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C6X

C6X
Name:	3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide
Formula:	C23 H18 N4 O2
SMILES:	CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncccc5C=C1c23
InChi:	InChI=1S/C23H18N4O2/c1-26-19-12-16-7-4-10-25-22(16)27(13-14-5-2-6-15(11-14)21(24)28)18-9-3-8-17(20(18)19)23(26)29/h2-12H,13H2,1H3,(H2,24,28)
Definition date:	2019-04-12
Last modified:	2020-02-21
Release date:	2020-02-26

C89

C89
Name:	1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one
Formula:	C28 H27 N5 O2
SMILES:	CN1CCN(CC1)C(=O)c2cccc(CN3c4cccc5C(=O)N(C)C(=Cc6cccnc36)c45)c2
InChi:	InChI=1S/C28H27N5O2/c1-30-12-14-32(15-13-30)27(34)21-7-3-6-19(16-21)18-33-23-10-4-9-22-25(23)24(31(2)28(22)35)17-20-8-5-11-29-26(20)33/h3-11,16-17H,12-15,18H2,1-2H3
Definition date:	2019-04-12
Last modified:	2020-02-21
Release date:	2020-02-26

CWL

CWL
Name:	(3R)-3-[(1R)-1-azanylethyl]nonanedioic acid
Formula:	C11 H21 N O4
SMILES:	C[CH](N)[CH](CCCCCC(O)=O)CC(O)=O
InChi:	InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1
Definition date:	2019-05-24
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	(3~{R})-3-[(1~{R})-1-azanylethyl]nonanedioic acid

O45

O45
Name:	2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid
Formula:	C6 H9 N O4
SMILES:	CC(=C)CONC(=O)C(O)=O
InChi:	InChI=1S/C6H9NO4/c1-4(2)3-11-7-5(8)6(9)10/h1,3H2,2H3,(H,7,8)(H,9,10)
Definition date:	2020-01-29
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid

E3U

E3U
Name:	(6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one
Formula:	C16 H12 O6
SMILES:	Oc1ccc2c(OC[C]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O
InChi:	InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m0/s1
Definition date:	2019-10-04
Last modified:	2020-02-21
Release date:	2020-02-26
Identifier:	(6~{a}~{R})-3,4,6~{a},10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one

HDW

HDW
Name:	(2~{S})-6-[2-(2-hydroxyethylsulfanyl)ethanoylamino]-2-[2-[2-[2-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[2-[2-[2-[4-[16-(2~{H}-1,2,3,4-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]ethanoylamino]pentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethanoylamino]hexanoic acid
Formula:	C53 H93 N11 O20 S2
SMILES:	OCCSCC(=O)NCCCC[CH](NC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CC[CH](NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C53H93N11O20S2/c65-28-35-85-39-50(72)54-25-15-14-17-40(51(73)74)58-48(70)37-83-33-32-82-30-27-56-45(67)23-21-41(52(75)76)57-46(68)24-22-42(53(77)78)59-49(71)38-84-34-31-81-29-26-55-44(66)20-16-36-86(79,80)62-47(69)19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-43-60-63-64-61-43/h40-42,65H,1-39H2,(H,54,72)(H,55,66)(H,56,67)(H,57,68)(H,58,70)(H,59,71)(H,62,69)(H,73,74)(H,75,76)(H,77,78)(H,60,61,63,64)/t40-,41+,42-/m0/s1
Definition date:	2019-01-31
Last modified:	2020-02-14
Release date:	2020-02-05
Identifier:	(2~{S})-6-[2-(2-hydroxyethylsulfanyl)ethanoylamino]-2-[2-[2-[2-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[2-[2-[2-[4-[16-(2~{H}-1,2,3,4-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]ethanoylamino]pentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethanoylamino]hexanoic 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

KUQ

KUQ
Name:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol
Formula:	C15 H18 N2 O5
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c[nH]c(n2)c3ccccc3
InChi:	InChI=1S/C15H18N2O5/c18-7-10-11(19)12(20)13(21)14(22-10)9-6-16-15(17-9)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2,(H,16,17)/t10-,11-,12+,13-,14+/m1/s1
Definition date:	2019-06-28
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol

KV5

KV5
Name:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol
Formula:	C19 H20 N2 O5
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c[nH]c(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C19H20N2O5/c22-9-14-15(23)16(24)17(25)18(26-14)13-8-20-19(21-13)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2,(H,20,21)/t14-,15-,16+,17-,18+/m1/s1
Definition date:	2019-06-29
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol

KVE

KVE
Name:	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol
Formula:	C19 H19 N O5 S
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2scc(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C19H19NO5S/c21-8-14-15(22)16(23)17(24)18(25-14)19-20-13(9-26-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,14-18,21-24H,8H2/t14-,15-,16+,17-,18-/m1/s1
Definition date:	2019-06-29
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol

KVH

KVH
Name:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol
Formula:	C19 H19 N O5 S
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2csc(n2)c3ccc4ccccc4c3
InChi:	InChI=1S/C19H19NO5S/c21-8-14-15(22)16(23)17(24)18(25-14)13-9-26-19(20-13)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,14-18,21-24H,8H2/t14-,15-,16+,17-,18+/m1/s1
Definition date:	2019-06-29
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol

KVN

KVN
Name:	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol
Formula:	C13 H16 N4 O5
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2nnc(n2)c3ccccc3
InChi:	InChI=1S/C13H16N4O5/c18-6-8-9(19)10(20)11(21)13(22-8)17-15-12(14-16-17)7-4-2-1-3-5-7/h1-5,8-11,13,18-21H,6H2/t8-,9-,10+,11-,13-/m1/s1
Definition date:	2019-07-01
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol

KVQ

KVQ
Name:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol
Formula:	C15 H17 N O5 S
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2csc(n2)c3ccccc3
InChi:	InChI=1S/C15H17NO5S/c17-6-10-11(18)12(19)13(20)14(21-10)9-7-22-15(16-9)8-4-2-1-3-5-8/h1-5,7,10-14,17-20H,6H2/t10-,11-,12+,13-,14+/m1/s1
Definition date:	2019-07-01
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol

KVW

KVW
Name:	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol
Formula:	C15 H17 N O5 S
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2scc(n2)c3ccccc3
InChi:	InChI=1S/C15H17NO5S/c17-6-10-11(18)12(19)13(20)14(21-10)15-16-9(7-22-15)8-4-2-1-3-5-8/h1-5,7,10-14,17-20H,6H2/t10-,11-,12+,13-,14-/m1/s1
Definition date:	2019-07-01
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol

LHH

LHH
Name:	[(2~{R},3~{R},4~{R},5~{R})-5-(4-acetamido-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C12 H18 N3 O9 P
SMILES:	CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)NC(C)=O
InChi:	InChI=1S/C12H18N3O9P/c1-6(16)13-8-3-4-15(12(18)14-8)11-10(22-2)9(17)7(24-11)5-23-25(19,20)21/h3-4,7,9-11,17H,5H2,1-2H3,(H2,19,20,21)(H,13,14,16,18)/t7-,9-,10-,11-/m1/s1
Definition date:	2019-08-15
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	[(2~{R},3~{R},4~{R},5~{R})-5-(4-acetamido-2-oxidanylidene-pyrimidin-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

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

LSE

LSE
Name:	2-(trimethylsilyl)ethyl 4-O-beta-D-galactopyranosyl-6-Se-methyl-6-seleno-beta-D-glucopyranoside
Formula:	C18 H36 O10 Se Si
SMILES:	O(C1C(OC(OCC[Si](C)(C)C)C(O)C1O)C[Se]C)C2OC(C(O)C(O)C2O)CO
InChi:	InChI=1S/C18H36O10SeSi/c1-29-8-10-16(28-18-14(23)12(21)11(20)9(7-19)26-18)13(22)15(24)17(27-10)25-5-6-30(2,3)4/h9-24H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+/m1/s1
Definition date:	2013-12-03
Last modified:	2020-02-14
Release date:	2014-11-05
Identifier:	2-(trimethylsilyl)ethyl 4-O-beta-D-galactopyranosyl-6-Se-methyl-6-seleno-beta-D-glucopyranoside

LCT

LCT
Name:	N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
Formula:	C10 H8 N4 O3 S
SMILES:	O=C(Nc1nnc(s1)c2ccc([N+]([O-])=O)cc2)C
InChi:	InChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15)
Definition date:	2013-07-24
Last modified:	2020-02-14
Release date:	2014-11-05
Identifier:	N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide

H92

H92
Name:	4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide
Formula:	C18 H18 F N3 O
SMILES:	NC(=O)c1ccc(cc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
InChi:	InChI=1S/C18H18FN3O/c19-17-15(10-1-3-11(4-2-10)18(20)23)7-12(9-21-17)14-8-13-5-6-16(14)22-13/h1-4,7,9,13-14,16,22H,5-6,8H2,(H2,20,23)/t13-,14+,16+/m0/s1
Definition date:	2019-01-30
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide

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

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