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TUY

TUY
Name:	(3S,5S,9R,20R,21R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20, 21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
Formula:	C25 H40 N7 O21 P3 S
SMILES:	O(P(=O)(O)OCC1C(OP(=O)(O)O)C(O)C(O1)n3cnc2c3ncnc2N)P(OCC(C(C(NCCC(=O)NCCSC(=O)C(C(C(O)=O)O)O)=O)O)(C)C)(O)=O
InChi:	InChI=1S/C25H40N7O21P3S/c1-25(2,18(37)21(38)28-4-3-12(33)27-5-6-57-24(41)15(35)14(34)23(39)40)8-50-56(47,48)53-55(45,46)49-7-11-17(52-54(42,43)44)16(36)22(51-11)32-10-31-13-19(26)29-9-30-20(13)32/h9-11,14-18,22,34-37H,3-8H2,1-2H3,(H,27,33)(H,28,38)(H,39,40)(H,45,46)(H,47,48)(H2,26,29,30)(H2,42,43,44)/t11-,14-,15-,16-,17-,18+,22-/m1/s1
Synonyms:	Tartryl-CoA
Definition date:	2020-04-01
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	(3S,5S,9R,20R,21R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20,21-pentahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)

MXK

MXK
Name:	(2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamid e
Formula:	C18 H21 N7 O2
SMILES:	Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3)nn2
InChi:	InChI=1S/C18H21N7O2/c1-14-19-8-10-24(14)12-16-13-25(23-22-16)9-7-17(21-18(26)11-20-27)15-5-3-2-4-6-15/h2-6,8,10-11,13,17,27H,7,9,12H2,1H3,(H,21,26)/b20-11+/t17-/m0/s1
Synonyms:	2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide
Definition date:	2019-10-29
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	(2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide

P0B

P0B
Name:	6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione
Formula:	C13 H13 Cl F N3 O2
SMILES:	CN(CC1=CC(=O)NC(=O)N1)Cc2c(F)cccc2Cl
InChi:	InChI=1S/C13H13ClFN3O2/c1-18(6-8-5-12(19)17-13(20)16-8)7-9-10(14)3-2-4-11(9)15/h2-5H,6-7H2,1H3,(H2,16,17,19,20)
Definition date:	2020-04-14
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione

P0K

P0K
Name:	6-[[furan-2-ylmethyl(methyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione
Formula:	C11 H13 N3 O3
SMILES:	CN(CC1=NC(=O)NC(=O)C1)Cc2occc2
InChi:	InChI=1S/C11H13N3O3/c1-14(7-9-3-2-4-17-9)6-8-5-10(15)13-11(16)12-8/h2-4H,5-7H2,1H3,(H,13,15,16)
Definition date:	2020-04-14
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	6-[[furan-2-ylmethyl(methyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione

P0N

P0N
Name:	(2~{R})-2-(2-chlorophenyl)-5,5-dimethyl-morpholine
Formula:	C12 H16 Cl N O
SMILES:	CC1(C)CO[CH](CN1)c2ccccc2Cl
InChi:	InChI=1S/C12H16ClNO/c1-12(2)8-15-11(7-14-12)9-5-3-4-6-10(9)13/h3-6,11,14H,7-8H2,1-2H3/t11-/m0/s1
Definition date:	2020-04-14
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	(2~{R})-2-(2-chlorophenyl)-5,5-dimethyl-morpholine

P0Q

P0Q
Name:	(2~{R},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine
Formula:	C13 H18 Cl N O
SMILES:	C[CH]1NC(C)(C)CO[CH]1c2cccc(Cl)c2
InChi:	InChI=1S/C13H18ClNO/c1-9-12(16-8-13(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,12,15H,8H2,1-3H3/t9-,12+/m1/s1
Definition date:	2020-04-14
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	(2~{R},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine

P0W

P0W
Name:	6-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione
Formula:	C16 H17 N5 O2
SMILES:	CN(CC1=CC(=O)NC(=O)N1)Cc2ccn(n2)c3ccccc3
InChi:	InChI=1S/C16H17N5O2/c1-20(11-13-9-15(22)18-16(23)17-13)10-12-7-8-21(19-12)14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H2,17,18,22,23)
Definition date:	2020-04-14
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	6-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione

P0Z

P0Z
Name:	3-[(2~{R})-5,5-dimethyl-2-phenyl-morpholin-4-yl]-~{N}-(methylcarbamoyl)propanamide
Formula:	C17 H25 N3 O3
SMILES:	CNC(=O)NC(=O)CCN1C[CH](OCC1(C)C)c2ccccc2
InChi:	InChI=1S/C17H25N3O3/c1-17(2)12-23-14(13-7-5-4-6-8-13)11-20(17)10-9-15(21)19-16(22)18-3/h4-8,14H,9-12H2,1-3H3,(H2,18,19,21,22)/t14-/m0/s1
Definition date:	2020-04-14
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	3-[(2~{R})-5,5-dimethyl-2-phenyl-morpholin-4-yl]-~{N}-(methylcarbamoyl)propanamide

E60

E60
Name:	2-sulfanylidene-1,3-thiazolidin-4-one
Formula:	C3 H3 N O S2
SMILES:	O=C1CSC(=S)N1
InChi:	InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
Definition date:	2019-10-24
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	2-sulfanylidene-1,3-thiazolidin-4-one

F1R

F1R
Name:	N4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
Formula:	C21 H23 Cl N8 O
SMILES:	COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc4nc(N)nc(N)n4)c2c1
InChi:	InChI=1S/C21H23ClN8O/c1-31-13-5-7-16-15(11-13)18(14-6-4-12(22)10-17(14)27-16)25-8-2-3-9-26-21-29-19(23)28-20(24)30-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,25,27)(H5,23,24,26,28,29,30)
Definition date:	2020-03-12
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	~{N}4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine

F7C

F7C
Name:	(2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid
Formula:	C4 H4 O6
SMILES:	O[CH](C(O)=O)C(=O)C(O)=O
InChi:	InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1
Definition date:	2020-04-06
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	(2~{S})-2-oxidanyl-3-oxidanylidene-butanedioic acid

F7F

F7F
Name:	3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
Formula:	C17 H21 N4 O10 P
SMILES:	Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)[C]34ON4c2cc1C
InChi:	InChI=1S/C17H21N4O10P/c1-7-3-9-10(4-8(7)2)21-17(31-21)14(18-16(26)19-15(17)25)20(9)5-11(22)13(24)12(23)6-30-32(27,28)29/h3-4,11-13,22-24H,5-6H2,1-2H3,(H,19,25,26)(H2,27,28,29)/t11-,12+,13-,17+,21+/m1/s1
Definition date:	2020-04-06
Last modified:	2020-07-10
Release date:	2020-07-15

D8L

D8L
Name:	(2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid
Formula:	C12 H13 N O2 S
SMILES:	CS[CH](Cc1c[nH]c2ccccc12)C(O)=O
InChi:	InChI=1S/C12H13NO2S/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)/t11-/m1/s1
Definition date:	2019-07-19
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	(2~{R})-3-(1~{H}-indol-3-yl)-2-methylsulfanyl-propanoic acid

NDQ

NDQ
Name:	2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Formula:	C12 H19 N4 O8 P2 S
SMILES:	COc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
InChi:	InChI=1S/C12H18N4O8P2S/c1-8-10(3-4-23-26(20,21)24-25(17,18)19)27-7-16(8)6-9-5-14-12(22-2)15-11(9)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
Definition date:	2019-11-26
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

UCV

UCV
Name:	1-[(2~{S})-2-azanyl-3-methyl-butyl]urea
Formula:	C6 H15 N3 O
SMILES:	CC(C)[CH](N)CNC(N)=O
InChi:	InChI=1S/C6H15N3O/c1-4(2)5(7)3-9-6(8)10/h4-5H,3,7H2,1-2H3,(H3,8,9,10)/t5-/m1/s1
Definition date:	2018-08-22
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	1-[(2~{S})-2-azanyl-3-methyl-butyl]urea

RVY

RVY
Name:	(5S)-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
Formula:	C14 H14 N4 O2
SMILES:	n2(c1ccccc1)cc(nn2)CC3(C(CC(N3)=O)=O)C
InChi:	InChI=1S/C14H14N4O2/c1-14(12(19)7-13(20)15-14)8-10-9-18(17-16-10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,15,20)/t14-/m0/s1
Definition date:	2020-02-27
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(5S)-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione

RW7

RW7
Name:	(3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
Formula:	C14 H18 N2 O2
SMILES:	N2c1ccccc1C(=O)N(C)C(C)(CCC)C2=O
InChi:	InChI=1S/C14H18N2O2/c1-4-9-14(2)13(18)15-11-8-6-5-7-10(11)12(17)16(14)3/h5-8H,4,9H2,1-3H3,(H,15,18)/t14-/m0/s1
Definition date:	2020-02-27
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

