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JIJ

JIJ
Name:	4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C10 H12 N4
SMILES:	n1cnc(c2cc[NH]c12)N1CCCC1
InChi:	InChI=1S/C10H12N4/c1-2-6-14(5-1)10-8-3-4-11-9(8)12-7-13-10/h3-4,7H,1-2,5-6H2,(H,11,12,13)
Definition date:	2022-02-01
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine

JIS

JIS
Name:	3-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
Formula:	C20 H20 N6
SMILES:	n1cnc2c(nnn2Cc2cccc3ccccc32)c1N1CCCCC1
InChi:	InChI=1S/C20H20N6/c1-4-11-25(12-5-1)19-18-20(22-14-21-19)26(24-23-18)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-3,6-10,14H,1,4-5,11-13H2
Definition date:	2022-02-01
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	3-[(naphthalen-1-yl)methyl]-7-(piperidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine

LT0

LT0
Name:	D-tryptophyl-L-serine
Formula:	C14 H17 N3 O4
SMILES:	N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](CO)C(O)=O
InChi:	InChI=1S/C14H17N3O4/c15-10(13(19)17-12(7-18)14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21)/t10-,12+/m1/s1
Synonyms:	(2~{S})-2-[[(2~{R})-2-azanyl-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoic acid
Definition date:	2022-07-12
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	(2~{S})-2-[[(2~{R})-2-azanyl-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoic acid

8GZ

8GZ
Name:	D-Prolinol
Formula:	C5 H11 N O
SMILES:	OC[CH]1CCCN1
InChi:	InChI=1S/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2/t5-/m1/s1
Synonyms:	[(2~{R})-pyrrolidin-2-yl]methanol
Definition date:	2021-10-13
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	[(2~{R})-pyrrolidin-2-yl]methanol

98L

98L
Name:	3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
Formula:	C19 H14 Cl N3 O S
SMILES:	Oc1cccc(c1)CNc1nc(Cl)nc2scc(c12)c1ccccc1
InChi:	InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-5-4-8-14(24)9-12)16-15(11-25-18(16)23-19)13-6-2-1-3-7-13/h1-9,11,24H,10H2,(H,21,22,23)
Definition date:	2021-10-05
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol

JXI

JXI
Name:	1-methyl-6-{2-[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-1,2,3,5-tetrahydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C18 H22 N6 O
SMILES:	CN1CC(N=C1CCC=1NC(=O)C=2CNN(C)C=2N=1)c1ccccc1
InChi:	InChI=1S/C18H22N6O/c1-23-11-14(12-6-4-3-5-7-12)20-16(23)9-8-15-21-17-13(18(25)22-15)10-19-24(17)2/h3-7,14,19H,8-11H2,1-2H3,(H,21,22,25)/t14-/m0/s1
Definition date:	2022-02-02
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	1-methyl-6-{2-[(4R)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}-1,2,3,5-tetrahydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

K3O

K3O
Name:	N~4~-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Formula:	C15 H14 F3 N5
SMILES:	FC(F)(F)c1cccc(c1)c1c[NH]c2nc(N)nc(NCC)c21
InChi:	InChI=1S/C15H14F3N5/c1-2-20-12-11-10(7-21-13(11)23-14(19)22-12)8-4-3-5-9(6-8)15(16,17)18/h3-7H,2H2,1H3,(H4,19,20,21,22,23)
Definition date:	2022-02-02
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	N~4~-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

K63

K63
Name:	N-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-D-alanine
Formula:	C27 H22 F N3 O3
SMILES:	O=C(O)C(C)Nc1c2cc(F)ccc2nc(c1C#N)c1ccc(cc1)c1ccccc1OCC
InChi:	InChI=1S/C27H22FN3O3/c1-3-34-24-7-5-4-6-20(24)17-8-10-18(11-9-17)25-22(15-29)26(30-16(2)27(32)33)21-14-19(28)12-13-23(21)31-25/h4-14,16H,3H2,1-2H3,(H,30,31)(H,32,33)/t16-/m1/s1
Definition date:	2022-02-03
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	N-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-D-alanine

AQX

AQX
Name:	N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
Formula:	C19 H13 Br F N5 O2 S
SMILES:	Brc1ccc(cc1)NC(=O)CSC1=Nc2c(cnn2c2ccc(F)cc2)C(=O)N1
InChi:	InChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9H,10H2,(H,23,27)(H,24,25,28)
Definition date:	2021-11-09
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide

