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D43
D43
表記:~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
組成式:C19 H26 N2 O3
SMILES:CC(C)[CH]1N(CC[C]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C
InChi:InChI=1S/C19H26N2O3/c1-12(2)15-19(10-11-21(15)17(23)24-18(3,4)5)13-8-6-7-9-14(13)20-16(19)22/h6-9,12,15H,10-11H2,1-5H3,(H,20,22)/t15-,19-/m0/s1
定義日:2019-06-21
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
D9U
D9U
表記:1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine
組成式:C32 H54 N10 O5
SMILES:NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH](CCCCNC1=O)NC(N)=N)cc2
InChi:InChI=1S/C32H54N10O5/c33-16-4-1-8-24-29(45)37-18-6-3-10-25(42-32(35)36)30(46)38-19-7-11-27(43)39-21-23-14-12-22(13-15-23)20-28(44)40-26(31(47)41-24)9-2-5-17-34/h12-15,24-26H,1-11,16-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25-,26-/m0/s1
定義日:2019-07-25
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine
C2I
C2I
表記:9-[(1R,6R,8R,9S,10R,15S,17R,18S)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3H-purin-6-one
組成式:C20 H22 N8 O14 P2
SMILES:O[CH]1[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(=O)OC[CH]2O[CH]1n4cnc5C(=O)N=CNc45)n6cnc7C(=O)N=CNc67
InChi:InChI=1S/C20H22N8O14P2/c29-11-13-7(39-19(11)27-5-25-9-15(27)21-3-23-17(9)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)30)28-6-26-10-16(28)22-4-24-18(10)32/h3-8,11-14,19-20,29-30H,1-2H2,(H,33,34)(H,35,36)(H,21,23,31)(H,22,24,32)/t7-,8+,11-,12-,13-,14-,19+,20+/m0/s1
定義日:2019-06-11
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{S},17~{R},18~{S})-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-17-(6-oxidanylidene-3~{H}-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-3~{H}-purin-6-one
DT0
DT0
表記:1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine
組成式:C32 H54 N10 O5
SMILES:NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2
InChi:InChI=1S/C32H54N10O5/c33-15-4-1-11-24-29(45)37-17-6-3-13-25(42-32(35)36)30(46)38-18-8-14-27(43)39-21-23-10-7-9-22(19-23)20-28(44)40-26(31(47)41-24)12-2-5-16-34/h7,9-10,19,24-26H,1-6,8,11-18,20-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25+,26-/m0/s1
定義日:2019-08-23
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine
DUU
DUU
表記:1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine
組成式:C32 H54 N10 O5
SMILES:NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH](CCCCNC1=O)NC(N)=N)cc2
InChi:InChI=1S/C32H54N10O5/c33-16-4-1-8-24-29(45)37-18-6-3-10-25(42-32(35)36)30(46)38-19-7-11-27(43)39-21-23-14-12-22(13-15-23)20-28(44)40-26(31(47)41-24)9-2-5-17-34/h12-15,24-26H,1-11,16-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25+,26-/m0/s1
定義日:2019-09-03
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine
DV0
DV0
表記:1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
組成式:C31 H52 N10 O5
SMILES:C[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
InChi:InChI=1S/C31H52N10O5/c1-20-27(43)37-19-22-10-8-9-21(17-22)18-26(42)39-24(12-3-6-15-33)30(46)40-23(11-2-5-14-32)28(44)36-16-7-4-13-25(29(45)38-20)41-31(34)35/h8-10,17,20,23-25H,2-7,11-16,18-19,32-33H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,34,35,41)/t20-,23+,24+,25-/m1/s1
定義日:2019-09-03
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
DE0
DE0
表記:1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine
組成式:C31 H52 N10 O5
SMILES:NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2
