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TXK
TXK
表記:[(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-1-propylpyrrolidin-3-yl]ethyl}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
組成式:C33 H38 N2 O2
SMILES:CCCN1CCC(C1)CCc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:InChI=1S/C33H38N2O2/c1-2-19-34-20-16-25(23-34)9-8-24-10-12-26(13-11-24)31-30-15-14-29(36)21-28(30)22-33(17-18-33)35(31)32(37)27-6-4-3-5-7-27/h3-7,10-15,21,25,31,36H,2,8-9,16-20,22-23H2,1H3/t25-,31-/m1/s1
定義日:2022-07-29
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:[(1'R)-6'-hydroxy-1'-(4-{2-[(3R)-1-propylpyrrolidin-3-yl]ethyl}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
ZGY
ZGY
表記:2-[(5-bromo-2-{4-[(cyanomethyl)sulfamoyl]anilino}pyrimidin-4-yl)amino]-6-fluorobenzamide
組成式:C19 H15 Br F N7 O3 S
SMILES:NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(cc2)S(=O)(=O)NCC#N)ncc1Br
InChi:InChI=1S/C19H15BrFN7O3S/c20-13-10-24-19(26-11-4-6-12(7-5-11)32(30,31)25-9-8-22)28-18(13)27-15-3-1-2-14(21)16(15)17(23)29/h1-7,10,25H,9H2,(H2,23,29)(H2,24,26,27,28)
定義日:2021-04-27
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:2-[(5-bromo-2-{4-[(cyanomethyl)sulfamoyl]anilino}pyrimidin-4-yl)amino]-6-fluorobenzamide
TZ3
TZ3
表記:{(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)phenyl]-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl}(phenyl)methanone
組成式:C32 H36 N2 O2 S
SMILES:CCCN1CCC(C1)CSc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:InChI=1S/C32H36N2O2S/c1-2-17-33-18-14-23(21-33)22-37-28-11-8-24(9-12-28)30-29-13-10-27(35)19-26(29)20-32(15-16-32)34(30)31(36)25-6-4-3-5-7-25/h3-13,19,23,30,35H,2,14-18,20-22H2,1H3/t23-,30+/m0/s1
定義日:2022-07-29
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:{(1'R)-6'-hydroxy-1'-[4-({[(3S)-1-propylpyrrolidin-3-yl]methyl}sulfanyl)phenyl]-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl}(phenyl)methanone
JDW
JDW
表記:1-ethyl-2-[(1-ethylquinolin-2-yl)methyl]quinoline
組成式:C23 H24 N2
SMILES:CC[n+]1c(Cc2ccc3ccccc3[n+]2CC)ccc4ccccc14
InChi:InChI=1S/C23H24N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-16H,3-4,17H2,1-2H3/q+2
定義日:2022-04-26
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methyl]quinolin-1-ium
C0C
C0C
表記:1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide
組成式:C26 H30 Cl N3 O3
SMILES:O=C(NCc1cccc(c1)C(=O)NC)C1CCCN1C(=O)C1(CCCC1)c1ccc(Cl)cc1
InChi:InChI=1S/C26H30ClN3O3/c1-28-23(31)19-7-4-6-18(16-19)17-29-24(32)22-8-5-15-30(22)25(33)26(13-2-3-14-26)20-9-11-21(27)12-10-20/h4,6-7,9-12,16,22H,2-3,5,8,13-15,17H2,1H3,(H,28,31)(H,29,32)/t22-/m1/s1
定義日:2021-11-18
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide
C3I
C3I
表記:N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
組成式:C22 H26 N2 O3
SMILES:O=C(N(C)CC(=O)Nc1ccc(OC)cc1)C1(CCCC1)c1ccccc1
InChi:InChI=1S/C22H26N2O3/c1-24(16-20(25)23-18-10-12-19(27-2)13-11-18)21(26)22(14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,23,25)
定義日:2021-11-18
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
8II
8II
表記:3-({4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl}amino)propan-1-ol
組成式:C18 H18 Cl N5 O
