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RW9
RW9
表記:2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
組成式:C24 H21 Cl N4 O3
SMILES:CNC(=O)CN1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O
InChi:InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-14-24(19-10-16(25)6-7-18(19)22(28)31)8-9-29(23(24)32)20-12-27-11-15-4-2-3-5-17(15)20/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,30)/t24-/m1/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
RWO
RWO
表記:(4R)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
組成式:C19 H20 Cl N3 O3 S
SMILES:Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21
InChi:InChI=1S/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m0/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4R)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
RWT
RWT
表記:(4S)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
組成式:C19 H20 Cl N3 O3 S
SMILES:Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21
InChi:InChI=1S/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m1/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4S)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide
RX9
RX9
表記:Dehydroisoleucine
組成式:C6 H11 N O2
SMILES:CCC(C)=C(N)C(O)=O
InChi:InChI=1S/C6H11NO2/c1-3-4(2)5(7)6(8)9/h3,7H2,1-2H3,(H,8,9)/b5-4+
別名:(E)-2-azanyl-3-methyl-pent-2-enoic acid
定義日:2022-12-09
最終更新日:2023-11-03
公開日:2023-01-18
識別子（ID）:(~{E})-2-azanyl-3-methyl-pent-2-enoic acid
RXL
RXL
表記:Dehydrovaline
組成式:C5 H9 N O2
SMILES:CC(C)=C(N)C(O)=O
InChi:InChI=1S/C5H9NO2/c1-3(2)4(6)5(7)8/h6H2,1-2H3,(H,7,8)
別名:2-azanyl-3-methyl-but-2-enoic acid
定義日:2022-12-09
最終更新日:2023-11-03
公開日:2023-01-18
識別子（ID）:2-azanyl-3-methyl-but-2-enoic acid
RYB
RYB
表記:1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
組成式:C30 H32 Cl N5 O4 S
SMILES:CN(C)CCOc1cc2c(cc1)cncc2N1CCC2(CN(Cc3ccc(Cl)cc32)S(=O)(=O)CC2(C#N)CC2)C1=O
InChi:InChI=1S/C30H32ClN5O4S/c1-34(2)11-12-40-24-6-4-21-15-33-16-27(25(21)14-24)36-10-9-30(28(36)37)19-35(17-22-3-5-23(31)13-26(22)30)41(38,39)20-29(18-32)7-8-29/h3-6,13-16H,7-12,17,19-20H2,1-2H3/t30-/m1/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
RYH
RYH
表記:4-(4-aminocarbonylphenoxy)benzoic acid
組成式:C14 H11 N O4
SMILES:NC(=O)c1ccc(Oc2ccc(cc2)C(O)=O)cc1
InChi:InChI=1S/C14H11NO4/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H2,15,16)(H,17,18)
定義日:2023-04-05
最終更新日:2023-11-03
公開日:2023-04-12
識別子（ID）:4-(4-aminocarbonylphenoxy)benzoic acid
RZ4
RZ4
表記:O-tert-butyl-L-serine
組成式:C7 H15 N O3
SMILES:O=C(O)C(N)COC(C)(C)C
InChi:InChI=1S/C7H15NO3/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1
定義日:2011-09-23
最終更新日:2023-11-03
識別子（ID）:O-tert-butyl-L-serine
RZF
RZF
表記:2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
組成式:C24 H20 Cl2 N4 O3
SMILES:Clc1cc2c(cc1)cncc2N1CCC2(CN(CC(=O)NC)C(=O)c3ccc(Cl)cc32)C1=O
InChi:InChI=1S/C24H20Cl2N4O3/c1-27-21(31)12-29-13-24(19-9-16(26)4-5-17(19)22(29)32)6-7-30(23(24)33)20-11-28-10-14-2-3-15(25)8-18(14)20/h2-5,8-11H,6-7,12-13H2,1H3,(H,27,31)/t24-/m1/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
RZU
RZU
表記:1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide
組成式:C26 H23 Cl N4 O3
SMILES:CNC(=O)C1(CC1)N1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O
InChi:InChI=1S/C26H23ClN4O3/c1-28-23(33)26(8-9-26)31-15-25(20-12-17(27)6-7-19(20)22(31)32)10-11-30(24(25)34)21-14-29-13-16-4-2-3-5-18(16)21/h2-7,12-14H,8-11,15H2,1H3,(H,28,33)/t25-/m1/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:1-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylcyclopropane-1-carboxamide
