,N-diethyl-2-methylbenzamide
Formula:	C12 H17 N O
SMILES:	Cc1ccccc1C(=O)N(CC)CC
InChi:	InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3
Definition date:	2024-08-29
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	N,N-diethyl-2-methylbenzamide

A1A4A

A1A4A
Name:	(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
Formula:	C9 H13 N3 O2 S
SMILES:	O=C(Nc1nnc(CC)s1)C1CCCO1
InChi:	InChI=1S/C9H13N3O2S/c1-2-7-11-12-9(15-7)10-8(13)6-4-3-5-14-6/h6H,2-5H2,1H3,(H,10,12,13)
Definition date:	2024-08-29
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide

A1A4B

A1A4B
Name:	[(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone
Formula:	C11 H16 N2 O S
SMILES:	O=C(N1CCCCC1C)c1scnc1C
InChi:	InChI=1S/C11H16N2OS/c1-8-5-3-4-6-13(8)11(14)10-9(2)12-7-15-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1
Definition date:	2024-08-29
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	[(2R)-2-methylpiperidin-1-yl](4-methyl-1,3-thiazol-5-yl)methanone

A1H19

A1H19
Name:	4-[2-[5-(diethylaminomethyl)-2-methoxy-phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yl-benzoic acid
Formula:	C29 H33 N3 O3
SMILES:	CCN(CC)Cc1ccc(OC)c(c1)c2[nH]c3nccc(c4ccc(C(O)=O)c(c4)C(C)C)c3c2
InChi:	InChI=1S/C29H33N3O3/c1-6-32(7-2)17-19-8-11-27(35-5)25(14-19)26-16-24-21(12-13-30-28(24)31-26)20-9-10-22(29(33)34)23(15-20)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34)
Definition date:	2024-01-16
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	4-[2-[5-(diethylaminomethyl)-2-methoxy-phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yl-benzoic acid

A1H5R

A1H5R
Name:	~{N}-(2-ethylphenyl)-~{N},1-dimethyl-imidazo[4,5-c]pyridin-6-amine
Formula:	C16 H18 N4
SMILES:	CCc1ccccc1N(C)c2cc3n(C)cnc3cn2
InChi:	InChI=1S/C16H18N4/c1-4-12-7-5-6-8-14(12)20(3)16-9-15-13(10-17-16)18-11-19(15)2/h5-11H,4H2,1-3H3
Definition date:	2024-03-07
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	~{N}-(2-ethylphenyl)-~{N},1-dimethyl-imidazo[4,5-c]pyridin-6-amine

A1H6Y

A1H6Y
Name:	1-bromanyl-4-methylsulfonyl-benzene
Formula:	C7 H7 Br O2 S
SMILES:	C[S](=O)(=O)c1ccc(Br)cc1
InChi:	InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
Definition date:	2024-03-27
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	1-bromanyl-4-methylsulfonyl-benzene

A1H7N

A1H7N
Name:	1-[3-pyridin-4-yl-2-[3-(2-pyrimidin-2-ylethynyl)phenyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
Formula:	C25 H20 N6 O
SMILES:	CCC(=O)N1Cc2nc(n(c3ccncc3)c2C1)c4cccc(c4)C#Cc5ncccn5
InChi:	InChI=1S/C25H20N6O/c1-2-24(32)30-16-21-22(17-30)31(20-9-13-26-14-10-20)25(29-21)19-6-3-5-18(15-19)7-8-23-27-11-4-12-28-23/h3-6,9-15H,2,16-17H2,1H3
Definition date:	2024-04-04
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	1-[3-pyridin-4-yl-2-[3-(2-pyrimidin-2-ylethynyl)phenyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one

