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DWE
DWE
表記:[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
組成式:C50 H66 N6 O20 P2
SMILES:O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3
InChi:InChI=1S/C50H66N6O20P2/c57-45(16-22-69-26-30-73-32-28-71-24-20-53-49(61)37-12-14-39(15-13-37)55-47(59)35-75-41-8-1-3-10-43(41)77(63,64)65)51-18-19-52-46(58)17-23-70-27-31-74-33-29-72-25-21-54-50(62)38-6-5-7-40(34-38)56-48(60)36-76-42-9-2-4-11-44(42)78(66,67)68/h1-15,34H,16-33,35-36H2,(H,51,57)(H,52,58)(H,53,61)(H,54,62)(H,55,59)(H,56,60)(H2,63,64,65)(H2,66,67,68)
定義日:2018-02-03
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
DWK
DWK
表記:[2-[2-oxidanylidene-2-[[3-[3-[2-[2-[3-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
組成式:C40 H48 N4 O15 P2
SMILES:O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCCOCCOCCOCCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3
InChi:InChI=1S/C40H48N4O15P2/c45-37(27-58-33-10-1-3-12-35(33)60(49,50)51)43-31-16-14-29(15-17-31)39(47)41-18-6-20-55-22-24-57-25-23-56-21-7-19-42-40(48)30-8-5-9-32(26-30)44-38(46)28-59-34-11-2-4-13-36(34)61(52,53)54/h1-5,8-17,26H,6-7,18-25,27-28H2,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H2,49,50,51)(H2,52,53,54)
定義日:2018-02-03
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:[2-[2-oxidanylidene-2-[[3-[3-[2-[2-[3-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
DWQ
DWQ
表記:[2-[2-oxidanylidene-2-[[3-[2-[5-[3-oxidanylidene-3-[3-[2-[2-[3-[3-[2-[2-[2-[[3-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]propoxy]pentoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
組成式:C59 H84 N6 O22 P2
SMILES:O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(c2)C(=O)NCCOCCCCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3
InChi:InChI=1S/C59H84N6O22P2/c66-54(20-30-78-26-6-1-7-27-79-32-24-62-58(70)46-12-8-14-48(42-46)64-56(68)44-86-50-16-2-4-18-52(50)88(72,73)74)60-22-10-28-80-34-38-84-39-35-81-29-11-23-61-55(67)21-31-82-36-40-85-41-37-83-33-25-63-59(71)47-13-9-15-49(43-47)65-57(69)45-87-51-17-3-5-19-53(51)89(75,76)77/h2-5,8-9,12-19,42-43H,1,6-7,10-11,20-41,44-45H2,(H,60,66)(H,61,67)(H,62,70)(H,63,71)(H,64,68)(H,65,69)(H2,72,73,74)(H2,75,76,77)
定義日:2018-02-03
最終更新日:2018-06-29
公開日:2018-07-04
識別子（ID）:[2-[2-oxidanylidene-2-[[3-[2-[5-[3-oxidanylidene-3-[3-[2-[2-[3-[3-[2-[2-[2-[[3-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]propoxy]pentoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid
8ML
8ML
表記:2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-2-[(2S,3S,4R,5R)-1,2,3,4,5-pentakis(oxidanyl)-6-phosphonooxy-hexan-2-yl]-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
組成式:C18 H33 N4 O16 P3 S
SMILES:Cc1ncc(CN2[CH](S[CH](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)[C](O)(CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c(N)n1
InChi:InChI=1S/C18H33N4O16P3S/c1-9-13(3-4-36-41(34,35)38-40(31,32)33)42-17(22(9)6-11-5-20-10(2)21-16(11)19)18(27,8-23)15(26)14(25)12(24)7-37-39(28,29)30/h5,12-15,17,23-27H,1,3-4,6-8H2,2H3,(H,34,35)(H2,19,20,21)(H2,28,29,30)(H2,31,32,33)/t12-,13-,14-,15+,17?,18+/m1/s1
定義日:2017-08-04
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-2-[(2~{S},3~{S},4~{R},5~{R})-1,2,3,4,5-pentakis(oxidanyl)-6-phosphonooxy-hexan-2-yl]-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
LFV
LFV
表記:N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
組成式:C28 H19 Cl2 F4 N5 O3
SMILES:c5(ccc(c1oc(nn1)c4ccc(C(=O)NC(c2ccc(Cl)cc2Cl)Cn3ccnc3)cc4)c(c5)F)OCC(F)(F)F
InChi:InChI=1S/C28H19Cl2F4N5O3/c29-18-5-7-20(22(30)11-18)24(13-39-10-9-35-15-39)36-25(40)16-1-3-17(4-2-16)26-37-38-27(42-26)21-8-6-19(12-23(21)31)41-14-28(32,33)34/h1-12,15,24H,13-14H2,(H,36,40)/t24-/m0/s1
定義日:2018-03-19
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
