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Q2D

Q2D
Name:	3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
Formula:	C25 H24 F I N6 O4 S2
SMILES:	c12ncnc(c1nc(n2CC3CN(CCC3)Cc4cccc(c4)S(F)(=O)=O)Sc6c(cc5c(OCO5)c6)I)N
InChi:	InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m1/s1
Definition date:	2019-09-10
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride

QA7

QA7
Name:	5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine
Formula:	C16 H22 N5 O9 P
SMILES:	CC(C)CC(C(=O)OP(OCC1OC(C(C1O)O)n3cnc2c(N)ncnc23)(=O)O)=O
InChi:	InChI=1S/C16H22N5O9P/c1-7(2)3-8(22)16(25)30-31(26,27)28-4-9-11(23)12(24)15(29-9)21-6-20-10-13(17)18-5-19-14(10)21/h5-7,9,11-12,15,23-24H,3-4H2,1-2H3,(H,26,27)(H2,17,18,19)/t9-,11-,12-,15-/m1/s1
Definition date:	2019-10-09
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine

1G3

1G3
Name:	(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
Formula:	C12 H20 N2 O2 S
SMILES:	O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN
InChi:	InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1
Definition date:	2013-01-22
Last modified:	2020-02-14
Release date:	2013-01-25
Identifier:	(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine

1HF

1HF
Name:	(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
Formula:	C16 H10 N4 O6 S2
SMILES:	O=S(=O)(O)c4ccc3c(C(=NN=C1/S/C(C(=O)N1)=Cc2occc2)/C(=O)N3)c4
InChi:	InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6-
Definition date:	2013-02-06
Last modified:	2020-02-14
Release date:	2013-02-22
Identifier:	(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid

SDB

SDB
Name:	(4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
Formula:	C7 H13 N3 O3
SMILES:	O=C(O)C1NC(=NCC1)C(N)CO
InChi:	InChI=1S/C7H13N3O3/c8-4(3-11)6-9-2-1-5(10-6)7(12)13/h4-5,11H,1-3,8H2,(H,9,10)(H,12,13)/t4-,5+/m1/s1
Definition date:	2008-12-20
Last modified:	2020-02-14
Identifier:	(4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid

J6B

J6B
Name:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Formula:	C27 H37 F N6 O4 S
SMILES:	CC(C)C[CH](NC(=O)c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[CH](N)[CH]5OC[CH](O)[CH]45
InChi:	InChI=1S/C27H37FN6O4S/c1-15(2)10-20(26(37)34-12-19(29)24-23(34)22(35)13-38-24)30-25(36)16-4-5-17(18(28)11-16)21-14-39-27(31-21)33-8-6-32(3)7-9-33/h4-5,11,14-15,19-20,22-24,35H,6-10,12-13,29H2,1-3H3,(H,30,36)/t19-,20+,22+,23-,24-/m1/s1
Definition date:	2019-02-01
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

BV0

BV0
Name:	6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide
Formula:	C24 H25 N6 O3
SMILES:	CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[CH]5CCCO5)c3N=C12
InChi:	InChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(20(25)30(22)14-17-7-4-10-33-17)23(31)27-13-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)/p+1/t17-/m1/s1
Definition date:	2019-03-08
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	6-azanyl-11-methyl-2-oxidanylidene-7-[[(2~{R})-oxolan-2-yl]methyl]-~{N}-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide

JPH

JPH
Name:	2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one
Formula:	C17 H17 N5 O3
SMILES:	CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1
InChi:	InChI=1S/C17H17N5O3/c1-11-8-17(23)19-16(18-11)4-5-22-10-13(20-21-22)12-2-3-14-15(9-12)25-7-6-24-14/h2-3,8-10H,4-7H2,1H3,(H,18,19,23)
Definition date:	2019-03-14
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one