A1H90

A1H90
Name:	N-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-amine
Formula:	C22 H26 Cl2 N4 O3
SMILES:	CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC
InChi:	InChI=1S/C22H26Cl2N4O3/c1-5-28(6-2)7-8-31-21-11-17-14(9-20(21)30-4)22(26-13-25-17)27-18-12-19(29-3)16(24)10-15(18)23/h9-13H,5-8H2,1-4H3,(H,25,26,27)
Definition date:	2024-04-30
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	~{N}-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-amine

A1ICO

A1ICO
Name:	7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
Formula:	C34 H37 N7 O3 S
SMILES:	Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[CH]4CCN(C[CH]4c5ccccc5)Cc6sc(cn6)c7ccncc7)C=Nc12
InChi:	InChI=1S/C34H37N7O3S/c1-38-15-9-27-31(38)37-23-41(33(27)43)22-34(44)11-17-40(18-12-34)32(42)26-10-16-39(20-28(26)24-5-3-2-4-6-24)21-30-36-19-29(45-30)25-7-13-35-14-8-25/h2-9,13-15,19,23,26,28,44H,10-12,16-18,20-22H2,1H3/t26-,28+/m1/s1
Definition date:	2024-06-03
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

A1ICU

A1ICU
Name:	3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
Formula:	C27 H31 N3 O3
SMILES:	OC1(CCN(CC1)C(=O)[CH]2CCCC[CH]2c3ccccc3)CN4C=Nc5ccccc5C4=O
InChi:	InChI=1S/C27H31N3O3/c31-25(22-11-5-4-10-21(22)20-8-2-1-3-9-20)29-16-14-27(33,15-17-29)18-30-19-28-24-13-7-6-12-23(24)26(30)32/h1-3,6-9,12-13,19,21-22,33H,4-5,10-11,14-18H2/t21-,22+/m0/s1
Definition date:	2024-06-04
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one

A1ICV

A1ICV
Name:	3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
Formula:	C33 H36 N4 O3
SMILES:	OC1(CCN(CC1)C(=O)[CH]2CCN(C[CH]2c3ccccc3)Cc4ccccc4)CN5C=Nc6ccccc6C5=O
InChi:	InChI=1S/C33H36N4O3/c38-31(27-15-18-35(21-25-9-3-1-4-10-25)22-29(27)26-11-5-2-6-12-26)36-19-16-33(40,17-20-36)23-37-24-34-30-14-8-7-13-28(30)32(37)39/h1-14,24,27,29,40H,15-23H2/t27-,29+/m0/s1
Definition date:	2024-06-04
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one

A1ICW

A1ICW
Name:	3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
Formula:	C34 H38 N4 O3
SMILES:	OC1(CCN(CC1)C(=O)[CH]2CCN(CCc3ccccc3)C[CH]2c4ccccc4)CN5C=Nc6ccccc6C5=O
InChi:	InChI=1S/C34H38N4O3/c39-32(37-21-17-34(41,18-22-37)24-38-25-35-31-14-8-7-13-29(31)33(38)40)28-16-20-36(19-15-26-9-3-1-4-10-26)23-30(28)27-11-5-2-6-12-27/h1-14,25,28,30,41H,15-24H2/t28-,30+/m1/s1
Definition date:	2024-06-04
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one

A1ICX

A1ICX
Name:	3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one
Formula:	C36 H38 N6 O5 S
SMILES:	COc1cnccc1c2sc(cc2)C(=O)N3CC[CH]([CH](C3)c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)ccc7C6=O
InChi:	InChI=1S/C36H38N6O5S/c1-39-16-11-27-32(39)38-23-42(34(27)44)22-36(46)13-18-40(19-14-36)33(43)25-12-17-41(21-28(25)24-6-4-3-5-7-24)35(45)31-9-8-30(48-31)26-10-15-37-20-29(26)47-2/h3-11,15-16,20,23,25,28,46H,12-14,17-19,21-22H2,1-2H3/t25-,28+/m1/s1
Definition date:	2024-06-04
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one

