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X2Z

X2Z
Name:	~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:	C21 H28 N6
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCCNC4)nc12
InChi:	InChI=1S/C21H28N6/c1-15(2)18-14-24-27-20(23-12-16-7-4-3-5-8-16)11-19(26-21(18)27)25-17-9-6-10-22-13-17/h3-5,7-8,11,14-15,17,22-23H,6,9-10,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine

X3Z

X3Z
Name:	(2S,3S)-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
Formula:	C20 H26 Br N5 O3
SMILES:	CC(C)c1cnn2c(NCc3ccccc3Br)cc(N[CH](CO)[CH](O)CO)nc12
InChi:	InChI=1S/C20H26BrN5O3/c1-12(2)14-9-23-26-19(22-8-13-5-3-4-6-15(13)21)7-18(25-20(14)26)24-16(10-27)17(29)11-28/h3-7,9,12,16-17,22,27-29H,8,10-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(2~{S},3~{S})-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol

X4F

X4F
Name:	(3R,4S)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
Formula:	C20 H26 N6 O
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4O)nc12
InChi:	InChI=1S/C20H26N6O/c1-13(2)15-10-23-26-19(22-9-14-6-4-3-5-7-14)8-18(25-20(15)26)24-16-11-21-12-17(16)27/h3-8,10,13,16-17,21-22,27H,9,11-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3~{R},4~{S})-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol

X4L

X4L
Name:	N7-(phenylmethyl)-3-propan-2-yl-N5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:	C20 H26 N6
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCNC4)nc12
InChi:	InChI=1S/C20H26N6/c1-14(2)17-13-23-26-19(22-11-15-6-4-3-5-7-15)10-18(25-20(17)26)24-16-8-9-21-12-16/h3-7,10,13-14,16,21-22H,8-9,11-12H2,1-2H3,(H,24,25)/t16-/m1/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	~{N}7-(phenylmethyl)-3-propan-2-yl-~{N}5-[(3~{R})-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

X4Q

X4Q
Name:	N7-(phenylmethyl)-3-propan-2-yl-N5-[(3S)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:	C20 H26 N6
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCNC4)nc12
InChi:	InChI=1S/C20H26N6/c1-14(2)17-13-23-26-19(22-11-15-6-4-3-5-7-15)10-18(25-20(17)26)24-16-8-9-21-12-16/h3-7,10,13-14,16,21-22H,8-9,11-12H2,1-2H3,(H,24,25)/t16-/m0/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	~{N}7-(phenylmethyl)-3-propan-2-yl-~{N}5-[(3~{S})-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

X50

X50
Name:	(3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
Formula:	C22 H30 N6 O2
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC[CH]4O)nc12
InChi:	InChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m1/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3~{R},4~{R})-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol

X58

X58
Name:	(3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
Formula:	C22 H30 N6 O2
SMILES:	CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC[CH]4O)nc12
InChi:	InChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m0/s1
Definition date:	2023-05-31
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3~{S},4~{S})-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol

XB9

XB9
Name:	N-carbamoyl-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
Formula:	C6 H13 N2 O7 P
SMILES:	OC1CC(NC(=O)N)OC1COP(=O)(O)O
InChi:	InChI=1S/C6H13N2O7P/c7-6(10)8-5-1-3(9)4(15-5)2-14-16(11,12)13/h3-5,9H,1-2H2,(H3,7,8,10)(H2,11,12,13)/t3-,4+,5+/m0/s1
Definition date:	2023-10-27
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	N-carbamoyl-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine

XGK

XGK
Name:	(E)-4-(4-hydroxystyryl)benzoic acid
Formula:	C15 H12 O3
SMILES:	OC(=O)c1ccc(C=Cc2ccc(O)cc2)cc1
InChi:	InChI=1S/C15H12O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H,(H,17,18)
Synonyms:	4-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Definition date:	2023-11-01
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[(~{E})-2-(4-hydroxyphenyl)ethenyl]benzoic acid