JPK

JPK
Name:	2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide
Formula:	C21 H24 N4 O3
SMILES:	Cc1cccc(CC(=O)NCc2cc(O)n3nc(cc3n2)C4CCOCC4)c1
InChi:	InChI=1S/C21H24N4O3/c1-14-3-2-4-15(9-14)10-20(26)22-13-17-11-21(27)25-19(23-17)12-18(24-25)16-5-7-28-8-6-16/h2-4,9,11-12,16,27H,5-8,10,13H2,1H3,(H,22,26)
Definition date:	2019-03-15
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide

JXB

JXB
Name:	9-(4-azidobutyl)-8-bromanyl-purin-6-amine
Formula:	C9 H11 Br N8
SMILES:	Nc1ncnc2n(CCCCN=[N+]=[N-])c(Br)nc12
InChi:	InChI=1S/C9H11BrN8/c10-9-16-6-7(11)13-5-14-8(6)18(9)4-2-1-3-15-17-12/h5H,1-4H2,(H2,11,13,14)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	9-(4-azidobutyl)-8-bromanyl-purin-6-amine

JXE

JXE
Name:	8-bromanyl-9-(4-bromanylbutyl)purin-6-amine
Formula:	C9 H11 Br2 N5
SMILES:	Nc1ncnc2n(CCCCBr)c(Br)nc12
InChi:	InChI=1S/C9H11Br2N5/c10-3-1-2-4-16-8-6(15-9(16)11)7(12)13-5-14-8/h5H,1-4H2,(H2,12,13,14)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	8-bromanyl-9-(4-bromanylbutyl)purin-6-amine

JXH

JXH
Name:	8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine
Formula:	C10 H12 Br N5 O
SMILES:	Nc1ncnc2n([CH]3CCCCO3)c(Br)nc12
InChi:	InChI=1S/C10H12BrN5O/c11-10-15-7-8(12)13-5-14-9(7)16(10)6-3-1-2-4-17-6/h5-6H,1-4H2,(H2,12,13,14)/t6-/m1/s1
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine

JXK

JXK
Name:	9-(3-azanylpropyl)-8-bromanyl-purin-6-amine
Formula:	C8 H11 Br N6
SMILES:	NCCCn1c(Br)nc2c(N)ncnc12
InChi:	InChI=1S/C8H11BrN6/c9-8-14-5-6(11)12-4-13-7(5)15(8)3-1-2-10/h4H,1-3,10H2,(H2,11,12,13)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	9-(3-azanylpropyl)-8-bromanyl-purin-6-amine

JXN

JXN
Name:	8-bromanyl-9-ethyl-purin-6-amine
Formula:	C7 H8 Br N5
SMILES:	CCn1c(Br)nc2c(N)ncnc12
InChi:	InChI=1S/C7H8BrN5/c1-2-13-6-4(12-7(13)8)5(9)10-3-11-6/h3H,2H2,1H3,(H2,9,10,11)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	8-bromanyl-9-ethyl-purin-6-amine

JXQ

JXQ
Name:	9-hex-5-ynylpurin-6-amine
Formula:	C11 H13 N5
SMILES:	Nc1ncnc2n(CCCCC#C)cnc12
InChi:	InChI=1S/C11H13N5/c1-2-3-4-5-6-16-8-15-9-10(12)13-7-14-11(9)16/h1,7-8H,3-6H2,(H2,12,13,14)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	9-hex-5-ynylpurin-6-amine

JXT

JXT
Name:	8-bromanyl-9-pent-4-ynyl-purin-6-amine
Formula:	C10 H10 Br N5
SMILES:	Nc1ncnc2n(CCCC#C)c(Br)nc12
InChi:	InChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h1,6H,3-5H2,(H2,12,13,14)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	8-bromanyl-9-pent-4-ynyl-purin-6-amine

JXW

JXW
Name:	9-(2-chloroethyl)-8-methyl-purin-6-amine
Formula:	C8 H10 Cl N5
SMILES:	Cc1nc2c(N)ncnc2n1CCCl
InChi:	InChI=1S/C8H10ClN5/c1-5-13-6-7(10)11-4-12-8(6)14(5)3-2-9/h4H,2-3H2,1H3,(H2,10,11,12)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	9-(2-chloroethyl)-8-methyl-purin-6-amine

