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I5Z

I5Z
Name:	6-cyclopropyl-1H-pyrimidine-2,4-dione
Formula:	C7 H8 N2 O2
SMILES:	O=C1NC(=O)C=C(N1)C2CC2
InChi:	InChI=1S/C7H8N2O2/c10-6-3-5(4-1-2-4)8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)
Definition date:	2022-02-12
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	6-cyclopropyl-1~{H}-pyrimidine-2,4-dione

I62

I62
Name:	~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide
Formula:	C15 H22 N3 O3
SMILES:	CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+](O)=O
InChi:	InChI=1S/C15H21N3O3/c1-4-17(5-2)10-6-9-16-15(19)13-8-7-12(3)14(11-13)18(20)21/h6-8,10-11H,4-5,9H2,1-3H3,(H-,16,19,20,21)/p+1/b10-6+
Definition date:	2022-02-12
Last modified:	2022-08-22
Release date:	2022-04-27
Identifier:	[5-[[(~{E})-3-(diethylamino)prop-2-enyl]carbamoyl]-2-methyl-phenyl]-oxidanyl-oxidanylidene-azanium

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

I7S

I7S
Name:	6-methylpyridine-2,3-dicarboxylic acid
Formula:	C8 H7 N O4
SMILES:	Cc1ccc(C(O)=O)c(n1)C(O)=O
InChi:	InChI=1S/C8H7NO4/c1-4-2-3-5(7(10)11)6(9-4)8(12)13/h2-3H,1H3,(H,10,11)(H,12,13)
Definition date:	2022-02-17
Last modified:	2022-08-22
Release date:	2022-06-29
Identifier:	6-methylpyridine-2,3-dicarboxylic acid

I7W

I7W
Name:	6-fluoranylnaphthalene-2-carboxylic acid
Formula:	C11 H7 F O2
SMILES:	OC(=O)c1ccc2cc(F)ccc2c1
InChi:	InChI=1S/C11H7FO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14)
Definition date:	2022-02-17
Last modified:	2022-08-22
Release date:	2022-06-29
Identifier:	6-fluoranylnaphthalene-2-carboxylic acid

I7Z

I7Z
Name:	2-azanyl-4-chloranyl-benzenecarbonitrile
Formula:	C7 H5 Cl N2
SMILES:	Nc1cc(Cl)ccc1C#N
InChi:	InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
Definition date:	2022-02-17
Last modified:	2022-08-22
Release date:	2022-06-29
Identifier:	2-azanyl-4-chloranyl-benzenecarbonitrile

I82

I82
Name:	~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula:	C12 H11 N5
SMILES:	CNc1ncnc2c([nH]nc12)c3ccccc3
InChi:	InChI=1S/C12H11N5/c1-13-12-11-10(14-7-15-12)9(16-17-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)(H,13,14,15)
Definition date:	2022-02-17
Last modified:	2022-08-22
Release date:	2022-03-02
Identifier:	~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

I88

I88
Name:	methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
Formula:	C23 H37 N3 O7
SMILES:	COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](O)[CH](N)CCCCO
InChi:	InChI=1S/C23H37N3O7/c1-14(2)12-18(25-22(31)20(29)17(24)6-4-5-11-27)21(30)26-19(23(32)33-3)13-15-7-9-16(28)10-8-15/h7-10,14,17-20,27-29H,4-6,11-13,24H2,1-3H3,(H,25,31)(H,26,30)/t17-,18+,19+,20+/m1/s1
Definition date:	2022-02-17
Last modified:	2022-08-22
Release date:	2022-07-27
Identifier:	methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

I8H

I8H
Name:	(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C28 H48 N6 O6
SMILES:	CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C
InChi:	InChI=1S/C28H48N6O6/c1-26(2,3)20(32-25(40)33-27(4,5)6)24(39)34-13-15-17(28(15,7)8)18(34)22(37)31-16(19(35)23(38)29-9)12-14-10-11-30-21(14)36/h14-20,35H,10-13H2,1-9H3,(H,29,38)(H,30,36)(H,31,37)(H2,32,33,40)/t14-,15-,16-,17-,18-,19+,20+/m0/s1
Definition date:	2022-02-23
Last modified:	2022-08-22
Release date:	2022-04-27
Identifier:	(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

