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T38

T38
Name:	2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE
Formula:	C13 H21 N2 O10 P
SMILES:	P(=O)(O)(O)OCC1OC(C(C1O)OCOCC)N2C(=O)NC(=O)C(C)=C2
InChi:	InChI=1S/C13H21N2O10P/c1-3-22-6-23-10-9(16)8(5-24-26(19,20)21)25-12(10)15-4-7(2)11(17)14-13(15)18/h4,8-10,12,16H,3,5-6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
Definition date:	1998-07-29
Last modified:	2018-03-14
Identifier:	2'-O-(ethoxymethyl)-5-methyluridine 5'-(dihydrogen phosphate)

T41

T41
Name:	1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-MONOPHOSPHATE
Formula:	C11 H17 N2 O9 P
SMILES:	N1(C(NC(C(C)=C1)=O)=O)C2C(OC)C(C(O2)COP(=O)(O)O)O
InChi:	InChI=1S/C11H17N2O9P/c1-5-3-13(11(16)12-9(5)15)10-8(20-2)7(14)6(22-10)4-21-23(17,18)19/h3,6-8,10,14H,4H2,1-2H3,(H,12,15,16)(H2,17,18,19)/t6-,7-,8+,10-/m1/s1
Definition date:	1995-10-15
Last modified:	2018-03-14
Identifier:	5-methyl-1-(2-O-methyl-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

6MZ

6MZ
Name:	N6-METHYLADENOSINE-5'-MONOPHOSPHATE
Formula:	C11 H16 N5 O7 P
SMILES:	c1nc2c(c(n1)NC)ncn2C3OC(COP(O)(=O)O)C(C3O)O
InChi:	InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
Definition date:	2007-03-21
Last modified:	2018-03-14
Identifier:	N-methyladenosine 5'-(dihydrogen phosphate)

B6G

B6G
Name:	(2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate
Formula:	C14 H21 N6 O8 P
SMILES:	C1(OC(C(C1O)O)OP(OC(=O)C(C(C)C)N)(O)=O)n2c3c(nc2)c(ncn3)N
InChi:	InChI=1S/C14H21N6O8P/c1-5(2)6(15)13(23)27-29(24,25)28-14-9(22)8(21)12(26-14)20-4-19-7-10(16)17-3-18-11(7)20/h3-6,8-9,12,14,21-22H,15H2,1-2H3,(H,24,25)(H2,16,17,18)/t6-,8+,9-,12+,14-/m0/s1
Definition date:	2017-08-01
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate

BJB

BJB
Name:	4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid
Formula:	C19 H15 Cl N2 O4 S2
SMILES:	OC(=O)CCCc1cc2cc(Cl)ccc2n1[S](=O)(=O)c3ccc4ncsc4c3
InChi:	InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
Definition date:	2017-10-06
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloranyl-indol-2-yl]butanoic acid

9YZ

9YZ
Name:	methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
Formula:	C13 H16 N2 O3
SMILES:	CCC(=O)N1CCN(C(=O)OC)c2ccccc12
InChi:	InChI=1S/C13H16N2O3/c1-3-12(16)14-8-9-15(13(17)18-2)11-7-5-4-6-10(11)14/h4-7H,3,8-9H2,1-2H3
Definition date:	2017-08-05
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate

AAK

AAK
Name:	~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
Formula:	C16 H22 N2 O3
SMILES:	CCC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12
InChi:	InChI=1S/C16H22N2O3/c1-5-14(19)17-10-11-18(15(20)21-16(2,3)4)13-9-7-6-8-12(13)17/h6-9H,5,10-11H2,1-4H3
Definition date:	2017-08-18
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate

ENJ

ENJ
Name:	(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid
Formula:	C12 H16 N O11 P S3
SMILES:	O=C(C1=CN(C=C(C=S)C1S(=O)(=O)O)C2OC(C(C2O)O)COP(O)(O)=O)S
InChi:	InChI=1S/C12H16NO11PS3/c14-8-7(3-23-25(17,18)19)24-11(9(8)15)13-1-5(4-26)10(28(20,21)22)6(2-13)12(16)27/h1-2,4,7-11,14-15H,3H2,(H,16,27)(H2,17,18,19)(H,20,21,22)/t7-,8-,9-,10-,11-/m1/s1
Definition date:	2018-01-23
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid

8TE

8TE
Name:	p-Methylphosphonatocalix[4]arene
Formula:	C32 H36 O16 P4
SMILES:	Oc1c2Cc3cc(C[P](O)(O)=O)cc(Cc4cc(C[P](O)(O)=O)cc(Cc5cc(C[P](O)(O)=O)cc(Cc1cc(C[P](O)(O)=O)c2)c5O)c4O)c3O
InChi:	InChI=1S/C32H36O16P4/c33-29-21-1-17(13-49(37,38)39)2-22(29)10-24-5-19(15-51(43,44)45)6-27(31(24)35)12-28-8-20(16-52(46,47)48)7-26(32(28)36)11-25-4-18(14-50(40,41)42)3-23(9-21)30(25)34/h1-8,33-36H,9-16H2,(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)
Definition date:	2017-03-07
Last modified:	2018-03-09
Release date:	2018-03-14

8VM

8VM
Name:	5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide
Formula:	C25 H35 N5 O3 S
SMILES:	C(c2c(cc(C(c1ccc(c(c1)C)OCC(C(C)(C)C)O)(CC)CC)s2)C)(Nc3nnnn3)=O
InChi:	InChI=1S/C25H35N5O3S/c1-8-25(9-2,17-10-11-18(15(3)12-17)33-14-19(31)24(5,6)7)20-13-16(4)21(34-20)22(32)26-23-27-29-30-28-23/h10-13,19,31H,8-9,14H2,1-7H3,(H2,26,27,28,29,30,32)/t19-/m1/s1
Definition date:	2017-03-07
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide

8Z4

8Z4
Name:	(4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-
Formula:	C29 H33 N3 O4
SMILES:	COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[CH](O)C3)C4=NN(C(C)C)C(=O)[CH]5CC=CC[CH]45
InChi:	InChI=1S/C29H33N3O4/c1-18(2)32-29(35)24-7-5-4-6-23(24)27(30-32)21-12-13-26(36-3)25(16-21)19-8-10-20(11-9-19)28(34)31-15-14-22(33)17-31/h4-5,8-13,16,18,22-24,33H,6-7,14-15,17H2,1-3H3/t22-,23+,24-/m1/s1
Definition date:	2016-06-06
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(4aS,8aR)-4-[4-methoxy-3-[4-[(3R)-3-oxidanylpyrrolidin-1-yl]carbonylphenyl]phenyl]-2-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-one

8ZV

8ZV
Name:	2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
Formula:	C28 H38 N2 O9 S
SMILES:	C(CNC(c1cc(cc(OCCOC)c1)OCCOC)=O)OC(C2CCCCN2S(Cc3ccccc3)(=O)=O)=O
InChi:	InChI=1S/C28H38N2O9S/c1-35-14-16-37-24-18-23(19-25(20-24)38-17-15-36-2)27(31)29-11-13-39-28(32)26-10-6-7-12-30(26)40(33,34)21-22-8-4-3-5-9-22/h3-5,8-9,18-20,26H,6-7,10-17,21H2,1-2H3,(H,29,31)/t26-/m0/s1
Definition date:	2017-03-23
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate

908

908
Name:	4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
Formula:	C27 H30 N4 O4
SMILES:	COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34
InChi:	InChI=1S/C27H30N4O4/c1-16(2)31-27(34)21-7-5-4-6-20(21)25(30-31)19-12-13-23(35-3)22(14-19)17-8-10-18(11-9-17)26(33)29-15-24(28)32/h4-5,8-14,16,20-21H,6-7,15H2,1-3H3,(H2,28,32)(H,29,33)/t20-,21+/m0/s1
Definition date:	2016-06-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide

92H

92H
Name:	~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
Formula:	C30 H37 N3 O
SMILES:	CN(C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
InChi:	InChI=1S/C30H37N3O/c1-31(2)16-17-33(30(34)28-14-13-24-9-3-4-10-25(24)18-28)22-23-8-7-15-32(21-23)29-19-26-11-5-6-12-27(26)20-29/h3-6,9-14,18,23,29H,7-8,15-17,19-22H2,1-2H3/t23-/m1/s1
Definition date:	2017-04-07
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide

9A8

9A8
Name:	2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one
Formula:	C17 H16 N2 O2
SMILES:	CC(C)Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C17H16N2O2/c1-11(2)21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h3-11H,1-2H3,(H,18,19,20)
Definition date:	2017-05-02
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one