InChi:InChI=1S/C31H52N10O5/c32-14-4-1-10-23-28(44)36-16-6-3-12-24(41-31(34)35)29(45)37-17-13-26(42)38-20-22-9-7-8-21(18-22)19-27(43)39-25(30(46)40-23)11-2-5-15-33/h7-9,18,23-25H,1-6,10-17,19-20,32-33H2,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,46)(H4,34,35,41)/t23-,24+,25-/m0/s1
定義日:2019-07-30
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine
DE6
DE6
表記:1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
組成式:C31 H52 N10 O5
SMILES:C[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
InChi:InChI=1S/C31H52N10O5/c1-20-27(43)37-19-22-10-8-9-21(17-22)18-26(42)39-24(12-3-6-15-33)30(46)40-23(11-2-5-14-32)28(44)36-16-7-4-13-25(29(45)38-20)41-31(34)35/h8-10,17,20,23-25H,2-7,11-16,18-19,32-33H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,34,35,41)/t20-,23-,24-,25+/m0/s1
定義日:2019-07-30
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
I14
I14
表記:N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide
組成式:C20 H21 N5 O2
SMILES:c3(N)c1c(n(CCOC)cc1C#Cc2c(ccc(c2)NC(C)=O)C)ncn3
InChi:InChI=1S/C20H21N5O2/c1-13-4-7-17(24-14(2)26)10-15(13)5-6-16-11-25(8-9-27-3)20-18(16)19(21)22-12-23-20/h4,7,10-12H,8-9H2,1-3H3,(H,24,26)(H2,21,22,23)
定義日:2020-04-13
最終更新日:2020-06-12
公開日:2020-06-17
識別子（ID）:N-(3-{[4-amino-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl}-4-methylphenyl)acetamide
R3Y
R3Y
表記:1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione
組成式:C23 H21 Cl F N3 O3 S
SMILES:Cc4cc(Cl)cc(c2ccnc3cc(CN1C(CCC1=O)=O)sc23)c4OC5CNCC5F
InChi:InChI=1S/C23H21ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h4-8,17,19,26H,2-3,9-11H2,1H3/t17-,19+/m0/s1
定義日:2020-01-29
最終更新日:2020-06-08
公開日:2020-04-29
識別子（ID）:1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}pyrrolidine-2,5-dione
R44
R44
表記:1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione
組成式:C25 H23 Cl N4 O4 S
SMILES:c1(Cl)cc(c2c(c1)CC(O2)C(N3CCNCC3)=O)c5ccnc6cc(CN4C(=O)CCC4=O)sc56
InChi:InChI=1S/C25H23ClN4O4S/c26-15-9-14-10-20(25(33)29-7-5-27-6-8-29)34-23(14)18(11-15)17-3-4-28-19-12-16(35-24(17)19)13-30-21(31)1-2-22(30)32/h3-4,9,11-12,20,27H,1-2,5-8,10,13H2/t20-/m1/s1
定義日:2020-01-29
最終更新日:2020-06-08
公開日:2020-04-29
識別子（ID）:1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione
T9S
T9S
表記:ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate
組成式:C10 H12 N2 O2
SMILES:c21CN(Cc1cncc2)C(=O)OCC
InChi:InChI=1S/C10H12N2O2/c1-2-14-10(13)12-6-8-3-4-11-5-9(8)7-12/h3-5H,2,6-7H2,1H3
定義日:2020-03-18
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate
T9V
T9V
表記:N-(4-methoxyphenyl)acetamide
組成式:C9 H11 N O2
SMILES:c1cc(ccc1OC)NC(=O)C
InChi:InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)
定義日:2020-03-18
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:N-(4-methoxyphenyl)acetamide
T9Y
T9Y
表記:ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
組成式:C7 H7 F3 N2 O2
SMILES:c1c(c(C(F)(F)F)nn1)C(OCC)=O
InChi:InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
定義日:2020-03-18
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SWP
SWP
表記:methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate
組成式:C31 H29 Cl F2 N4 O4
SMILES:COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1
InChi:InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
定義日:2020-03-12
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:methyl ~{N}-[(10~{R},14~{S})-14-[4-[3-chloranyl-2,6-bis(fluoranyl)phenyl]-6-oxidanylidene-2,3-dihydropyridin-1-yl]-10-methyl-9-oxidanylidene-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaen-5-yl]carbamate