SMILES:OCCCNc1nccc(c1)c1ccnc(Nc2cc(Cl)ccc2)n1
InChi:InChI=1S/C18H18ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,22,23,24)
定義日:2021-09-20
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:3-({4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl}amino)propan-1-ol
TQF
TQF
表記:[(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
組成式:C29 H30 N2 O3
SMILES:CCN1CC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:InChI=1S/C29H30N2O3/c1-2-30-18-25(19-30)34-24-11-8-20(9-12-24)27-26-13-10-23(32)16-22(26)17-29(14-15-29)31(27)28(33)21-6-4-3-5-7-21/h3-13,16,25,27,32H,2,14-15,17-19H2,1H3/t27-/m1/s1
定義日:2022-07-28
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:[(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
ETL
ETL
表記:1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b]pyridin-5-yl-D-prolinamide
組成式:C23 H24 Cl N5 O2
SMILES:Clc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC1C(=O)Nc1ccc2[NH]ncc2n1
InChi:InChI=1S/C23H24ClN5O2/c24-16-7-5-15(6-8-16)23(11-1-2-12-23)22(31)29-13-3-4-19(29)21(30)27-20-10-9-17-18(26-20)14-25-28-17/h5-10,14,19H,1-4,11-13H2,(H,25,28)(H,26,27,30)/t19-/m1/s1
定義日:2021-12-13
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b]pyridin-5-yl-D-prolinamide
ITO
ITO
表記:[6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic acid
組成式:C8 H6 Cl2 N2 O6 P2
SMILES:O[P](O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1[P](O)(O)=O
InChi:InChI=1S/C8H6Cl2N2O6P2/c9-3-1-5-6(2-4(3)10)12-8(20(16,17)18)7(11-5)19(13,14)15/h1-2H,(H2,13,14,15)(H2,16,17,18)
定義日:2022-04-12
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:[6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic acid
WAX
WAX
表記:(3-aminophenyl)(morpholin-4-yl)methanone
組成式:C11 H14 N2 O2
SMILES:O=C(c1cccc(N)c1)N1CCOCC1
InChi:InChI=1S/C11H14N2O2/c12-10-3-1-2-9(8-10)11(14)13-4-6-15-7-5-13/h1-3,8H,4-7,12H2
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:(3-aminophenyl)(morpholin-4-yl)methanone
VF3
VF3
表記:4-(thiophene-2-sulfonyl)morpholine
組成式:C8 H11 N O3 S2
SMILES:O=S(=O)(N1CCOCC1)c1cccs1
InChi:InChI=1S/C8H11NO3S2/c10-14(11,8-2-1-7-13-8)9-3-5-12-6-4-9/h1-2,7H,3-6H2
定義日:2022-08-29
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:4-(thiophene-2-sulfonyl)morpholine
WBQ
WBQ
表記:6-(2-methoxyanilino)-6-oxohexanoic acid
組成式:C13 H17 N O4
SMILES:COc1ccccc1NC(=O)CCCCC(=O)O
InChi:InChI=1S/C13H17NO4/c1-18-11-7-3-2-6-10(11)14-12(15)8-4-5-9-13(16)17/h2-3,6-7H,4-5,8-9H2,1H3,(H,14,15)(H,16,17)
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:6-(2-methoxyanilino)-6-oxohexanoic acid
VUE
VUE
表記:2-(4-chloro-2-nitroanilino)ethan-1-ol
組成式:C8 H9 Cl N2 O3
SMILES:Clc1cc(c(NCCO)cc1)N(=O)=O
InChi:InChI=1S/C8H9ClN2O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4H2
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:2-(4-chloro-2-nitroanilino)ethan-1-ol
WCB
WCB
表記:1-[(2S)-2-methylmorpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one
組成式:C11 H15 N O2 S
SMILES:O=C(Cc1ccsc1)N1CC(C)OCC1
InChi:InChI=1S/C11H15NO2S/c1-9-7-12(3-4-14-9)11(13)6-10-2-5-15-8-10/h2,5,8-9H,3-4,6-7H2,1H3/t9-/m0/s1
