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98Z
98Z
表記:1~{H}-indole-3-carbonitrile
組成式:C9 H6 N2
SMILES:N#Cc1c[nH]c2ccccc12
InChi:InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H
定義日:2017-04-28
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:1~{H}-indole-3-carbonitrile
HVO
HVO
表記:1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone
組成式:C18 H20 O3
SMILES:CC(=O)c1ccc(Oc2ccc(O)c(c2)C(C)(C)C)cc1
InChi:InChI=1S/C18H20O3/c1-12(19)13-5-7-14(8-6-13)21-15-9-10-17(20)16(11-15)18(2,3)4/h5-11,20H,1-4H3
別名:1-[4-(3-tert-Butyl-4-hydroxyphenoxy)phenyl]ethan-1-one
定義日:2021-02-10
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:1-[4-(3-~{tert}-butyl-4-oxidanyl-phenoxy)phenyl]ethanone
HZC
HZC
表記:[(1S,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]methanamine
組成式:C11 H23 N
SMILES:CC(C)[CH]1CC[CH](C)C[CH]1CN
InChi:InChI=1S/C11H23N/c1-8(2)11-5-4-9(3)6-10(11)7-12/h8-11H,4-7,12H2,1-3H3/t9-,10-,11+/m1/s1
定義日:2021-02-26
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:[(1~{S},2~{S},5~{R})-5-methyl-2-propan-2-yl-cyclohexyl]methanamine
HZL
HZL
表記:[(2S)-3-[2-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-oxidanyl-phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate
組成式:C61 H104 N O8 P
SMILES:CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C61H104NO8P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-59(63)67-52-57(70-60(64)44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)53-69-71(65,66)68-51-50-62-49-47-55(4)41-38-40-54(3)45-46-58-56(5)42-39-48-61(58,6)7/h22-25,38,40-41,45-47,49,57H,8-21,26-37,39,42-44,48,50-53H2,1-7H3,(H,65,66)/b24-22-,25-23-,41-38+,46-45+,54-40+,55-47+,62-49+/t57-/m0/s1
定義日:2021-03-03
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:[(2~{S})-3-[2-[(~{E})-[(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]ethoxy-oxidanyl-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
J3L
J3L
表記:(2S)-3-methyl-2-[[(2S,4R)-1-methyl-4-[(2E,4E)-octa-2,4-dienoyl]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]methyl]-2-oxidanyl-butanoic acid
組成式:C19 H27 N O6
SMILES:CCCC=CC=CC(=O)[CH]1C(=O)[CH](C[C](O)(C(C)C)C(O)=O)N(C)C1=O
InChi:InChI=1S/C19H27NO6/c1-5-6-7-8-9-10-14(21)15-16(22)13(20(4)17(15)23)11-19(26,12(2)3)18(24)25/h7-10,12-13,15,26H,5-6,11H2,1-4H3,(H,24,25)/b8-7+,10-9+/t13-,15+,19-/m0/s1
定義日:2021-03-31
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:(2~{S})-3-methyl-2-[[(2~{S},4~{R})-1-methyl-4-[(2~{E},4~{E})-octa-2,4-dienoyl]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]methyl]-2-oxidanyl-butanoic acid
J86
J86
表記:[(1S)-1-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]ethyl]phosphonic acid
組成式:C11 H13 Br N3 O5 P
SMILES:C[CH](NCc1cc(Br)cc2NC(=O)C(=O)Nc12)[P](O)(O)=O
InChi:InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/t5-/m0/s1
定義日:2021-04-23
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:[(1~{S})-1-[[7-bromanyl-2,3-bis(oxidanylidene)-1,4-dihydroquinoxalin-5-yl]methylamino]ethyl]phosphonic acid
JHB
JHB
表記:7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one
組成式:C24 H17 Cl F3 N O2
SMILES:CC1=C(Nc2cc(Cl)ccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:InChI=1S/C24H17ClF3NO2/c1-14-22(29-21-13-18(25)8-11-20(21)23(14)30)17-6-2-15(3-7-17)12-16-4-9-19(10-5-16)31-24(26,27)28/h2-11,13H,12H2,1H3,(H,29,30)
定義日:2019-02-25
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:7-chloranyl-3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one
JHE
JHE
表記:3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one
組成式:C24 H18 F3 N O3
SMILES:CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:InChI=1S/C24H18F3NO3/c1-15-22(28(30)21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)31-24(25,26)27/h2-13,30H,14H2,1H3
定義日:2019-02-25
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one
TDB
TDB
表記:6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL
組成式:C9 H13 B N2 O3 S2
SMILES:O=S(=O)(N1N=Cc2sc(cc2B1O)C)CCC
InChi:InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
別名:Diazaborine
定義日:1999-07-08
最終更新日:2021-06-23
識別子（ID）:6-methyl-2-(propylsulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1(2H)-ol
WG1
WG1
表記:6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
組成式:C20 H27 F2 N5 O4 S