A1IDR

A1IDR
Name:	6-(dimethylamino)-~{N}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
Formula:	C23 H20 N2 O4 S
SMILES:	CN(C)c1ccc2cc(oc2c1)C(=O)N[S](=O)(=O)c3ccccc3c4ccccc4
InChi:	InChI=1S/C23H20N2O4S/c1-25(2)18-13-12-17-14-21(29-20(17)15-18)23(26)24-30(27,28)22-11-7-6-10-19(22)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,24,26)
Definition date:	2024-06-06
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	6-(dimethylamino)-~{N}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide

A1IKR

A1IKR
Name:	tris(oxidanyl)-[(~{E})-2-phenylethenyl]boron
Formula:	C8 H10 B O3
SMILES:	O[B](O)(O)C=Cc1ccccc1
InChi:	InChI=1S/C8H10BO3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-7,10-12H/b7-6+
Definition date:	2024-08-12
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	tris(oxidanyl)-[(~{E})-2-phenylethenyl]boron

A1IKU

A1IKU
Name:	(4-methylphenyl)-tris(oxidanyl)boron
Formula:	C7 H10 B O3
SMILES:	Cc1ccc(cc1)[B](O)(O)O
InChi:	InChI=1S/C7H10BO3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5,9-11H,1H3
Definition date:	2024-08-13
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	(4-methylphenyl)-tris(oxidanyl)boron

A1IL0

A1IL0
Name:	(2~{R})-3-(4-chlorophenyl)-2-[2-[(2~{R})-1-isoquinolin-4-ylcarbonylpyrrolidin-2-yl]ethanoyl-methyl-amino]-~{N}-methyl-propanamide
Formula:	C27 H29 Cl N4 O3
SMILES:	CNC(=O)[CH](Cc1ccc(Cl)cc1)N(C)C(=O)C[CH]2CCCN2C(=O)c3cncc4ccccc34
InChi:	InChI=1S/C27H29ClN4O3/c1-29-26(34)24(14-18-9-11-20(28)12-10-18)31(2)25(33)15-21-7-5-13-32(21)27(35)23-17-30-16-19-6-3-4-8-22(19)23/h3-4,6,8-12,16-17,21,24H,5,7,13-15H2,1-2H3,(H,29,34)/t21-,24-/m1/s1
Definition date:	2024-08-20
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	(2~{R})-3-(4-chlorophenyl)-2-[2-[(2~{R})-1-isoquinolin-4-ylcarbonylpyrrolidin-2-yl]ethanoyl-methyl-amino]-~{N}-methyl-propanamide

A1IL7

A1IL7
Name:	(7~{R},11~{R},19~{E})-11-[(4-chlorophenyl)methyl]-13-oxa-3,10,23-triazatricyclo[19.3.1.0^{3,7}]pentacosa-1(24),19,21(25),22-tetraene-2,9,12-trione
Formula:	C28 H32 Cl N3 O4
SMILES:	Clc1ccc(C[CH]2NC(=O)C[CH]3CCCN3C(=O)c4cncc(C=CCCCCCOC2=O)c4)cc1
InChi:	InChI=1S/C28H32ClN3O4/c29-23-11-9-20(10-12-23)16-25-28(35)36-14-5-3-1-2-4-7-21-15-22(19-30-18-21)27(34)32-13-6-8-24(32)17-26(33)31-25/h4,7,9-12,15,18-19,24-25H,1-3,5-6,8,13-14,16-17H2,(H,31,33)/b7-4-/t24-,25-/m1/s1
Definition date:	2024-08-20
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	(7~{R},11~{R},19~{E})-11-[(4-chlorophenyl)methyl]-13-oxa-3,10,23-triazatricyclo[19.3.1.0^{3,7}]pentacosa-1(24),19,21(25),22-tetraene-2,9,12-trione