XGQ

XGQ
Name:	(Z)-4-(4-hydroxystyryl)benzoic acid
Formula:	C15 H12 O3
SMILES:	OC(=O)c1ccc(C=Cc2ccc(O)cc2)cc1
InChi:	InChI=1S/C15H12O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10,16H,(H,17,18)
Synonyms:	4-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Definition date:	2023-11-01
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[(~{Z})-2-(4-hydroxyphenyl)ethenyl]benzoic acid

XII

XII
Name:	(3R)-3,5,5-trihydroxy-3-methylpentanoic acid
Formula:	C6 H12 O5
SMILES:	OC(=O)CC(O)(C)CC(O)O
InChi:	InChI=1S/C6H12O5/c1-6(11,2-4(7)8)3-5(9)10/h4,7-8,11H,2-3H2,1H3,(H,9,10)/t6-/m1/s1
Definition date:	2023-06-06
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3R)-3,5,5-trihydroxy-3-methylpentanoic acid

XIJ

XIJ
Name:	4-(4-aminophenethyl)benzoic acid
Formula:	C15 H15 N O2
SMILES:	Nc1ccc(CCc2ccc(cc2)C(O)=O)cc1
InChi:	InChI=1S/C15H15NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10H,1-2,16H2,(H,17,18)
Synonyms:	4-[2-(4-aminophenyl)ethyl]benzoic acid
Definition date:	2023-11-02
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[2-(4-aminophenyl)ethyl]benzoic acid

XIP

XIP
Name:	4-(4-aminostyryl)benzoic acid
Formula:	C15 H13 N O2
SMILES:	Nc1ccc(cc1)C=Cc2ccc(cc2)C(O)=O
InChi:	InChI=1S/C15H13NO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10H,16H2,(H,17,18)
Synonyms:	4-[2-(4-aminophenyl)ethenyl]benzoic acid
Definition date:	2023-11-02
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[2-(4-aminophenyl)ethenyl]benzoic acid

XIT

XIT
Name:	4-(4-hydroxyphenethyl)benzoic acid
Formula:	C15 H14 O3
SMILES:	OC(=O)c1ccc(CCc2ccc(O)cc2)cc1
InChi:	InChI=1S/C15H14O3/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h3-10,16H,1-2H2,(H,17,18)
Synonyms:	4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
Definition date:	2023-11-02
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[2-(4-hydroxyphenyl)ethyl]benzoic acid

XZK

XZK
Name:	N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide
Formula:	C14 H10 Cl N3 O4
SMILES:	O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([O-])=O
InChi:	InChI=1S/C14H10ClN3O4/c15-12-6-5-10(18(21)22)7-11(12)14(20)17-9-3-1-8(2-4-9)13(16)19/h1-7H,(H2,16,19)(H,17,20)
Definition date:	2022-12-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide

A1ADP

A1ADP
Name:	(2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid
Formula:	C23 H27 N5 O8 S
SMILES:	OC(=O)C1NC(SCC1=C)C(C=O)NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1
InChi:	InChI=1S/C23H27N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,15-17,19,25,30H,2-3,8-9,11H2,1H3,(H,24,31)(H,26,36)(H,34,35)/t15-,16-,17-,19-/m1/s1
Definition date:	2024-01-24
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid

A1AFY

A1AFY
Name:	(R)-mevaldehyde
Formula:	C6 H10 O4
SMILES:	CC(O)(CC=O)CC(O)=O
InChi:	InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/t6-/m1/s1
Synonyms:	(3R)-3-hydroxy-3-methyl-5-oxopentanoic acid
Definition date:	2024-02-26
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3R)-3-hydroxy-3-methyl-5-oxopentanoic acid

