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LW9
LW9
Name:3-ethylheptane
Formula:C9 H20
SMILES:CCCCC(CC)CC
InChi:InChI=1S/C9H20/c1-4-7-8-9(5-2)6-3/h9H,4-8H2,1-3H3
Definition date:2019-03-05
Last modified:2020-02-21
Release date:2020-02-26
Identifier:3-ethylheptane
N6W
N6W
Name:benzo[b][1]benzazepine-11-carboxamide
Formula:C15 H12 N2 O
SMILES:NC(=O)N1c2ccccc2C=Cc3ccccc13
InChi:InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
Definition date:2019-11-14
Last modified:2020-02-21
Release date:2020-02-26
Identifier:benzo[b][1]benzazepine-11-carboxamide
SHN
SHN
Name:3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
Formula:C42 H46 N4 O16
SMILES:C4(C)(c5cc1nc(c(c1CC(O)=O)CCC(O)=O)cc2C(=C(c(n2)cc3nc(C(C)(C3CCC(=O)O)CC(O)=O)cc(C4CCC(O)=O)n5)CC(O)=O)CCC(=O)O)CC(O)=O
InChi:InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23?,24?,41-,42-/m0/s1
Definition date:2019-06-20
Last modified:2020-02-21
Release date:2020-02-26
Identifier:3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
QX1
QX1
Name:3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:C26 H30 N6 O2
SMILES:c24c(c1ccc(c(c1)OC)OC)cnn2c(c(c3ccccc3)c(n4)NC5CCN(C)CC5)N
InChi:InChI=1S/C26H30N6O2/c1-31-13-11-19(12-14-31)29-25-23(17-7-5-4-6-8-17)24(27)32-26(30-25)20(16-28-32)18-9-10-21(33-2)22(15-18)34-3/h4-10,15-16,19H,11-14,27H2,1-3H3,(H,29,30)
Definition date:2020-01-10
Last modified:2020-02-21
Release date:2020-02-26
Identifier:3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
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
BKR
BKR
Name:Deacetyltaxol
Formula:C45 H49 N O13
SMILES:O=C(NC(C(O)C(OC3C(C)=C4C(C(C2(C(O)CC1OCC1(OC(=O)C)C2C(C(C3)(C4(C)C)O)OC(c5ccccc5)=O)C)=O)O)=O)c6ccccc6)c7ccccc7
InChi:InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
Definition date:2019-02-14
Last modified:2020-02-21
Release date:2020-02-26
Identifier:(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(benzenecarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
RU3
RU3
Name:ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)
Formula:C2 H18 N8 O5 Ru2
SMILES:N[Ru](O[Ru](N)(N)(N)(N)OC=O)(N)(N)(N)OC=O
InChi:InChI=1S/2CH2O2.8H2N.O.2Ru/c2*2-1-3
Definition date:2019-11-26
Last modified:2020-02-21
Release date:2020-02-26
Identifier:ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)
MX8
MX8
Name:4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
Formula:C18 H28 N2 O4
SMILES:CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(=O)NO
InChi:InChI=1S/C18H28N2O4/c1-4-5-6-7-12-24-15-10-8-14(9-11-15)17(21)19-16(13(2)3)18(22)20-23/h8-11,13,16,23H,4-7,12H2,1-3H3,(H,19,21)(H,20,22)/t16-/m0/s1
Definition date:2019-10-28
Last modified:2020-02-21
Release date:2020-02-26
Identifier:4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
BOF
BOF
Name:(3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one
Formula:C23 H25 N5 O
SMILES:CN5c3c(cc(c1nnc(n1c2ccc(cc2)C)C)cc3)N(C4CC4)C(C)C5=O
InChi:InChI=1S/C23H25N5O/c1-14-5-8-19(9-6-14)28-16(3)24-25-22(28)17-7-12-20-21(13-17)27(18-10-11-18)15(2)23(29)26(20)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1
Definition date:2019-02-26
Last modified:2020-02-21
Release date:2020-02-26
Identifier:(3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one
BQ0
BQ0
Name:(3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one
Formula:C31 H39 N7 O2
SMILES:CC6N(C1CCCC1)c5cc(c3nc(C(=O)N2CCN(CC2)C)nn3c4c(C)cc(cc4)C)ccc5N(C6=O)C
InChi:InChI=1S/C31H39N7O2/c1-20-10-12-25(21(2)18-20)38-29(32-28(33-38)31(40)36-16-14-34(4)15-17-36)23-11-13-26-27(19-23)37(24-8-6-7-9-24)22(3)30(39)35(26)5/h10-13,18-19,22,24H,6-9,14-17H2,1-5H3/t22-/m1/s1
Definition date:2019-02-26
Last modified:2020-02-21
Release date:2020-02-26
Identifier:(3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one
BW6
BW6
Name:(3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one
Formula:C17 H19 N3 O
SMILES:C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]ccc4
InChi:InChI=1S/C17H19N3O/c1-11-17(21)19(2)15-8-5-12(14-4-3-9-18-14)10-16(15)20(11)13-6-7-13/h3-5,8-11,13,18H,6-7H2,1-2H3/t11-/m1/s1
Definition date:2019-03-14
Last modified:2020-02-21
Release date:2020-02-26
Identifier:(3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-2-yl)-3~{H}-quinoxalin-2-one
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
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
EN6
EN6
Name:N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
Formula:C24 H22 F3 N3 O3 S
SMILES:Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23
InChi:InChI=1S/C24H22F3N3O3S/c1-14-21(23(33)28-8-9-31)20(13-32)30(29-14)19-7-3-5-16-12-18(34-22(16)19)11-15-4-2-6-17(10-15)24(25,26)27/h2-7,10,12,31-32H,8-9,11,13H2,1H3,(H,28,33)
Definition date:2020-01-16
Last modified:2020-02-21
Release date:2020-02-26
Identifier:~{N}-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
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
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
LEB
LEB
Name:1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine
Formula:C16 H14 Br F3 N2
SMILES:CNCc1ccc2n(CC(F)(F)F)c3cc(Br)ccc3c2c1
InChi:InChI=1S/C16H14BrF3N2/c1-21-8-10-2-5-14-13(6-10)12-4-3-11(17)7-15(12)22(14)9-16(18,19)20/h2-7,21H,8-9H2,1H3
Definition date:2019-08-09
Last modified:2020-02-14
Release date:2020-02-19
Identifier:1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine
LEK
LEK
Name:1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine
Formula:C19 H19 N3 S
SMILES:CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4
InChi:InChI=1S/C19H19N3S/c1-3-22-18-7-4-13(10-20-2)8-16(18)15-6-5-14(9-19(15)22)17-11-23-12-21-17/h4-9,11-12,20H,3,10H2,1-2H3
Definition date:2019-08-09
Last modified:2020-02-14
Release date:2020-02-19
Identifier:1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine
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
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

227344

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