9AN

9AN
Name:	2-(3-hydroxyphenyl)-3~{H}-quinazolin-4-one
Formula:	C14 H10 N2 O2
SMILES:	Oc1cccc(c1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C14H10N2O2/c17-10-5-3-4-9(8-10)13-15-12-7-2-1-6-11(12)14(18)16-13/h1-8,17H,(H,15,16,18)
Definition date:	2017-05-04
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(3-hydroxyphenyl)-3~{H}-quinazolin-4-one

9AQ

9AQ
Name:	2-(4-ethoxyphenyl)-3~{H}-quinazolin-4-one
Formula:	C16 H14 N2 O2
SMILES:	CCOc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C16H14N2O2/c1-2-20-12-9-7-11(8-10-12)15-17-14-6-4-3-5-13(14)16(19)18-15/h3-10H,2H2,1H3,(H,17,18,19)
Definition date:	2017-05-04
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(4-ethoxyphenyl)-3~{H}-quinazolin-4-one

9AW

9AW
Name:	2-(4-pyridin-2-ylphenyl)-3~{H}-quinazolin-4-one
Formula:	C19 H13 N3 O
SMILES:	O=C1NC(=Nc2ccccc12)c3ccc(cc3)c4ccccn4
InChi:	InChI=1S/C19H13N3O/c23-19-15-5-1-2-7-17(15)21-18(22-19)14-10-8-13(9-11-14)16-6-3-4-12-20-16/h1-12H,(H,21,22,23)
Definition date:	2017-05-04
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(4-pyridin-2-ylphenyl)-3~{H}-quinazolin-4-one

9AX

9AX
Name:	(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
Formula:	C20 H36 O7 P2
SMILES:	O=P(O)(OP(=O)(O)O)OC[C@H]=C(CCC2(C)C(CC=C1C(C)(C)CCCC12)C)C
InChi:	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1
Definition date:	2018-02-26
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate

9B2

9B2
Name:	2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one
Formula:	C19 H19 N3 O
SMILES:	O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4
InChi:	InChI=1S/C19H19N3O/c23-19-16-6-2-3-7-17(16)20-18(21-19)14-8-10-15(11-9-14)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-13H2,(H,20,21,23)
Definition date:	2017-05-04
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one

9C8

9C8
Name:	2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one
Formula:	C18 H19 N3 O
SMILES:	CCN(CC)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C18H19N3O/c1-3-21(4-2)14-11-9-13(10-12-14)17-19-16-8-6-5-7-15(16)18(22)20-17/h5-12H,3-4H2,1-2H3,(H,19,20,22)
Definition date:	2017-05-05
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one

9CB

9CB
Name:	7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one
Formula:	C17 H16 Cl N3 O2
SMILES:	CN(CCO)c1ccc(cc1)C2=Nc3cc(Cl)ccc3C(=O)N2
InChi:	InChI=1S/C17H16ClN3O2/c1-21(8-9-22)13-5-2-11(3-6-13)16-19-15-10-12(18)4-7-14(15)17(23)20-16/h2-7,10,22H,8-9H2,1H3,(H,19,20,23)
Definition date:	2017-05-05
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one

9FG

9FG
Name:	5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
Formula:	C12 H9 F N2 O
SMILES:	C(c1n(c(cc1)c2c(F)cc(cc2)O)C)#N
InChi:	InChI=1S/C12H9FN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3
Definition date:	2017-05-04
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile

CVA

CVA
Name:	2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide
Formula:	C33 H40 N4 O5
SMILES:	COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
InChi:	InChI=1S/C33H40N4O5/c1-42-29-17-16-24(20-28(29)22-12-14-23(15-13-22)32(40)35-21-30(39)34-18-19-38)31-26-10-6-7-11-27(26)33(41)37(36-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25-27,38H,2-5,8-11,18-19,21H2,1H3,(H,34,39)(H,35,40)/t26-,27+/m0/s1
Definition date:	2016-06-09
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	4-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-hydroxyethylamino)-2-oxidanylidene-ethyl]benzamide

CVL

CVL
Name:	5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
Formula:	C26 H32 N6 O4
SMILES:	COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C
InChi:	InChI=1S/C26H32N6O4/c1-17(2)32-25(33)26(3,4)23(29-32)19-10-13-21(34-5)22(16-19)36-15-7-6-14-35-20-11-8-18(9-12-20)24-27-30-31-28-24/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,27,28,30,31)
Definition date:	2016-06-13
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one

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