XP2

XP2
Name:	(2R)-3-{[(R)-hydroxy({(1S,2R,3R,4R,5S,6S)-3,4,5-trihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-undecanoyl-beta-D-mannopyranosyl)oxy]cyclohexyl}oxy)phosphoryl]oxy}-2-(octanoyloxy)propyl undecanoate
Formula:	C51 H93 O24 P
SMILES:	CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(OC2OC(COC(=O)CCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChi:	InChI=1S/C51H93O24P/c1-4-7-10-13-15-17-20-22-25-35(53)67-29-32(70-37(55)27-24-19-12-9-6-3)30-69-76(65,66)75-49-47(73-50-45(63)40(58)38(56)33(28-52)71-50)43(61)42(60)44(62)48(49)74-51-46(64)41(59)39(57)34(72-51)31-68-36(54)26-23-21-18-16-14-11-8-5-2/h32-34,38-52,56-64H,4-31H2,1-3H3,(H,65,66)/t32-,33-,34-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+/m1/s1
Definition date:	2022-08-29
Last modified:	2022-10-07
Release date:	2022-10-12
Identifier:	(2R)-3-{[(R)-hydroxy({(1S,2R,3R,4R,5S,6S)-3,4,5-trihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-undecanoyl-beta-D-mannopyranosyl)oxy]cyclohexyl}oxy)phosphoryl]oxy}-2-(octanoyloxy)propyl undecanoate

9VI

9VI
Name:	N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-1H-indazol-1-yl]acetamide
Formula:	C34 H27 Cl F5 N9 O4 S
SMILES:	CS(=O)(=O)Nc1nn(C)c2c1c(Cl)ccc2N1C(=O)c2cccnc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2C=CCCc21)C(F)(F)F
InChi:	InChI=1S/C34H27ClF5N9O4S/c1-47-28-25(10-9-22(35)27(28)31(45-47)46-54(2,52)53)49-32(43-30-21(33(49)51)7-5-11-41-30)23(14-17-12-18(36)15-19(37)13-17)42-26(50)16-48-24-8-4-3-6-20(24)29(44-48)34(38,39)40/h3,5-7,9-13,15,23H,4,8,14,16H2,1-2H3,(H,42,50)(H,45,46)/t23-/m0/s1
Definition date:	2021-10-29
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-1H-indazol-1-yl]acetamide

L73

L73
Name:	N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide
Formula:	C30 H44 N4 O4
SMILES:	COc1cc(CC(NC(=O)C(Cc2ccc(cc2)C(C)(C)C)NC(=O)CNCCCC)C(=O)NC)ccc1
InChi:	InChI=1S/C30H44N4O4/c1-7-8-16-32-20-27(35)33-26(18-21-12-14-23(15-13-21)30(2,3)4)29(37)34-25(28(36)31-5)19-22-10-9-11-24(17-22)38-6/h9-15,17,25-26,32H,7-8,16,18-20H2,1-6H3,(H,31,36)(H,33,35)(H,34,37)/t25-,26+/m0/s1
Definition date:	2022-02-28
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide

WFW

WFW
Name:	benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate
Formula:	C24 H26 N8 O5
SMILES:	O=C(OCc1ccccc1)NC(C)(C)C1=NC(=O)C(O)=C(N1)C(=O)NCCn1ccc2c(N)ncnc21
InChi:	InChI=1S/C24H26N8O5/c1-24(2,31-23(36)37-12-14-6-4-3-5-7-14)22-29-16(17(33)21(35)30-22)20(34)26-9-11-32-10-8-15-18(25)27-13-28-19(15)32/h3-8,10,13,33H,9,11-12H2,1-2H3,(H,26,34)(H,31,36)(H2,25,27,28)(H,29,30,35)
Definition date:	2022-09-07
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate

WIU

WIU
Name:	(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate
Formula:	C24 H32 N10 O2
SMILES:	CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(=O)NCCN)c1ccccc1
InChi:	InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1
Definition date:	2022-09-13
Last modified:	2022-09-30
Release date:	2022-10-05
Identifier:	(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate

IMH

IMH
Name:	1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL
Formula:	C11 H14 N4 O4
SMILES:	OC1C(NC(CO)C1O)c1c[NH]c2c1N=CNC2=O
InChi:	InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
Synonyms:	Forodesine
Definition date:	1999-07-08
Last modified:	2022-09-26
Identifier:	7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