GK9
GK9
表記:1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline
組成式:C16 H14 Cl N3 O2
SMILES:c1(Cl)nc4c(c(n1)N3CCCc2cc(ccc23)OC)occ4
InChi:InChI=1S/C16H14ClN3O2/c1-21-11-4-5-13-10(9-11)3-2-7-20(13)15-14-12(6-8-22-14)18-16(17)19-15/h4-6,8-9H,2-3,7H2,1H3
定義日:2017-12-15
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline
F3W
F3W
表記:(~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile
組成式:C23 H21 N5
SMILES:N#CC=Cc1cccc(c1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
InChi:InChI=1S/C23H21N5/c24-12-5-7-16-6-4-8-17(14-16)23-27-20-15-26-22-19(11-13-25-22)21(20)28(23)18-9-2-1-3-10-18/h4-8,11,13-15,18H,1-3,9-10H2,(H,25,26)/b7-5+
定義日:2018-05-24
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile
F4B
F4B
表記:(~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile
組成式:C21 H19 N5 O
SMILES:N#CC=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
InChi:InChI=1S/C21H19N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h4,7-10,12-14H,1-3,5-6H2,(H,23,24)/b7-4+
定義日:2018-05-24
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile
EL8
EL8
表記:(6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide
組成式:C18 H20 F3 N3 O5
SMILES:C[CH](CCCCC(=O)NO)NC1=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)C1=O
InChi:InChI=1S/C18H20F3N3O5/c1-10(4-2-3-5-13(25)24-28)22-14-15(17(27)16(14)26)23-11-6-8-12(9-7-11)29-18(19,20)21/h6-10,22-23,28H,2-5H2,1H3,(H,24,25)/t10-/m1/s1
定義日:2018-03-26
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide
ELE
ELE
表記:2-keto 3 deoxy 6 phospho gluconate
組成式:C6 H11 O9 P
SMILES:O[CH](CO[P](O)(O)=O)[CH](O)CC(=O)C(O)=O
InChi:InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1
定義日:2018-03-26
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(4~{S},5~{R})-4,5-bis(oxidanyl)-2-oxidanylidene-6-phosphonooxy-hexanoic acid
K70
K70
表記:10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium
組成式:C19 H16 N3 O2 S
SMILES:C(=O)(NO)c4ccc(C[n+]3c1ccccc1sc2cccnc23)cc4
InChi:InChI=1S/C19H15N3O2S/c23-19(21-24)14-9-7-13(8-10-14)12-22-15-4-1-2-5-16(15)25-17-6-3-11-20-18(17)22/h1-11,25H,12H2,(H-,21,23,24)/p+1
定義日:2017-06-17
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium
8FF
8FF
表記:(4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one
組成式:C33 H49 N O3
SMILES:CCCC[CH](CCC(=O)c1[nH]ccc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4
InChi:InChI=1S/C33H49NO3/c1-5-6-9-25(14-17-30(35)29-11-8-19-34-29)22(2)27-15-16-28-26(10-7-18-33(27,28)4)13-12-24-20-31(36)23(3)32(37)21-24/h8,11-13,19,22,25,27-28,31-32,34,36-37H,3,5-7,9-10,14-18,20-21H2,1-2,4H3/b26-13+/t22-,25+,27-,28+,31-,32-,33-/m1/s1
定義日:2017-06-27
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one
9C9
9C9
表記:2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide
組成式:C26 H29 Cl2 N7 O2
SMILES:C1(N(CC(/NCC1Cc2c(Cl)cccc2Cl)=N/N(C)C)CC(=O)Nc4cc(c3cnn(C)c3)ccc4)=O
InChi:InChI=1S/C26H29Cl2N7O2/c1-33(2)32-24-15-35(26(37)18(12-29-24)11-21-22(27)8-5-9-23(21)28)16-25(36)31-20-7-4-6-17(10-20)19-13-30-34(3)14-19/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H,29,32)(H,31,36)/t18-/m1/s1
定義日:2018-03-13
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide
9CC
9CC
表記:(3R)-6,8-dihydroxy-3-{[(2S,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
組成式:C16 H20 O5
SMILES:c2(cc(cc3CC(CC1CCCC(C)O1)OC(c23)=O)O)O
InChi:InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13-/m1/s1
定義日:2018-03-14
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(3R)-6,8-dihydroxy-3-{[(2S,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
9CF
9CF
表記:(3S)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
組成式:C16 H20 O5
SMILES:C1C(OC(CC1)C)CC2OC(=O)c3c(cc(cc3C2)O)O
InChi:InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12-,13+/m1/s1
定義日:2018-03-14