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:1-[(2S)-2-methylmorpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one
VIX
VIX
表記:(2R)-(4-chlorophenyl)(morpholin-4-yl)acetic acid
組成式:C12 H14 Cl N O3
SMILES:OC(=O)C(N1CCOCC1)c1ccc(Cl)cc1
InChi:InChI=1S/C12H14ClNO3/c13-10-3-1-9(2-4-10)11(12(15)16)14-5-7-17-8-6-14/h1-4,11H,5-8H2,(H,15,16)/t11-/m1/s1
定義日:2022-08-29
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:(2R)-(4-chlorophenyl)(morpholin-4-yl)acetic acid
VY2
VY2
表記:ethyl (3-methylanilino)(oxo)acetate
組成式:C11 H13 N O3
SMILES:O=C(Nc1cc(C)ccc1)C(=O)OCC
InChi:InChI=1S/C11H13NO3/c1-3-15-11(14)10(13)12-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,12,13)
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:ethyl (3-methylanilino)(oxo)acetate
VY6
VY6
表記:2-[(morpholin-4-yl)methyl]furan-3-carboxylic acid
組成式:C10 H13 N O4
SMILES:O=C(O)c1ccoc1CN1CCOCC1
InChi:InChI=1S/C10H13NO4/c12-10(13)8-1-4-15-9(8)7-11-2-5-14-6-3-11/h1,4H,2-3,5-7H2,(H,12,13)
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:2-[(morpholin-4-yl)methyl]furan-3-carboxylic acid
VYU
VYU
表記:4-(4-ethylpiperazin-1-yl)aniline
組成式:C12 H19 N3
SMILES:CCN1CCN(CC1)c1ccc(N)cc1
InChi:InChI=1S/C12H19N3/c1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:4-(4-ethylpiperazin-1-yl)aniline
V4X
V4X
表記:3-oxo-3-(thiomorpholin-4-yl)propanenitrile
組成式:C7 H10 N2 O S
SMILES:O=C(CC#N)N1CCSCC1
InChi:InChI=1S/C7H10N2OS/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2
定義日:2022-08-29
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:3-oxo-3-(thiomorpholin-4-yl)propanenitrile
VP0
VP0
表記:[(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
組成式:C13 H15 N O3
SMILES:O=C(O)CC1c2ccccc2CCN1C(C)=O
InChi:InChI=1S/C13H15NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)/t12-/m0/s1
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:[(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
U2U
U2U
表記:N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
組成式:C23 H21 N3 O4 S
SMILES:COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1cc2ccnc(N)c2cc1
InChi:InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
定義日:2022-08-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
VBW
VBW
表記:6-fluoranyl-2-methyl-quinolin-4-ol
組成式:C10 H8 F N O
SMILES:Cc1cc(O)c2cc(F)ccc2n1
InChi:InChI=1S/C10H8FNO/c1-6-4-10(13)8-5-7(11)2-3-9(8)12-6/h2-5H,1H3,(H,12,13)
定義日:2021-05-05
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:6-fluoranyl-2-methyl-quinolin-4-ol
VRL
VRL
表記:methyl (1R)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
組成式:C11 H13 N O3
SMILES:O=C(OC)C1NCCc2cc(O)ccc12
InChi:InChI=1S/C11H13NO3/c1-15-11(14)10-9-3-2-8(13)6-7(9)4-5-12-10/h2-3,6,10,12-13H,4-5H2,1H3/t10-/m1/s1
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:methyl (1R)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
W8B
W8B
表記:4-chloro-5-(morpholin-4-yl)pyridazin-3(2H)-one
組成式:C8 H10 Cl N3 O2
SMILES:ClC1=C(C=NNC1=O)N1CCOCC1
InChi:InChI=1S/C8H10ClN3O2/c9-7-6(5-10-11-8(7)13)12-1-3-14-4-2-12/h5H,1-4H2,(H,11,13)
定義日:2022-09-02
最終更新日:2022-10-28
公開日:2022-11-02
識別子（ID）:4-chloro-5-(morpholin-4-yl)pyridazin-3(2H)-one

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