S0X
S0X
表記:2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide
組成式:C27 H27 Cl N4 O2
SMILES:Clc1ccc2CN(CC3(CCN(C3=O)c3cncc4ccccc43)c2c1)CC(=O)NCC1CC1
InChi:InChI=1S/C27H27ClN4O2/c28-21-8-7-20-15-31(16-25(33)30-12-18-5-6-18)17-27(23(20)11-21)9-10-32(26(27)34)24-14-29-13-19-3-1-2-4-22(19)24/h1-4,7-8,11,13-14,18H,5-6,9-10,12,15-17H2,(H,30,33)/t27-/m1/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-(cyclopropylmethyl)acetamide
S1L
S1L
表記:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
組成式:C31 H30 Cl N5 O3
SMILES:Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc43)c2c1)CC(=O)Nc1cc(ccc1)N1CCOCC1
InChi:InChI=1S/C31H30ClN5O3/c32-23-9-8-22-18-36(20-30(38)34-24-5-3-6-25(15-24)37-10-12-40-13-11-37)19-28(27(22)14-23)31(39)35-29-17-33-16-21-4-1-2-7-26(21)29/h1-9,14-17,28H,10-13,18-20H2,(H,34,38)(H,35,39)/t28-/m1/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
S39
S39
表記:(4S)-2-{2-[(1,3-benzothiazol-5-yl)amino]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
組成式:C28 H22 Cl N5 O2 S
SMILES:Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc43)c2c1)CC(=O)Nc1cc2ncsc2cc1
InChi:InChI=1S/C28H22ClN5O2S/c29-19-6-5-18-13-34(15-27(35)32-20-7-8-26-24(10-20)31-16-37-26)14-23(22(18)9-19)28(36)33-25-12-30-11-17-3-1-2-4-21(17)25/h1-12,16,23H,13-15H2,(H,32,35)(H,33,36)/t23-/m1/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4S)-2-{2-[(1,3-benzothiazol-5-yl)amino]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
S4X
S4X
表記:(4S)-6-chloro-2-(2-{[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]amino}-2-oxoethyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
組成式:C31 H33 Cl N4 O3
SMILES:OC12CC3CC(CC(C3)(C2)NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccccc32)C1
InChi:InChI=1S/C31H33ClN4O3/c32-23-6-5-22-15-36(17-28(37)35-30-9-19-7-20(10-30)12-31(39,11-19)18-30)16-26(25(22)8-23)29(38)34-27-14-33-13-21-3-1-2-4-24(21)27/h1-6,8,13-14,19-20,26,39H,7,9-12,15-18H2,(H,34,38)(H,35,37)/t19-,20+,26-,30+,31-/m1/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4S)-6-chloro-2-(2-{[(1r,3R,5R,7S)-3-hydroxyadamantan-1-yl]amino}-2-oxoethyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
S5L
S5L
表記:(4S)-2-[2-(4-acetamidoanilino)-2-oxoethyl]-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
組成式:C29 H26 Cl N5 O3
SMILES:CC(=O)Nc1ccc(cc1)NC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C29H26ClN5O3/c1-18(36)32-22-8-10-23(11-9-22)33-28(37)17-35-15-20-6-7-21(30)12-25(20)26(16-35)29(38)34-27-14-31-13-19-4-2-3-5-24(19)27/h2-14,26H,15-17H2,1H3,(H,32,36)(H,33,37)(H,34,38)/t26-/m1/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4S)-2-[2-(4-acetamidoanilino)-2-oxoethyl]-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
S6K
S6K
表記:1-{[(3'S,4'R)-6-chloro-1'-(isoquinolin-4-yl)-4'-methyl-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
組成式:C27 H25 Cl N4 O3 S
SMILES:N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(C1)C(=O)N(CC2C)c1cncc2ccccc21
InChi:InChI=1S/C27H25ClN4O3S/c1-18-13-32(24-12-30-11-19-4-2-3-5-22(19)24)25(33)27(18)16-31(14-20-6-7-21(28)10-23(20)27)36(34,35)17-26(15-29)8-9-26/h2-7,10-12,18H,8-9,13-14,16-17H2,1H3/t18-,27-/m0/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:1-{[(3'S,4'R)-6-chloro-1'-(isoquinolin-4-yl)-4'-methyl-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