A1D5N

A1D5N
Name:	(3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid
Formula:	C25 H33 N3 O3 S
SMILES:	CCC(CC)n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[CH](CC(C)C)CC(O)=O
InChi:	InChI=1S/C25H33N3O3S/c1-5-19(6-2)28-22-10-9-17(25(31)26-18(12-16(3)4)14-24(29)30)13-21(22)27-23(28)15-20-8-7-11-32-20/h7-11,13,16,18-19H,5-6,12,14-15H2,1-4H3,(H,26,31)(H,29,30)/t18-/m0/s1
Synonyms:	CMF019
Definition date:	2024-01-24
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid

A1H3U

A1H3U
Name:	1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol
Formula:	C19 H21 N5 O2
SMILES:	OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4)cn2
InChi:	InChI=1S/C19H21N5O2/c25-16-6-9-24(10-7-16)13-15-2-3-17(12-20-15)26-19-4-1-14(11-21-19)18-5-8-22-23-18/h1-5,8,11-12,16,25H,6-7,9-10,13H2,(H,22,23)
Synonyms:	LIPID FRAGMENT
Definition date:	2024-02-06
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol

A1H4E

A1H4E
Name:	4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one
Formula:	C16 H22 F3 N3 O2
SMILES:	C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C(F)(F)F
InChi:	InChI=1S/C16H22F3N3O2/c1-11-10-24-7-6-21(11)12-8-14(20-15(23)9-12)22-5-3-2-4-13(22)16(17,18)19/h9,11,13H,2-8,10H2,1H3/t11-,13-/m1/s1
Definition date:	2024-02-13
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[(3~{R})-3-methylmorpholin-4-yl]-2-[(2~{R})-2-(trifluoromethyl)piperidin-1-yl]-3~{H}-pyridin-6-one

YNZ

YNZ
Name:	(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide
Formula:	C17 H23 N5 O2 S2
SMILES:	CC(C)(C)c1nc(cs1)c1sc(NC(=O)N2CCCC2C(N)=O)nc1C
InChi:	InChI=1S/C17H23N5O2S2/c1-9-12(10-8-25-14(20-10)17(2,3)4)26-15(19-9)21-16(24)22-7-5-6-11(22)13(18)23/h8,11H,5-7H2,1-4H3,(H2,18,23)(H,19,21,24)/t11-/m0/s1
Definition date:	2023-12-07
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide

A1H4Q

A1H4Q
Name:	5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide
Formula:	C18 H19 Cl N4 O2 S
SMILES:	Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12
InChi:	InChI=1S/C18H19ClN4O2S/c1-22-11-16(19)15-3-2-4-17(18(15)22)21-26(24,25)23-9-13-6-5-12(8-20)7-14(13)10-23/h2-7,11,21H,8-10,20H2,1H3
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	5-(aminomethyl)-~{N}-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide

A1H4R

A1H4R
Name:	3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine
Formula:	C16 H15 Cl2 N3
SMILES:	NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1
InChi:	InChI=1S/C16H15Cl2N3/c17-13-5-1-4-11(15(13)18)12-9-20-14-7-10(3-2-6-19)8-21-16(12)14/h1,4-5,7-9,20H,2-3,6,19H2
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine

A1H4S

A1H4S
Name:	3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
Formula:	C19 H20 Cl2 N4
SMILES:	Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc1CN4CCNCC4
InChi:	InChI=1S/C19H20Cl2N4/c1-12-13(11-25-7-5-22-6-8-25)9-17-19(24-12)15(10-23-17)14-3-2-4-16(20)18(14)21/h2-4,9-10,22-23H,5-8,11H2,1H3
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1~{H}-pyrrolo[3,2-b]pyridine

A1H4T

A1H4T
Name:	(1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine
Formula:	C20 H20 Cl2 N4
SMILES:	N[CH]1C[CH]2CC[CH](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3
InChi:	InChI=1S/C20H20Cl2N4/c21-17-3-1-2-15(19(17)22)16-10-24-18-8-14(9-25-20(16)18)26-12-4-5-13(26)7-11(23)6-12/h1-3,8-13,24H,4-7,23H2/t11-,12-,13+
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(1~{S},5~{R})-8-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine

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