Z9A

Z9A
Name:	methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
Formula:	C18 H24 Br N3 O5
SMILES:	Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)OC)cc1
InChi:	InChI=1S/C18H24BrN3O5/c1-11(18(26)27-2)21-17(25)14(10-15(20)23)22-16(24)5-3-4-12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t11-,14+/m0/s1
Definition date:	2021-04-13
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate

Z9G

Z9G
Name:	N~2~-[4-(4-bromophenyl)butanoyl]-D-asparagine
Formula:	C14 H17 Br N2 O4
SMILES:	Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)O)cc1
InChi:	InChI=1S/C14H17BrN2O4/c15-10-6-4-9(5-7-10)2-1-3-13(19)17-11(14(20)21)8-12(16)18/h4-7,11H,1-3,8H2,(H2,16,18)(H,17,19)(H,20,21)/t11-/m1/s1
Definition date:	2021-04-13
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	N~2~-[4-(4-bromophenyl)butanoyl]-D-asparagine

WIR

WIR
Name:	(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
Formula:	C22 H26 N8 O
SMILES:	CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC1c2ccccc2CC1O
InChi:	InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
Definition date:	2022-09-13
Last modified:	2022-09-23
Release date:	2022-09-28
Identifier:	(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol

TI0

TI0
Name:	4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside
Formula:	C14 H18 N2 O8
SMILES:	[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(O)C(O)C1NC(C)=O
InChi:	InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13-,14+/m1/s1
Definition date:	2022-07-21
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside

U90

U90
Name:	3-O-methyl-alpha-D-mannopyranose
Formula:	C7 H14 O6
SMILES:	OC1C(OC)C(O)C(CO)OC1O
InChi:	InChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
Definition date:	2022-08-10
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	3-O-methyl-alpha-D-mannopyranose

UBH

UBH
Name:	3-O-methyl-alpha-D-rhamnopyranose
Formula:	C7 H14 O5
SMILES:	OC1C(OC)C(O)C(C)OC1O
InChi:	InChI=1S/C7H14O5/c1-3-4(8)6(11-2)5(9)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7+/m1/s1
Synonyms:	6-deoxy-3-O-methyl-alpha-D-mannopyranose
Definition date:	2022-08-16
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	6-deoxy-3-O-methyl-alpha-D-mannopyranose

UBO

UBO
Name:	beta-D-rhamnopyranose
Formula:	C6 H12 O5
SMILES:	OC1C(O)C(C)OC(O)C1O
InChi:	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m1/s1
Synonyms:	6-deoxy-beta-D-mannopyranose
Definition date:	2022-08-16
Last modified:	2022-09-16
Release date:	2022-09-21
Identifier:	6-deoxy-beta-D-mannopyranose

R1Y

R1Y
Name:	1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide
Formula:	C8 H13 N5 O4
SMILES:	N=C(N)c1ncn(n1)C1OC(CO)C(O)C1O
InChi:	InChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1
Definition date:	2022-06-15
Last modified:	2022-09-02
Release date:	2022-09-07
Identifier:	1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide

OWR

OWR
Name:	1-[2-deoxy-5-O-(dihydroxyphosphanyl)-beta-D-erythro-pentofuranosyl]-1H-naphtho[2,3-d]imidazole
Formula:	C16 H17 N2 O6 P
SMILES:	O=P(O)(O)OCC1OC(CC1O)n1cnc2cc3ccccc3cc21
InChi:	InChI=1S/C16H17N2O6P/c19-14-7-16(24-15(14)8-23-25(20,21)22)18-9-17-12-5-10-3-1-2-4-11(10)6-13(12)18/h1-6,9,14-16,19H,7-8H2,(H2,20,21,22)/t14-,15+,16+/m0/s1
Definition date:	2022-05-18
Last modified:	2022-08-26
Release date:	2022-08-31
Identifier:	1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-naphtho[2,3-d]imidazole

I78

I78
Name:	(2~{R})-2-(carboxycarbonylamino)propanoic acid
Formula:	C5 H7 N O5
SMILES:	C[CH](NC(=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C5H7NO5/c1-2(4(8)9)6-3(7)5(10)11/h2H,1H3,(H,6,7)(H,8,9)(H,10,11)/t2-/m1/s1
Synonyms:	N-oxalyl-D-alanine
Definition date:	2022-02-16
Last modified:	2022-08-22
Release date:	2022-04-27
Identifier:	(2~{R})-2-(carboxycarbonylamino)propanoic acid

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238582

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