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XHJ
XHJ
表記:(3S)-pyrazolidin-3-amine
組成式:C3 H9 N3
SMILES:NC1NNCC1
InChi:InChI=1S/C3H9N3/c4-3-1-2-5-6-3/h3,5-6H,1-2,4H2/t3-/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）:(3S)-pyrazolidin-3-amine
XJP
XJP
表記:(2S,4R)-1,3-thiazolidine-2,4-diamine
組成式:C3 H9 N3 S
SMILES:NC1NC(SC1)N
InChi:InChI=1S/C3H9N3S/c4-2-1-7-3(5)6-2/h2-3,6H,1,4-5H2/t2-,3+/m1/s1
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(2S,4R)-1,3-thiazolidine-2,4-diamine
XK1
XK1
表記:1-[(4R)-1,3-oxazolidin-4-yl]methanamine
組成式:C4 H10 N2 O
SMILES:NCC1NCOC1
InChi:InChI=1S/C4H10N2O/c5-1-4-2-7-3-6-4/h4,6H,1-3,5H2/t4-/m1/s1
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:1-[(4R)-1,3-oxazolidin-4-yl]methanamine
XK4
XK4
表記:(3R)-1,2-oxazolidin-3-amine
組成式:C3 H8 N2 O
SMILES:NC1NOCC1
InChi:InChI=1S/C3H8N2O/c4-3-1-2-6-5-3/h3,5H,1-2,4H2/t3-/m1/s1
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(3R)-1,2-oxazolidin-3-amine
XK7
XK7
表記:1-aminocyclopropane-1-carboxamide
組成式:C4 H8 N2 O
SMILES:NC(=O)C1(CC1)N
InChi:InChI=1S/C4H8N2O/c5-3(7)4(6)1-2-4/h1-2,6H2,(H2,5,7)
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:1-aminocyclopropane-1-carboxamide
XKD
XKD
表記:N-methyl-D-alaninamide
組成式:C4 H10 N2 O
SMILES:CNC(=O)C(C)N
InChi:InChI=1S/C4H10N2O/c1-3(5)4(7)6-2/h3H,5H2,1-2H3,(H,6,7)/t3-/m1/s1
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-methyl-D-alaninamide
XKV
XKV
表記:(2R)-2-aminobutanamide
組成式:C4 H10 N2 O
SMILES:CCC(N)C(N)=O
InChi:InChI=1S/C4H10N2O/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H2,6,7)
定義日:2020-12-18
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(2R)-2-aminobutanamide
XKY
XKY
表記:(4S)-imidazolidine-4-carbonitrile
組成式:C4 H7 N3
SMILES:N#CC1NCNC1
InChi:InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h4,6-7H,2-3H2
定義日:2020-12-18
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(4S)-imidazolidine-4-carbonitrile
XZM
XZM
表記:N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
組成式:C42 H40 F3 N7 O7 S5
SMILES:N1(Cc2c(CC1)cccc2C(=O)Nc4nc3c(cccc3)s4)c8scc(C(NS(c5cc(S(=O)(C(F)(F)F)=O)c(cc5)NC(CCN6CCOCC6)CSc7ccccc7)(=O)=O)=O)n8
InChi:InChI=1S/C42H40F3N7O7S5/c43-42(44,45)63(55,56)37-23-30(13-14-34(37)46-28(16-17-51-19-21-59-22-20-51)25-60-29-8-2-1-3-9-29)64(57,58)50-39(54)35-26-61-41(48-35)52-18-15-27-7-6-10-31(32(27)24-52)38(53)49-40-47-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46H,15-22,24-25H2,(H,50,54)(H,47,49,53)/t28-/m1/s1
定義日:2021-01-22
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
HJF
HJF
表記:5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine
組成式:C19 H22 N4 O3
SMILES:COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[CH]4COC(C)(C)C4
InChi:InChI=1S/C19H22N4O3/c1-19(2)8-13(11-26-19)17-15(24-3)10-23-18(22-17)14(9-21-23)12-5-6-20-16(7-12)25-4/h5-7,9-10,13H,8,11H2,1-4H3/t13-/m1/s1
定義日:2021-01-14
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:5-[(3~{S})-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine
YP1
YP1
表記:2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
組成式:C24 H25 Cl N2 O2
SMILES:N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1cc2ccccc2cc1
InChi:InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
定義日:2021-03-18
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
ZB4
ZB4
表記:N-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
組成式:C23 H31 N3 O3 S
SMILES:O=S(=O)(NC1CCCCC1N1CCN(CC1)c1ccccc1OC)c1ccccc1
InChi:InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3/t20-,21-/m0/s1
定義日:2021-04-13
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:N-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
YSY
YSY
表記:4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
組成式:C13 H10 F N3
SMILES:N#Cc1ccc(C2CCc3cncn32)c(F)c1
InChi:InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
別名:Osilodrostat
定義日:2021-03-31
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
ZGS
ZGS
表記:[(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
組成式:C26 H49 N O7 P
SMILES:C[N+](C)(C)CCOP(O)(=O)OCC(O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChi:InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t25-/m1/s1
別名:LysoPC(18:3(9Z,12Z,15Z))
定義日:2021-04-21