JXZ

JXZ
Name:	2-(6-azanyl-8-methyl-purin-9-yl)ethanol
Formula:	C8 H11 N5 O
SMILES:	Cc1nc2c(N)ncnc2n1CCO
InChi:	InChI=1S/C8H11N5O/c1-5-12-6-7(9)10-4-11-8(6)13(5)2-3-14/h4,14H,2-3H2,1H3,(H2,9,10,11)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	2-(6-azanyl-8-methyl-purin-9-yl)ethanol

JY2

JY2
Name:	8-methyl-9-pent-4-ynyl-purin-6-amine
Formula:	C11 H13 N5
SMILES:	Cc1nc2c(N)ncnc2n1CCCC#C
InChi:	InChI=1S/C11H13N5/c1-3-4-5-6-16-8(2)15-9-10(12)13-7-14-11(9)16/h1,7H,4-6H2,2H3,(H2,12,13,14)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	8-methyl-9-pent-4-ynyl-purin-6-amine

JY5

JY5
Name:	3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol
Formula:	C13 H15 N5 O2
SMILES:	Nc1ncnc2n([CH]3CCCCO3)c(nc12)C#CCO
InChi:	InChI=1S/C13H15N5O2/c14-12-11-13(16-8-15-12)18(9(17-11)4-3-6-19)10-5-1-2-7-20-10/h8,10,19H,1-2,5-7H2,(H2,14,15,16)/t10-/m1/s1
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol

JY8

JY8
Name:	9-ethyl-8-methyl-purin-6-amine
Formula:	C8 H11 N5
SMILES:	CCn1c(C)nc2c(N)ncnc12
InChi:	InChI=1S/C8H11N5/c1-3-13-5(2)12-6-7(9)10-4-11-8(6)13/h4H,3H2,1-2H3,(H2,9,10,11)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	9-ethyl-8-methyl-purin-6-amine

JYB

JYB
Name:	9-ethyl-8-ethynyl-purin-6-amine
Formula:	C9 H9 N5
SMILES:	CCn1c(nc2c(N)ncnc12)C#C
InChi:	InChI=1S/C9H9N5/c1-3-6-13-7-8(10)11-5-12-9(7)14(6)4-2/h1,5H,4H2,2H3,(H2,10,11,12)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	9-ethyl-8-ethynyl-purin-6-amine

JYE

JYE
Name:	9-(3-azidopropyl)-8-bromanyl-purin-6-amine
Formula:	C8 H9 Br N8
SMILES:	Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12
InChi:	InChI=1S/C8H9BrN8/c9-8-15-5-6(10)12-4-13-7(5)17(8)3-1-2-14-16-11/h4H,1-3H2,(H2,10,12,13)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	9-(3-azidopropyl)-8-bromanyl-purin-6-amine

JYK

JYK
Name:	9-(2-azidoethyl)-8-bromanyl-purin-6-amine
Formula:	C7 H7 Br N8
SMILES:	Nc1ncnc2n(CCN=[N+]=[N-])c(Br)nc12
InChi:	InChI=1S/C7H7BrN8/c8-7-14-4-5(9)11-3-12-6(4)16(7)2-1-13-15-10/h3H,1-2H2,(H2,9,11,12)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	9-(2-azidoethyl)-8-bromanyl-purin-6-amine

JYN

JYN
Name:	9-(4-azidobutyl)purin-6-amine
Formula:	C9 H12 N8
SMILES:	Nc1ncnc2n(CCCCN=[N+]=[N-])cnc12
InChi:	InChI=1S/C9H12N8/c10-8-7-9(13-5-12-8)17(6-14-7)4-2-1-3-15-16-11/h5-6H,1-4H2,(H2,10,12,13)
Definition date:	2019-04-11
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	9-(4-azidobutyl)purin-6-amine

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