I8K

I8K
Name:	[4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane
Formula:	C35 H55 B N O6
SMILES:	C[CH](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH](O)O)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]34C
InChi:	InChI=1S/C35H55BNO6/c1-22(4-11-32(40)37-18-14-27(15-19-37)43-26-7-5-24(6-8-26)36(41)42)28-9-10-29-33-30(13-17-35(28,29)3)34(2)16-12-25(38)20-23(34)21-31(33)39/h5-8,22-23,25,27-31,33,36,38-39,41-42H,4,9-21H2,1-3H3/t22-,23+,25-,28-,29+,30+,31+,33+,34+,35-/m1/s1
Definition date:	2022-02-24
Last modified:	2022-08-22
Release date:	2022-05-04
Identifier:	[4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane

I8N

I8N
Name:	6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
Formula:	C19 H21 N O3 S
SMILES:	COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC
InChi:	InChI=1S/C19H21NO3S/c1-12-5-7-14-17(9-12)24-18(20-14)8-6-13-10-15(21-2)19(23-4)16(11-13)22-3/h5,7,9-11H,6,8H2,1-4H3
Definition date:	2022-02-24
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole

I8R

I8R
Name:	2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol
Formula:	C19 H21 N O5 S
SMILES:	COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc1O
InChi:	InChI=1S/C19H21NO5S/c1-22-14-7-5-11(9-13(14)21)6-8-16-20-12-10-15(23-2)17(24-3)18(25-4)19(12)26-16/h5,7,9-10,21H,6,8H2,1-4H3
Definition date:	2022-02-24
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol

I9O

I9O
Name:	5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
Formula:	C14 H14 F3 N3
SMILES:	FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1
InChi:	InChI=1S/C14H14F3N3/c15-14(16,17)11-3-1-2-10(6-11)7-20-5-4-12-13(8-20)19-9-18-12/h1-3,6,9H,4-5,7-8H2,(H,18,19)
Definition date:	2022-03-03
Last modified:	2022-08-22
Release date:	2022-05-25
Identifier:	5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

I9X

I9X
Name:	alpha-D-ribose-1,2-cyclic-phosphate-5-phosphate
Formula:	C5 H10 O10 P2
SMILES:	O[CH]1[CH](CO[P](O)(O)=O)O[CH]2O[P](O)(=O)O[CH]12
InChi:	InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/t2-,3-,4-,5-/m1/s1
Synonyms:	[(3aR,5R,6R,6aR)-2,6-bis(oxidanyl)-2-oxidanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate
Definition date:	2022-03-03
Last modified:	2022-08-22
Release date:	2022-05-25
Identifier:	[(3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate

IB5

IB5
Name:	~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
Formula:	C18 H24 N4 O3 S
SMILES:	CC(C)(C)c1[nH]nc(NC(=O)c2ccc(cc2)[S](=O)(=O)N3CCCC3)c1
InChi:	InChI=1S/C18H24N4O3S/c1-18(2,3)15-12-16(21-20-15)19-17(23)13-6-8-14(9-7-13)26(24,25)22-10-4-5-11-22/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,23)
Definition date:	2022-03-08
Last modified:	2022-08-22
Release date:	2022-04-06
Identifier:	~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide

IC5

IC5
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula:	C11 H18 N5 O11 P2
SMILES:	Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
InChi:	InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1
Definition date:	2022-03-09
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

IDW

IDW
Name:	~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
Formula:	C20 H20 N8 O S
SMILES:	Cc1cc(Nc2sccn2)nc(n1)N3CCC[CH]3c4onc(c4)c5nccnc5C
InChi:	InChI=1S/C20H20N8OS/c1-12-10-17(26-20-23-7-9-30-20)25-19(24-12)28-8-3-4-15(28)16-11-14(27-29-16)18-13(2)21-5-6-22-18/h5-7,9-11,15H,3-4,8H2,1-2H3,(H,23,24,25,26)/t15-/m0/s1
Definition date:	2022-03-11
Last modified:	2022-08-22
Release date:	2022-08-17
Identifier:	~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine