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(3S)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
9CU
9CU
表記:(3R)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
組成式:C16 H20 O5
SMILES:CC3CCCC(CC1Cc2c(C(O1)=O)c(cc(c2)O)O)O3
InChi:InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12-,13-/m1/s1
定義日:2018-03-14
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(3R)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
9CX
9CX
表記:(3S)-6,8-dihydroxy-3-{[(2R,6S)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
組成式:C16 H20 O5
SMILES:C1(=O)OC(Cc2c1c(cc(c2)O)O)CC3CCCC(O3)C
InChi:InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13-/m0/s1
定義日:2018-03-14
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(3S)-6,8-dihydroxy-3-{[(2R,6S)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
9OE
9OE
表記:(5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one
組成式:C11 H10 N2 O3 S
SMILES:COc1cc(ccc1O)C=C2SC(=O)N=C2N
InChi:InChI=1S/C11H10N2O3S/c1-16-8-4-6(2-3-7(8)14)5-9-10(12)13-11(15)17-9/h2-5,14H,1H3,(H2,12,13,15)/b9-5-
定義日:2017-06-16
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one
A4E
A4E
表記:1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
組成式:C30 H43 F N5 O3
SMILES:C[CH]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[CH](C[NH2+]1)CN5CCOC[CH]5C
InChi:InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/p+1/t20-,21-,25-/m1/s1
定義日:2017-08-14
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
A4H
A4H
表記:(2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
組成式:C17 H22 O4
SMILES:CC1=CC(=O)CC(C)(C)[C]1(O)C=CC(=CC(O)=O)C2CC2
InChi:InChI=1S/C17H22O4/c1-11-8-14(18)10-16(2,3)17(11,21)7-6-13(9-15(19)20)12-4-5-12/h6-9,12,21H,4-5,10H2,1-3H3,(H,19,20)/b7-6+,13-9+/t17-/m1/s1
定義日:2017-08-15
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
A4K
A4K
表記:(~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid
組成式:C15 H15 F3 O4
SMILES:CC1=CC(=O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F
InChi:InChI=1S/C15H15F3O4/c1-9-6-11(19)8-13(2,3)14(9,22)5-4-10(7-12(20)21)15(16,17)18/h6-7,22H,8H2,1-3H3,(H,20,21)/b10-7+/t14-/m1/s1
定義日:2017-08-15
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid
A97
A97
表記:N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
組成式:C31 H39 N7 O2
SMILES:c4(c2ccnc(N1CCN(CC1)C)c2)cc(C(NCC3=C(CCC)C=C(NC3=O)C)=O)c5c(c4)n(C(C)C)nc5
InChi:InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
定義日:2017-07-12
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
A9G
A9G
表記:1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide
組成式:C31 H38 N6 O2
SMILES:c3c(c1cnc(cc1)N2CCNCC2)cc5c(c3C(NCC=4C(=O)NC(C)=CC=4C)=O)c(cn5C(CC)C)C
InChi:InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
定義日:2017-07-12
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide
C3H
C3H
表記:2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid
組成式:C12 H24 N2 O4 S
SMILES:CCC[C](C)(CCO)SC[CH](N)C(=O)NCC(O)=O
InChi:InChI=1S/C12H24N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h9,15H,3-8,13H2,1-2H3,(H,14,18)(H,16,17)/t9-,12-/m0/s1
定義日:2017-11-09
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:2-[[(2~{R})-2-azanyl-3-[(3~{S})-3-methyl-1-oxidanyl-hexan-3-yl]sulfanyl-propanoyl]amino]ethanoic acid
CUG
CUG
表記:(2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
組成式:C14 H17 N5 O7 S2
SMILES:N(C(C(=O)O)C1NC(C(O)=O)=C(CO)CS1)C(C(=NOC)c2csc(N)n2)=O
InChi:InChI=1S/C14H17N5O7S2/c1-26-19-8(6-4-28-14(15)16-6)10(21)17-9(13(24)25)11-18-7(12(22)23)5(2-20)3-27-11/h4,9,11,18,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,22,23)(H,24,25)/b19-8+/t9-,11-/m1/s1
定義日:2017-10-03
最終更新日:2018-06-22
公開日:2018-06-27
識別子（ID）:(2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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