S7C
S7C
表記:1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
組成式:C28 H27 Cl N4 O3 S
SMILES:N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(C1)C(=O)N(CC2CC)c1cncc2ccccc21
InChi:InChI=1S/C28H27ClN4O3S/c1-2-21-15-33(25-13-31-12-19-5-3-4-6-23(19)25)26(34)28(21)17-32(14-20-7-8-22(29)11-24(20)28)37(35,36)18-27(16-30)9-10-27/h3-8,11-13,21H,2,9-10,14-15,17-18H2,1H3/t21-,28-/m0/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
S7U
S7U
表記:1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-piperidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
組成式:C27 H25 Cl N4 O3 S
SMILES:N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCCN(C2=O)c2cncc3ccccc32)C1
InChi:InChI=1S/C27H25ClN4O3S/c28-21-7-6-20-15-31(36(34,35)18-26(16-29)9-10-26)17-27(23(20)12-21)8-3-11-32(25(27)33)24-14-30-13-19-4-1-2-5-22(19)24/h1-2,4-7,12-14H,3,8-11,15,17-18H2/t27-/m1/s1
定義日:2023-08-22
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-piperidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
S9X
S9X
表記:2-azanyl-2-butyl-hexanal
組成式:C10 H21 N O2
SMILES:CCCCC(N)(CCCC)C(O)=O
InChi:InChI=1S/C10H21NO2/c1-3-5-7-10(11,9(12)13)8-6-4-2/h3-8,11H2,1-2H3,(H,12,13)
定義日:2022-12-15
最終更新日:2023-11-03
公開日:2023-10-11
識別子（ID）:2-azanyl-2-butyl-hexanoic acid
T69
T69
表記:(2E)-3-{(2R,4S)-2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic acid
組成式:C19 H35 N O4 S
SMILES:CC(=C/C1NC(SC1)C(C)C(O)CC(C)CC(O)C(C)(C)C)C(=O)O
InChi:InChI=1S/C19H35NO4S/c1-11(8-16(22)19(4,5)6)7-15(21)13(3)17-20-14(10-25-17)9-12(2)18(23)24/h9,11,13-17,20-22H,7-8,10H2,1-6H3,(H,23,24)/b12-9+/t11-,13-,14-,15-,16-,17+/m0/s1
定義日:2022-07-18
最終更新日:2023-11-03
公開日:2023-05-24
識別子（ID）:(2E)-3-{(2R,4S)-2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic acid
T79
T79
表記:(2S)-2-azanylhex-4-ynoic acid
組成式:C6 H9 N O2
SMILES:CC#CC[CH](N)C(O)=O
InChi:InChI=1S/C6H9NO2/c1-2-3-4-5(7)6(8)9/h5H,4,7H2,1H3,(H,8,9)/t5-/m0/s1
別名:(S)-2-Aminohex-4-ynoic acid
定義日:2022-12-21
最終更新日:2023-11-03
公開日:2023-03-15
識別子（ID）:(2~{S})-2-azanylhex-4-ynoic acid
T7C
T7C
表記:3-({2-[(2-amino-2-oxoethyl)amino]ethyl}sulfanyl)propanoic acid
組成式:C7 H14 N2 O3 S
SMILES:O=C(N)CNCCSCCC(=O)O
InChi:InChI=1S/C7H14N2O3S/c8-6(10)5-9-2-4-13-3-1-7(11)12/h9H,1-5H2,(H2,8,10)(H,11,12)
定義日:2022-07-19
最終更新日:2023-11-03
公開日:2023-05-24
識別子（ID）:3-({2-[(2-amino-2-oxoethyl)amino]ethyl}sulfanyl)propanoic acid
T7H
T7H
表記:3-({2-[(carboxymethyl)amino]ethyl}sulfanyl)propanoic acid
組成式:C7 H13 N O4 S
SMILES:OC(=O)CNCCSCCC(=O)O
InChi:InChI=1S/C7H13NO4S/c9-6(10)1-3-13-4-2-8-5-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12)
定義日:2022-07-19
最終更新日:2023-11-03
公開日:2023-05-24
識別子（ID）:3-({2-[(carboxymethyl)amino]ethyl}sulfanyl)propanoic acid
T8L
T8L
表記:Thio-phosohothreonine
組成式:C4 H10 N O5 P S
SMILES:C[CH](O[P](O)(S)=O)[CH](N)C(O)=O
InChi:InChI=1S/C4H10NO5PS/c1-2(3(5)4(6)7)10-11(8,9)12/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,12)/t2-,3+/m1/s1
定義日:2017-12-22
最終更新日:2023-11-03
公開日:2018-01-03
識別子（ID）:(2~{S},3~{R})-2-azanyl-3-[oxidanyl(sulfanyl)phosphoryl]oxy-butanoic acid
T9E
T9E
表記:Selenothreonine
組成式:C4 H9 N O2 Se
SMILES:C[CH]([SeH])[CH](N)C(O)=O
InChi:InChI=1S/C4H9NO2Se/c1-2(8)3(5)4(6)7/h2-3,8H,5H2,1H3,(H,6,7)/t2-,3+/m1/s1
定義日:2018-02-17
最終更新日:2023-11-03
公開日:2019-02-20
識別子（ID）:(2~{R},3~{R})-2-azanyl-3-selanyl-butanoic acid

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件を2024-07-24に公開中

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