IF3

IF3
Name:	~{N}2,~{N}6,9-trimethylpurine-2,6-diamine
Formula:	C8 H12 N6
SMILES:	CNc1nc(NC)c2ncn(C)c2n1
InChi:	InChI=1S/C8H12N6/c1-9-6-5-7(14(3)4-11-5)13-8(10-2)12-6/h4H,1-3H3,(H2,9,10,12,13)
Definition date:	2022-03-16
Last modified:	2022-08-22
Release date:	2022-03-23
Identifier:	~{N}2,~{N}6,9-trimethylpurine-2,6-diamine

IFO

IFO
Name:	(3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid
Formula:	C23 H24 F2 N2 O7 S
SMILES:	CC(C)([CH](NC=C(NC(=O)COc1ccccc1)C=O)C(=O)OCc2ccc(F)cc2F)[S](O)=O
InChi:	InChI=1S/C23H24F2N2O7S/c1-23(2,35(31)32)21(22(30)34-13-15-8-9-16(24)10-19(15)25)26-11-17(12-28)27-20(29)14-33-18-6-4-3-5-7-18/h3-12,21,26H,13-14H2,1-2H3,(H,27,29)(H,31,32)/b17-11-/t21-/m0/s1
Synonyms:	penicillin derivative (open form)
Definition date:	2022-03-17
Last modified:	2022-08-22
Release date:	2022-06-29
Identifier:	(3~{S})-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(~{Z})-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid

IFZ

IFZ
Name:	3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula:	C6 H6 Br N5
SMILES:	CNc1ncnc2c(Br)[nH]nc12
InChi:	InChI=1S/C6H6BrN5/c1-8-6-4-3(9-2-10-6)5(7)12-11-4/h2H,1H3,(H,11,12)(H,8,9,10)
Definition date:	2022-03-18
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

IGJ

IGJ
Name:	9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
Formula:	C20 H20 F N7 O
SMILES:	CN1C(=O)N([CH]2CNC[CH]2F)c3nc(Nc4cc5cccnc5cc4C)ncc13
InChi:	InChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16-/m1/s1
Definition date:	2022-03-18
Last modified:	2022-08-22
Release date:	2022-07-13
Identifier:	9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one

IGT

IGT
Name:	5-azanyl-3,6-dimethyl-1H-pyrimidine-2,4-dione
Formula:	C6 H9 N3 O2
SMILES:	CN1C(=O)NC(=C(N)C1=O)C
InChi:	InChI=1S/C6H9N3O2/c1-3-4(7)5(10)9(2)6(11)8-3/h7H2,1-2H3,(H,8,11)
Definition date:	2022-03-21
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	5-azanyl-3,6-dimethyl-1~{H}-pyrimidine-2,4-dione

IHF

IHF
Name:	5-azanyl-6-ethyl-1H-pyrimidine-2,4-dione
Formula:	C6 H9 N3 O2
SMILES:	CCC1=C(N)C(=O)NC(=O)N1
InChi:	InChI=1S/C6H9N3O2/c1-2-3-4(7)5(10)9-6(11)8-3/h2,7H2,1H3,(H2,8,9,10,11)
Definition date:	2022-03-21
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	5-azanyl-6-ethyl-1~{H}-pyrimidine-2,4-dione

IHR

IHR
Name:	~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Formula:	C9 H11 N5
SMILES:	Cc1[nH]nc2c(NC3CC3)ncnc12
InChi:	InChI=1S/C9H11N5/c1-5-7-8(14-13-5)9(11-4-10-7)12-6-2-3-6/h4,6H,2-3H2,1H3,(H,13,14)(H,10,11,12)
Definition date:	2022-03-21
Last modified:	2022-08-22
Release date:	2022-03-30
Identifier:	~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

L1J

L1J
Name:	2-azanyl-9-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one
Formula:	C10 H13 N5 O4
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO)O3
InChi:	InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
Definition date:	2022-06-09
Last modified:	2022-08-22
Release date:	2022-06-15
Identifier:	2-azanyl-9-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-1~{H}-purin-6-one

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