VSK
VSK
表記:(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
組成式:C22 H27 N3 O
SMILES:Cc1cc(C)c(CCNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1
InChi:InChI=1S/C22H27N3O/c1-14-10-15(2)18(16(3)11-14)8-9-24-22(26)20(23)12-17-13-25-21-7-5-4-6-19(17)21/h4-7,10-11,13,20,25H,8-9,12,23H2,1-3H3,(H,24,26)/t20-/m0/s1
別名:VSK-B24
定義日:2017-07-21
最終更新日:2020-06-05
公開日:2018-09-12
識別子（ID）:(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
UKV
UKV
表記:(5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
組成式:C11 H9 N O2 S2
SMILES:COc2cccc([C@H]=C1C(NC(S1)=S)=O)c2
InChi:InChI=1S/C11H9NO2S2/c1-14-8-4-2-3-7(5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6-
定義日:2020-05-20
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:(5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
UL1
UL1
表記:(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
組成式:C12 H11 N O3 S2
SMILES:COc2ccc([C@H]=C1C(=O)NC(=S)S1)cc2OC
InChi:InChI=1S/C12H11NO3S2/c1-15-8-4-3-7(5-9(8)16-2)6-10-11(14)13-12(17)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6-
定義日:2020-05-20
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
TJ1
TJ1
表記:3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one
組成式:C5 H8 N2 O2
SMILES:C1(=O)NC(=NO1)C(C)C
InChi:InChI=1S/C5H8N2O2/c1-3(2)4-6-5(8)9-7-4/h3H,1-2H3,(H,6,7,8)
定義日:2020-03-20
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one
UQJ
UQJ
表記:3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
組成式:C6 H7 F2 N3 O
SMILES:NC(=O)c1c(C(F)F)nn(c1)C
InChi:InChI=1S/C6H7F2N3O/c1-11-2-3(6(9)12)4(10-11)5(7)8/h2,5H,1H3,(H2,9,12)
定義日:2020-05-27
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
UQM
UQM
表記:N-[4-(2-amino-2-oxoethyl)phenyl]acetamide
組成式:C10 H12 N2 O2
SMILES:NC(Cc1ccc(NC(C)=O)cc1)=O
InChi:InChI=1S/C10H12N2O2/c1-7(13)12-9-4-2-8(3-5-9)6-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)
定義日:2020-05-27
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:N-[4-(2-amino-2-oxoethyl)phenyl]acetamide
UQS
UQS
表記:N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine
組成式:C10 H10 F N3
SMILES:n2ncc(NCc1ccccc1F)c2
InChi:InChI=1S/C10H10FN3/c11-10-4-2-1-3-8(10)5-12-9-6-13-14-7-9/h1-4,6-7,12H,5H2,(H,13,14)
定義日:2020-05-27
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine
UQV
UQV
表記:[2-(acetylamino)phenyl]acetic acid
組成式:C10 H11 N O3
SMILES:c1ccc(CC(=O)O)c(NC(C)=O)c1
InChi:InChI=1S/C10H11NO3/c1-7(12)11-9-5-3-2-4-8(9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
定義日:2020-05-27
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:[2-(acetylamino)phenyl]acetic acid
UQY
UQY
表記:1-(methylamino)cyclopentane-1-carboxamide
組成式:C7 H14 N2 O
SMILES:NC(=O)C1(CCCC1)NC
InChi:InChI=1S/C7H14N2O/c1-9-7(6(8)10)4-2-3-5-7/h9H,2-5H2,1H3,(H2,8,10)
定義日:2020-05-27
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:1-(methylamino)cyclopentane-1-carboxamide
UR1
UR1
表記:3-fluoro-5-methylbenzene-1-sulfonamide
組成式:C7 H8 F N O2 S
SMILES:c1c(S(N)(=O)=O)cc(C)cc1F
InChi:InChI=1S/C7H8FNO2S/c1-5-2-6(8)4-7(3-5)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
定義日:2020-05-27
最終更新日:2020-06-05
公開日:2020-06-10
識別子（ID）:3-fluoro-5-methylbenzene-1-sulfonamide

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件を2024-10-09に公開中

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