A1ILH

A1ILH
Name:	(2R,3S,7S,10S,E)-10-(3-aminopropyl)-2,7-dimethylspiro[3,8,11-triaza-1(2,7)-quinolina-5(3,1)-pyridazinacyclopentadecaphanene-13,5'-[1,3]dioxan]-14-ene-4,6,9,12-tetraone
Formula:	C31 H41 N7 O6
SMILES:	C[CH]1NC(=O)[CH](CCCN)NC(=O)C2(COCOC2)C=Cc3ccc4ccc(nc4c3)[CH](C)NC(=O)[CH]5CCC[N](N5)C1=O
InChi:	InChI=1S/C31H41N7O6/c1-19-23-10-9-22-8-7-21(15-26(22)35-23)11-12-31(16-43-18-44-17-31)30(42)36-24(5-3-13-32)27(39)34-20(2)29(41)38-14-4-6-25(37-38)28(40)33-19/h7-12,15,19-20,24-25,37H,3-6,13-14,16-18,32H2,1-2H3,(H,33,40)(H,34,39)(H,36,42)/b12-11+/t19-,20+,24+,25+/m1/s1
Definition date:	2024-08-19
Last modified:	2024-11-01
Release date:	2024-11-06

A1L0O

A1L0O
Name:	4-[oxidanyl(2-phenylmethoxyethoxy)phosphoryl]benzoic acid
Formula:	C16 H17 O6 P
SMILES:	OC(=O)c1ccc(cc1)[P](O)(=O)OCCOCc2ccccc2
InChi:	InChI=1S/C16H17O6P/c17-16(18)14-6-8-15(9-7-14)23(19,20)22-11-10-21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,17,18)(H,19,20)
Definition date:	2024-04-15
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	4-[oxidanyl(2-phenylmethoxyethoxy)phosphoryl]benzoic acid

A1L0T

A1L0T
Name:	2-methylpropylphosphonic acid
Formula:	C4 H11 O3 P
SMILES:	CC(C)C[P](O)(O)=O
InChi:	InChI=1S/C4H11O3P/c1-4(2)3-8(5,6)7/h4H,3H2,1-2H3,(H2,5,6,7)
Definition date:	2024-04-18
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	2-methylpropylphosphonic acid

A1L3V

A1L3V
Name:	(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione
Formula:	C27 H31 N O9
SMILES:	CC[C]1(O)C[CH](O[CH]2C[CH](N)[CH](O)[CH](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1
InChi:	InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1
Definition date:	2024-08-21
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione

A1LV5

A1LV5
Name:	1-(4-chlorophenyl)-3-[~{N}-[4-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]butyl]carbamimidoyl]guanidine
Formula:	C20 H26 Cl2 N10
SMILES:	Clc1ccc(NC(=N)NC(=N)NCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
InChi:	InChI=1S/C20H26Cl2N10/c21-13-3-7-15(8-4-13)29-19(25)31-17(23)27-11-1-2-12-28-18(24)32-20(26)30-16-9-5-14(22)6-10-16/h3-10H,1-2,11-12H2,(H5,23,25,27,29,31)(H5,24,26,28,30,32)
Definition date:	2024-01-11
Last modified:	2024-11-01
Release date:	2024-11-06
Identifier:	1-(4-chlorophenyl)-3-[~{N}-[4-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]butyl]carbamimidoyl]guanidine

COD

COD
Name:	DEPHOSPHO COENZYME A
Formula:	C21 H35 N7 O13 P2 S
SMILES:	O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
Definition date:	1999-07-29
Last modified:	2024-10-29
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)

XQ8

XQ8
Name:	Geniposidic acid
Formula:	C16 H22 O10
SMILES:	OC[CH]1O[CH](O[CH]2OC=C([CH]3CC=C(CO)[CH]23)C(O)=O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
Definition date:	2023-11-08
Last modified:	2024-10-25
Release date:	2024-10-30
Identifier:	(1~{S},4~{a}~{S},7~{a}~{S})-7-(hydroxymethyl)-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

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