RWA

RWA
Name:	(5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione
Formula:	C16 H18 N4 O2
SMILES:	n3n(c1ccccc1)cc(CC2(NC(=O)C(C2=O)(C)C)C)n3
InChi:	InChI=1S/C16H18N4O2/c1-15(2)13(21)16(3,17-14(15)22)9-11-10-20(19-18-11)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,17,22)/t16-/m1/s1
Definition date:	2020-02-27
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(5R)-3,3,5-trimethyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2,4-dione

RWD

RWD
Name:	(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one
Formula:	C14 H16 N4 O2
SMILES:	n1(cc(nn1)CC2(C)NC(CC2O)=O)c3ccccc3
InChi:	InChI=1S/C14H16N4O2/c1-14(12(19)7-13(20)15-14)8-10-9-18(17-16-10)11-5-3-2-4-6-11/h2-6,9,12,19H,7-8H2,1H3,(H,15,20)/t12-,14+/m0/s1
Definition date:	2020-02-27
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one

GTH

GTH
Name:	3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO-GLUCOPYRANOSIDE]
Formula:	C18 H32 N2 O13
SMILES:	O=C(O)C(N)C(OC2OC(C(O)C(OC1OC(C(O)C(O)C1O)CO)C2NC(=O)C)CO)C
InChi:	InChI=1S/C18H32N2O13/c1-5(9(19)16(28)29)30-17-10(20-6(2)23)15(12(25)8(4-22)31-17)33-18-14(27)13(26)11(24)7(3-21)32-18/h5,7-15,17-18,21-22,24-27H,3-4,19H2,1-2H3,(H,20,23)(H,28,29)/t5-,7-,8-,9+,10-,11+,12+,13+,14-,15-,17-,18+/m1/s1
Synonyms:	GLYCOSYLATED THREONINE
Definition date:	1999-07-08
Last modified:	2020-07-03
Identifier:	(2S,3R)-3-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)

RWG

RWG
Name:	(5R)-5-{[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-dione
Formula:	C14 H13 F N4 O2
SMILES:	n2nn(c1ccc(F)cc1)cc2CC3(C)NC(=O)CC3=O
InChi:	InChI=1S/C14H13FN4O2/c1-14(12(20)6-13(21)16-14)7-10-8-19(18-17-10)11-4-2-9(15)3-5-11/h2-5,8H,6-7H2,1H3,(H,16,21)/t14-/m1/s1
Definition date:	2020-02-27
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(5R)-5-{[1-(4-fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methylpyrrolidine-2,4-dione

RWM

RWM
Name:	(5S)-5-methyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2,4-dione
Formula:	C15 H14 N2 O3
SMILES:	n2c(cc(CC1(C)NC(CC1=O)=O)o2)c3ccccc3
InChi:	InChI=1S/C15H14N2O3/c1-15(13(18)8-14(19)16-15)9-11-7-12(17-20-11)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,19)/t15-/m0/s1
Definition date:	2020-02-27
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	(5S)-5-methyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2,4-dione

NG5

NG5
Name:	~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
Formula:	C28 H24 F N7 O2
SMILES:	CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6F
InChi:	InChI=1S/C28H24FN7O2/c1-2-38-19-9-10-23(32-16-19)27-35-34-26(36(27)24-8-4-3-6-21(24)29)17-14-18(15-17)33-28(37)20-11-13-30-22-7-5-12-31-25(20)22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18-
Definition date:	2019-11-29
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide

NW2

NW2
Name:	2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid
Formula:	C27 H29 N O5
SMILES:	COc1cccc(C(O)=O)c1OCCc2cc(cc(c2)c3ccc4OC[CH](N)c4c3)C(C)C
InChi:	InChI=1S/C27H29NO5/c1-16(2)19-11-17(9-10-32-26-21(27(29)30)5-4-6-25(26)31-3)12-20(13-19)18-7-8-24-22(14-18)23(28)15-33-24/h4-8,11-14,16,23H,9-10,15,28H2,1-3H3,(H,29,30)/t23-/m1/s1
Definition date:	2019-12-20
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid

NW5

NW5
Name:	2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid
Formula:	C27 H26 N2 O4
SMILES:	CC(C)(C#N)c1cc(COc2ccccc2CC(O)=O)cc(c1)c3ccc4OC[CH](N)c4c3
InChi:	InChI=1S/C27H26N2O4/c1-27(2,16-28)21-10-17(14-32-24-6-4-3-5-19(24)13-26(30)31)9-20(11-21)18-7-8-25-22(12-18)23(29)15-33-25/h3-12,23H,13-15,29H2,1-2H3,(H,30,31)/t23-/m1/s1
Definition date:	2019-12-20
Last modified:	2020-07-03
Release date:	2020-07-08
Identifier:	2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid

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