SMILES:c2nc(NC1CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(C)O)=O)C(F)F
InChi:InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1
定義日:2020-10-27
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Y36
Y36
表記:N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
組成式:C29 H30 N6 O3 S
SMILES:c2(cc(C1=CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4)(c5ncccc5)C)NS(CC)(=O)=O
InChi:InChI=1S/C29H30N6O3S/c1-5-39(37,38)33-23-16-20(21-17-24(30-3)28(36)34(4)19-21)18-25-22(23)12-15-35(25)29(2,26-10-6-8-13-31-26)27-11-7-9-14-32-27/h6-19,30,33H,5H2,1-4H3
定義日:2020-07-30
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
YV4
YV4
表記:(3S)-3-aminopyrrolidin-2-one
組成式:C4 H8 N2 O
SMILES:O=C1NCCC1N
InChi:InChI=1S/C4H8N2O/c5-3-1-2-6-4(3)7/h3H,1-2,5H2,(H,6,7)/t3-/m0/s1
定義日:2021-04-01
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(3S)-3-aminopyrrolidin-2-one
NL3
NL3
表記:3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid
組成式:C21 H14 Cl N3 O2 S
SMILES:O=C(O)c1cc(n[NH]1)Cn1ccc2ccc(cc21)c1cc2cccc(Cl)c2s1
InChi:InChI=1S/C21H14ClN3O2S/c22-16-3-1-2-14-9-19(28-20(14)16)13-5-4-12-6-7-25(18(12)8-13)11-15-10-17(21(26)27)24-23-15/h1-10H,11H2,(H,23,24)(H,26,27)
定義日:2021-04-05
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid
YXA
YXA
表記:5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
組成式:C15 H12 Br N O3
SMILES:OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C
InChi:InChI=1S/C15H12BrNO3/c1-9-13(15(18)19)7-12(20-9)8-17-5-4-10-2-3-11(16)6-14(10)17/h2-7H,8H2,1H3,(H,18,19)
定義日:2021-04-05
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
XEA
XEA
表記:(3R)-1,2-oxazolidine-3-carbonitrile
組成式:C4 H6 N2 O
SMILES:N#CC1NOCC1
InChi:InChI=1S/C4H6N2O/c5-3-4-1-2-7-6-4/h4,6H,1-2H2
定義日:2020-12-14
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(3R)-1,2-oxazolidine-3-carbonitrile
XFV
XFV
表記:1lambda~6~-thietane-1,1-dione
組成式:C3 H6 O2 S
SMILES:O=S1(CCC1)=O
InChi:InChI=1S/C3H6O2S/c4-6(5)2-1-3-6/h1-3H2
定義日:2020-12-16
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:1lambda~6~-thietane-1,1-dione
XGJ
XGJ
表記:(3S)-1,2,4-triazolidin-3-amine
組成式:C2 H8 N4
SMILES:NC1NNCN1
InChi:InChI=1S/C2H8N4/c3-2-4-1-5-6-2/h2,4-6H,1,3H2/t2-/m1/s1
定義日:2020-12-16
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(3S)-1,2,4-triazolidin-3-amine
XGS
XGS
表記:1lambda~6~,2-thiazetidine-1,1-dione
組成式:C2 H5 N O2 S
SMILES:O=S1(NCC1)=O
InChi:InChI=1S/C2H5NO2S/c4-6(5)2-1-3-6/h3H,1-2H2
定義日:2020-12-16
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:1lambda~6~,2-thiazetidine-1,1-dione
XGV
XGV
表記:pyridazin-3-amine
組成式:C4 H5 N3
SMILES:Nc1nnccc1
InChi:InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)
定義日:2020-12-16
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:pyridazin-3-amine
XGY
XGY
表記:(4S)-1-methylimidazolidin-4-amine
組成式:C4 H11 N3
SMILES:CN1CC(NC1)N
InChi:InChI=1S/C4H11N3/c1-7-2-4(5)6-3-7/h4,6H,2-3,5H2,1H3/t4-/m0/s1
定義日:2020-12-16
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(4S)-1-methylimidazolidin-4-amine
XH1
XH1
表記:N-propan-2-ylurea
組成式:C4 H10 N2 O
SMILES:CC(C)NC(N)=O
InChi:InChI=1S/C4H10N2O/c1-3(2)6-4(5)7/h3H,1-2H3,(H3,5,6,7)
定義日:2020-12-16
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-propan-2-ylurea
XH4
XH4
表記:[(3R)-pyrazolidin-3-yl]methanol
組成式:C4 H10 N2 O
SMILES:OCC1NNCC1
InChi:InChI=1S/C4H10N2O/c7-3-4-1-2-5-6-4/h4-7H,1-3H2/t4-/m1/s1
定義日:2020-12-16
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:[(3R)-pyrazolidin-3-yl]methanol
XH7
XH7
表記:(3R)-thiolane-3-carboxylic acid
組成式:C5 H8 O2 S
SMILES:O=C(O)C1CSCC1
InChi:InChI=1S/C5H8O2S/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1
定義日:2020-12-16
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(3R)-thiolane-3-carboxylic acid
XHD
XHD
表記:2-cyanoacetamide
組成式:C3 H4 N2 O
SMILES:N#CCC(N)=O
InChi:InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
定義日:2020-12-16
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:2-cyanoacetamide
XHG
XHG
表記:1-[(2R)-oxolan-2-yl]methanamine
組成式:C5 H11 N O
SMILES:NCC1OCCC1
InChi:InChI=1S/C5H11NO/c6-4-5-2-1-3-7-5/h5H,1-4,6H2
定義日:2020-12-16
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:1-[(2R)-oxolan-2-yl]methanamine

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