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:(4S,7R,18Z,21Z,24Z)-4,7-dihydroxy-N,N,N-trimethyl-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphaheptacosa-18,21,24-trien-1-aminium
YXD
YXD
表記:N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
組成式:C23 H25 F3 N6 O2
SMILES:Cn1cc(cn1)c1nc(ccc1)C(=O)Nc1cc(cnc1C(F)(F)F)N1CCC(C1)C(C)(C)O
InChi:InChI=1S/C23H25F3N6O2/c1-22(2,34)15-7-8-32(13-15)16-9-19(20(27-11-16)23(24,25)26)30-21(33)18-6-4-5-17(29-18)14-10-28-31(3)12-14/h4-6,9-12,15,34H,7-8,13H2,1-3H3,(H,30,33)/t15-/m0/s1
定義日:2021-04-05
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
QOZ
QOZ
表記:2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
組成式:C25 H28 N4 O3 S
SMILES:N[S](=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1
InChi:InChI=1S/C25H28N4O3S/c26-33(31,32)23-13-11-22(12-14-23)27-24(30)19-28-15-17-29(18-16-28)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2,(H,27,30)(H2,26,31,32)
定義日:2020-07-13
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
QTQ
QTQ
表記:(3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol
組成式:C4 H8 O4 S
SMILES:O[CH]1C[S](=O)(=O)C[CH]1O
InChi:InChI=1S/C4H8O4S/c5-3-1-9(7,8)2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1
定義日:2020-08-07
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:(3~{R},4~{R})-1,1-bis(oxidanylidene)thiolane-3,4-diol
QXE
QXE
表記:3-hydroxythietane-1,1-dioxide
組成式:C4 H8 O3 S
SMILES:O[CH]1CC[S](=O)(=O)C1
InChi:InChI=1S/C4H8O3S/c5-4-1-2-8(6,7)3-4/h4-5H,1-3H2/t4-/m1/s1
別名:(3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol
定義日:2020-08-19
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:(3~{R})-1,1-bis(oxidanylidene)thiolan-3-ol
R1E
R1E
表記:trans-4,4-difluorocyclopentane-1,2-diol
組成式:C5 H8 F2 O2
SMILES:O[CH]1CC(F)(F)C[CH]1O
InChi:InChI=1S/C5H8F2O2/c6-5(7)1-3(8)4(9)2-5/h3-4,8-9H,1-2H2/t3-,4-/m0/s1
別名:(1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol
定義日:2020-08-25
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:(1~{S},2~{S})-4,4-bis(fluoranyl)cyclopentane-1,2-diol
R4W
R4W
表記:1-methylsulfonylethane
組成式:C3 H8 O2 S
SMILES:CC[S](C)(=O)=O
InChi:InChI=1S/C3H8O2S/c1-3-6(2,4)5/h3H2,1-2H3
別名:trans-3,4-dihydroxysulfolane
定義日:2020-09-02
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:1-methylsulfonylethane
RGN
RGN
表記:(1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol
組成式:C5 H8 F2 O2
SMILES:O[CH]1CC(F)(F)C[CH]1O
InChi:InChI=1S/C5H8F2O2/c6-5(7)1-3(8)4(9)2-5/h3-4,8-9H,1-2H2/t3-,4-/m1/s1
定義日:2020-09-29
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:(1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol
H43
H43
表記:2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid
組成式:C24 H26 N2 O2
SMILES:C[CH](N[CH]1CCN(C1)c2ccc(CC(O)=O)cc2)c3cccc4ccccc34
InChi:InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1
別名:Evocalcet
定義日:2020-11-02
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:2-[4-[(3~{S})-3-[[(1~{R})-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]ethanoic acid
RVK
RVK
表記:Adenosine 5'-diphosphoric acid beta-[(3beta,4beta-dihydroxy-5beta-methoxytetrahydrofuran-2alpha-yl)methyl] estere
組成式:C16 H25 N5 O14 P2
SMILES:CO[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH](O)[CH]1O
InChi:InChI=1S/C16H25N5O14P2/c1-30-16-12(25)10(23)7(34-16)3-32-37(28,29)35-36(26,27)31-2-6-9(22)11(24)15(33-6)21-5-20-8-13(17)18-4-19-14(8)21/h4-7,9-12,15-16,22-25H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16+/m1/s1
別名:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
定義日:2020-10-23
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
SNK
SNK
表記:(2~{R})-2-azanyl-3-(4-ethanoylsulfanyl-1~{H}-imidazol-5-yl)propanoic acid
組成式:C8 H11 N3 O3 S
SMILES:CC(=O)Sc1nc[nH]c1C[CH](N)C(O)=O
InChi:InChI=1S/C8H11N3O3S/c1-4(12)15-7-6(10-3-11-7)2-5(9)8(13)14/h3,5H,2,9H2,1H3,(H,10,11)(H,13,14)/t5-/m1/s1
定義日:2020-11-25
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:(2~{R})-2-azanyl-3-(4-ethanoylsulfanyl-1~{H}-imidazol-5-yl)propanoic acid
SQ0
SQ0
表記:3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione
組成式:C14 H24 N2 O5
SMILES:O=C1C(NCCCCCCO)=C(NCCOCCO)C1=O
InChi:InChI=1S/C14H24N2O5/c17-7-4-2-1-3-5-15-11-12(14(20)13(11)19)16-6-9-21-10-8-18/h15-18H,1-10H2
定義日:2021-04-12
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione

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